 vasp.5.3.5 31Mar14 (build Jul 10 2015 12:06:01) complex                        
  
 executed on             LinuxIFC date 2017.08.11  19:37:57
 running on  432 total cores
 distrk:  each k-point on  108 cores,    4 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,    9 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: Ca5 H O13 P3                            
  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
 


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


 ion  position               nearest neighbor table
   1  0.338  0.082  0.020- 108 1.55  89 2.37  78 2.48
   2  0.338  0.082  0.354- 109 1.55  87 2.37  79 2.48
   3  0.338  0.082  0.687- 110 1.55  88 2.37  80 2.48
   4  0.652  0.912  0.308- 111 1.55  85 2.36  81 2.52
   5  0.652  0.912  0.641- 112 1.55  86 2.36  82 2.52
   6  0.652  0.912  0.974- 113 1.55  84 2.36  83 2.52
   7  0.918  0.256  0.020- 114 1.55  95 2.37  84 2.48
   8  0.918  0.256  0.354- 115 1.55  93 2.37  85 2.48
   9  0.918  0.256  0.687- 116 1.55  94 2.37  86 2.48
  10  0.088  0.740  0.308- 117 1.55  91 2.36  87 2.52
  11  0.088  0.740  0.641- 118 1.55  92 2.36  88 2.52
  12  0.088  0.740  0.974- 119 1.55  90 2.36  89 2.52
  13  0.744  0.662  0.020- 120 1.55  83 2.37  90 2.48
  14  0.744  0.662  0.354- 121 1.55  81 2.37  91 2.48
  15  0.744  0.662  0.687- 122 1.55  82 2.37  92 2.48
  16  0.260  0.348  0.308- 123 1.55  79 2.36  93 2.52
  17  0.260  0.348  0.641- 124 1.55  80 2.36  94 2.52
  18  0.260  0.348  0.974- 125 1.55  78 2.36  95 2.52
  19  0.662  0.918  0.187- 111 1.55  84 2.37  81 2.48
  20  0.662  0.918  0.520- 112 1.55  85 2.37  82 2.48
  21  0.662  0.918  0.854- 113 1.55  86 2.37  83 2.48
  22  0.348  0.088  0.141- 108 1.55  87 2.36  78 2.52
  23  0.348  0.088  0.474- 109 1.55  88 2.36  79 2.52
  24  0.348  0.088  0.808- 110 1.55  89 2.36  80 2.52
  25  0.082  0.744  0.187- 117 1.55  90 2.37  87 2.48
  26  0.082  0.744  0.520- 118 1.55  91 2.37  88 2.48
  27  0.082  0.744  0.854- 119 1.55  92 2.37  89 2.48
  28  0.912  0.260  0.141- 114 1.55  93 2.36  84 2.52
  29  0.912  0.260  0.474- 115 1.55  94 2.36  85 2.52
  30  0.912  0.260  0.808- 116 1.55  95 2.36  86 2.52
  31  0.256  0.338  0.187- 123 1.55  78 2.37  93 2.48
  32  0.256  0.338  0.520- 124 1.55  79 2.37  94 2.48
  33  0.256  0.338  0.854- 125 1.55  80 2.37  95 2.48
  34  0.740  0.652  0.141- 120 1.55  81 2.36  90 2.52
  35  0.740  0.652  0.474- 121 1.55  82 2.36  91 2.52
  36  0.740  0.652  0.808- 122 1.55  83 2.36  92 2.52
  37  0.155  0.487  0.081- 114 1.55 105 2.41  98 2.44
  38  0.155  0.487  0.414- 115 1.55 106 2.41  96 2.44
  39  0.155  0.487  0.747- 116 1.55 107 2.41  97 2.44
  40  0.845  0.513  0.247- 117 1.55  99 2.41 102 2.44
  41  0.845  0.513  0.581- 118 1.55 100 2.41 103 2.44
  42  0.845  0.513  0.914- 119 1.55 101 2.41 104 2.44
  43  0.513  0.668  0.081- 120 1.55 105 2.41  98 2.44
  44  0.513  0.668  0.414- 121 1.55 106 2.41  96 2.44
  45  0.513  0.668  0.747- 122 1.55 107 2.41  97 2.44
  46  0.487  0.332  0.247- 123 1.55  99 2.41 102 2.44
  47  0.487  0.332  0.581- 124 1.55 100 2.41 103 2.44
  48  0.487  0.332  0.914- 125 1.55 101 2.41 104 2.44
  49  0.332  0.845  0.081- 108 1.55 105 2.41  98 2.44
  50  0.332  0.845  0.414- 109 1.55 106 2.41  96 2.44
  51  0.332  0.845  0.747- 110 1.55 107 2.41  97 2.44
  52  0.668  0.155  0.247- 111 1.55  99 2.41 102 2.44
  53  0.668  0.155  0.581- 112 1.55 100 2.41 103 2.44
  54  0.668  0.155  0.914- 113 1.55 101 2.41 104 2.44
  55  0.588  0.125  0.079- 108 1.56  84 2.37 101 2.44 102 2.48
  56  0.588  0.125  0.412- 109 1.56  85 2.37  99 2.45 103 2.48
  57  0.588  0.125  0.745- 110 1.56  86 2.37 100 2.44 104 2.48
  58  0.412  0.875  0.245- 111 1.56  87 2.37 105 2.44  96 2.48
  59  0.412  0.875  0.579- 112 1.56  88 2.37 106 2.44  97 2.48
  60  0.412  0.875  0.912- 113 1.56  89 2.37 107 2.45  98 2.48
  61  0.875  0.464  0.079- 114 1.56  90 2.37 101 2.44 102 2.48
  62  0.875  0.464  0.412- 115 1.56  91 2.37  99 2.45 103 2.48
  63  0.875  0.464  0.745- 116 1.56  92 2.37 100 2.44 104 2.48
  64  0.125  0.536  0.245- 117 1.56  93 2.37 105 2.44  96 2.48
  65  0.125  0.536  0.579- 118 1.56  94 2.37 106 2.44  97 2.48
  66  0.125  0.536  0.912- 119 1.56  95 2.37 107 2.45  98 2.48
  67  0.536  0.412  0.079- 120 1.56  78 2.37 101 2.44 102 2.48
  68  0.536  0.412  0.412- 121 1.56  79 2.37  99 2.45 103 2.48
  69  0.536  0.412  0.745- 122 1.56  80 2.37 100 2.44 104 2.48
  70  0.464  0.588  0.245- 123 1.56  81 2.37 105 2.44  96 2.48
  71  0.464  0.588  0.579- 124 1.56  82 2.37 106 2.44  97 2.48
  72  0.464  0.588  0.912- 125 1.56  83 2.37 107 2.45  98 2.48
  73  0.000  0.000  0.092- 129 0.98  84 2.41  90 2.41  78 2.41
  74  0.000  1.000  0.758- 130 0.98  92 2.41  86 2.41  80 2.41
  75  0.000  0.000  0.258- 126 0.98  93 2.41  87 2.41  81 2.41
  76  0.000  0.000  0.425- 127 0.97  85 2.41  79 2.41  91 2.41
  77  0.000  0.000  0.925- 128 0.98  89 2.41  95 2.41  83 2.41
  78  0.251  0.251  0.080-  18 2.36  31 2.37  67 2.37  73 2.41   1 2.48  22 2.52
  79  0.251  0.251  0.413-  16 2.36  32 2.37  68 2.37  76 2.41   2 2.48  23 2.52
  80  0.251  0.251  0.747-  17 2.36  33 2.37  69 2.37  74 2.41   3 2.48  24 2.52
  81  0.749  0.749  0.247-  34 2.36  14 2.37  70 2.37  75 2.41  19 2.48   4 2.52
  82  0.749  0.749  0.580-  35 2.36  15 2.37  71 2.37  20 2.48   5 2.52
  83  0.749  0.749  0.913-  36 2.36  13 2.37  72 2.37  77 2.41  21 2.48   6 2.52
  84  0.749  1.000  0.080-   6 2.36  19 2.37  55 2.37  73 2.41   7 2.48  28 2.52
  85  0.749  0.000  0.413-   4 2.36  20 2.37  56 2.37  76 2.41   8 2.48  29 2.52
  86  0.749  1.000  0.747-   5 2.36  21 2.37  57 2.37  74 2.41   9 2.48  30 2.52
  87  0.251  0.000  0.247-  22 2.36   2 2.37  58 2.37  75 2.41  25 2.48  10 2.52
  88  0.251  0.000  0.580-  23 2.36   3 2.37  59 2.37  26 2.48  11 2.52
  89  0.251  1.000  0.913-  24 2.36   1 2.37  60 2.37  77 2.41  27 2.48  12 2.52
  90  0.000  0.749  0.080-  12 2.36  25 2.37  61 2.37  73 2.41  13 2.48  34 2.52
  91  1.000  0.749  0.413-  10 2.36  26 2.37  62 2.37  76 2.41  14 2.48  35 2.52
  92  0.000  0.749  0.747-  11 2.36  27 2.37  63 2.37  74 2.41  15 2.48  36 2.52
  93  1.000  0.251  0.247-  28 2.36   8 2.37  64 2.37  75 2.41  31 2.48  16 2.52
  94  1.000  0.251  0.580-  29 2.36   9 2.37  65 2.37  32 2.48  17 2.52
  95  0.000  0.251  0.913-  30 2.36   7 2.37  66 2.37  77 2.41  33 2.48  18 2.52
  96  0.333  0.667  0.330-  44 2.44  38 2.44  50 2.44  70 2.48  58 2.48  64 2.48
  97  0.333  0.667  0.664-  45 2.44  51 2.44  39 2.44  59 2.48  71 2.48  65 2.48
  98  0.333  0.667  0.997-  43 2.44  37 2.44  49 2.44  72 2.48  60 2.48  66 2.48
  99  0.667  0.333  0.329-  46 2.41  52 2.41  40 2.41  68 2.45  62 2.45  56 2.45
 100  0.667  0.333  0.663-  47 2.41  41 2.41  53 2.41  69 2.44  63 2.44  57 2.44
 101  0.667  0.333  0.996-  48 2.41  54 2.41  42 2.41  67 2.44  61 2.44  55 2.44
 102  0.667  0.333  0.164-  46 2.44  52 2.44  40 2.44  55 2.48  67 2.48  61 2.48
 103  0.667  0.333  0.497-  47 2.44  41 2.44  53 2.44  56 2.48  68 2.48  62 2.48
 104  0.667  0.333  0.830-  48 2.44  42 2.44  54 2.44  57 2.48  69 2.48  63 2.48
 105  0.333  0.667  0.163-  43 2.41  49 2.41  37 2.41  70 2.44  64 2.44  58 2.44
 106  0.333  0.667  0.496-  44 2.41  50 2.41  38 2.41  71 2.44  65 2.44  59 2.44
 107  0.333  0.667  0.829-  51 2.41  45 2.41  39 2.41  72 2.45  66 2.45  60 2.45
 108  0.399  0.030  0.080-  49 1.55  22 1.55   1 1.55  55 1.56
 109  0.399  0.030  0.414-  50 1.55  23 1.55   2 1.55  56 1.56
 110  0.399  0.030  0.747-  51 1.55  24 1.55   3 1.55  57 1.56
 111  0.601  0.970  0.247-  52 1.55   4 1.55  19 1.55  58 1.56
 112  0.601  0.970  0.580-  53 1.55   5 1.55  20 1.55  59 1.56
 113  0.601  0.970  0.914-  54 1.55   6 1.55  21 1.55  60 1.56
 114  0.970  0.369  0.080-  37 1.55  28 1.55   7 1.55  61 1.56
 115  0.970  0.369  0.414-  38 1.55  29 1.55   8 1.55  62 1.56
 116  0.970  0.369  0.747-  39 1.55  30 1.55   9 1.55  63 1.56
 117  0.030  0.631  0.247-  40 1.55  10 1.55  25 1.55  64 1.56
 118  0.030  0.631  0.580-  41 1.55  11 1.55  26 1.55  65 1.56
 119  0.030  0.631  0.914-  42 1.55  12 1.55  27 1.55  66 1.56
 120  0.631  0.601  0.080-  43 1.55  34 1.55  13 1.55  67 1.56
 121  0.631  0.601  0.414-  44 1.55  35 1.55  14 1.55  68 1.56
 122  0.631  0.601  0.747-  45 1.55  36 1.55  15 1.55  69 1.56
 123  0.369  0.399  0.247-  46 1.55  16 1.55  31 1.55  70 1.56
 124  0.369  0.399  0.580-  47 1.55  17 1.55  32 1.55  71 1.56
 125  0.369  0.399  0.914-  48 1.55  18 1.55  33 1.55  72 1.56
 126  0.000  0.000  0.306-  75 0.98
 127  0.000  0.000  0.472-  76 0.97
 128  0.000  0.000  0.972-  77 0.98
 129  0.000  1.000  0.139-  73 0.98
 130  0.000  1.000  0.806-  74 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=    513
   number of dos      NEDOS =   1000   number of ions     NIONS =    130
   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   5
 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 =  Ca5 H O13 P3                            

 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 =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    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  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.209E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  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 =  0.49E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.60        85.05
  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 =      F    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



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


 conjugate gradient 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           85
 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) 
   0.33798927  0.08209616  0.02049322
   0.33799249  0.08208738  0.35382444
   0.33793461  0.08207825  0.68717039
   0.65229756  0.91244817  0.30784580
   0.65227860  0.91244185  0.64116937
   0.65235174  0.91246826  0.97449875
   0.91790468  0.25589237  0.02049347
   0.91791338  0.25590426  0.35382462
   0.91792250  0.25585571  0.68717057
   0.08755119  0.73984915  0.30784589
   0.08755767  0.73983639  0.64116943
   0.08753104  0.73988307  0.97449881
   0.74410707  0.66201133  0.02049338
   0.74409509  0.66200817  0.35382456
   0.74414378  0.66206592  0.68717045
   0.26015124  0.34770185  0.30784589
   0.26016381  0.34772101  0.64116937
   0.26011717  0.34764764  0.97449875
   0.66206527  0.91792166  0.18717042
   0.66201067  0.91790372  0.52049327
   0.66200751  0.91791266  0.85382438
   0.34772125  0.08755806  0.14116935
   0.34764838  0.08753171  0.47449869
   0.34770235  0.08755174  0.80784583
   0.08207745  0.74414420  0.18717059
   0.08209531  0.74410766  0.52049345
   0.08208657  0.74409568  0.85382462
   0.91244227  0.26016357  0.14116946
   0.91246873  0.26011679  0.47449878
   0.91244876  0.26015085  0.80784589
   0.25585613  0.33793408  0.18717049
   0.25589281  0.33798862  0.52049339
   0.25590482  0.33799180  0.85382456
   0.73983610  0.65227896  0.14116941
   0.73988265  0.65235203  0.47449875
   0.73984867  0.65229815  0.80784589
   0.15478486  0.48723280  0.08068997
   0.15479851  0.48721948  0.41402712
   0.15477736  0.48723200  0.74736601
   0.84522283  0.51276815  0.24736598
   0.84521520  0.51276720  0.58068997
   0.84520155  0.51278055  0.91402710
   0.51276630  0.66755098  0.08068984
   0.51277953  0.66757792  0.41402701
   0.51276708  0.66754430  0.74736583
   0.48723271  0.33245564  0.24736580
   0.48723340  0.33244893  0.58068985
   0.48722032  0.33242217  0.91402698
   0.33244795  0.84521532  0.08069000
   0.33242106  0.84520179  0.41402718
   0.33245456  0.84522265  0.74736601
   0.66754520  0.15477693  0.24736598
   0.66755188  0.15478435  0.58069003
   0.66757882  0.15479797  0.91402721
   0.58835143  0.12472576  0.07856411
   0.58832115  0.12471855  0.41191590
   0.58832544  0.12474285  0.74522316
   0.41167459  0.87525708  0.24522318
   0.41164851  0.87527412  0.57856411
   0.41167873  0.87528133  0.91191596
   0.87527430  0.46362516  0.07856385
   0.87528151  0.46360201  0.41191569
   0.87525725  0.46358207  0.74522299
   0.12474265  0.53641796  0.24522302
   0.12472563  0.53637481  0.57856387
   0.12471838  0.53639787  0.91191572
   0.53637487  0.41164845  0.07856404
   0.53639799  0.41167876  0.41191584
   0.53641802  0.41167450  0.74522311
   0.46358195  0.58832544  0.24522312
   0.46362504  0.58835149  0.57856405
   0.46360189  0.58832121  0.91191590
   0.00000000  0.00000000  0.09182464
   0.00000000  0.99999988  0.75846720
   0.00000000  0.00000016  0.25846726
   0.00000000  0.00000012  0.42500001
   0.00000000  0.00000000  0.92514110
   0.25062332  0.25062537  0.07984542
   0.25062725  0.25062525  0.41317764
   0.25063506  0.25065330  0.74650717
   0.74936491  0.74934661  0.24650715
   0.74937665  0.74937451  0.57984543
   0.74937266  0.74937463  0.91317767
   0.74937487  0.99999768  0.07984539
   0.74937487  0.00000168  0.41317764
   0.74934703  0.99998158  0.74650717
   0.25065297  0.00001842  0.24650712
   0.25062513  0.00000232  0.57984537
   0.25062504  0.99999821  0.91317761
   0.00000195  0.74937695  0.07984543
   0.99999791  0.74937284  0.41317767
   0.00001812  0.74936521  0.74650717
   0.99998182  0.25063476  0.24650715
   0.99999785  0.25062299  0.57984543
   0.00000198  0.25062707  0.91317767
   0.33333311  0.66666675  0.33023483
   0.33333307  0.66666681  0.66357732
   0.33333311  0.66666681  0.99690026
   0.66666651  0.33333313  0.32922787
   0.66666657  0.33333316  0.66255373
   0.66666651  0.33333313  0.99589264
   0.66666687  0.33333313  0.16357729
   0.66666675  0.33333307  0.49690023
   0.66666681  0.33333311  0.83023483
   0.33333337  0.66666675  0.16255374
   0.33333340  0.66666681  0.49589267
   0.33333340  0.66666681  0.82922787
   0.39947549  0.03025916  0.08024172
   0.39944142  0.03023087  0.41358060
   0.39944884  0.03025578  0.74691540
   0.60055119  0.96974438  0.24691539
   0.60052454  0.96974099  0.58024180
   0.60055876  0.96976942  0.91358060
   0.96974122  0.36921614  0.08024172
   0.96976948  0.36921030  0.41358060
   0.96974468  0.36919296  0.74691540
   0.03025501  0.63080686  0.24691537
   0.03025848  0.63078368  0.58024174
   0.03023001  0.63078940  0.91358060
   0.63078338  0.60052443  0.08024171
   0.63078922  0.60055858  0.41358057
   0.63080657  0.60055113  0.74691534
   0.36919349  0.39944875  0.24691533
   0.36921662  0.39947537  0.58024174
   0.36921090  0.39944118  0.91358060
   0.00000000  0.00000013  0.30565700
   0.00000000  0.00000000  0.47200000
   0.00000000  0.00000000  0.97233516
   0.00000000  0.99999988  0.13901716
   0.00000000  0.99999982  0.80565703
 
 position of ions in cartesian coordinates  (Angst):
   2.83642872  0.67913310  0.42491775
   2.83650137  0.67906050  7.33639065
   2.83599216  0.67898493 14.24816905
   1.87292448  7.54814548  6.38304430
   1.87277360  7.54809322 13.29435865
   1.87334609  7.54831165 20.20579350
   7.54580710  2.11684660  0.42492281
   7.54583343  2.11694497  7.33639434
   7.54615242  2.11654336 14.24817277
  -2.69727474  6.12033561  6.38304617
  -2.69715197  6.12023010 13.29435989
  -2.69762916  6.12061617 20.20579472
   3.94600925  5.47642920  0.42492100
   3.94590990  5.47640307  7.33639312
   3.94609921  5.47688086 14.24817030
   0.82435409  2.87633229  6.38304617
   0.82438271  2.87649081 13.29435865
   0.82428762  2.87588384 20.20579350
   1.94008536  7.59342447  3.88089444
   1.93964952  7.59327605 10.79219396
   1.93957664  7.59335002 17.70366464
   2.90330362  0.72431619  2.92708310
   2.90273345  0.72409819  9.83851702
   2.90315331  0.72426393 16.75032016
  -2.77007426  6.15586604  3.88089815
  -2.76972917  6.15556379 10.79219767
  -2.76975542  6.15546468 17.70366958
   7.47322970  2.15217980  2.92708527
   7.47370596  2.15179274  9.83851888
   7.47335254  2.15207453 16.75032140
   0.82997817  2.79552929  3.88089599
   0.83006812  2.79598045 10.79219643
   0.83016762  2.79600683 17.70366835
   3.95169481  5.39591909  2.92708434
   3.95179046  5.39652359  9.83851826
   3.95172327  5.39607785 16.75032140
  -0.84853281  4.03058959  1.67307019
  -0.84833880  4.03047939  8.58466632
  -0.84860056  4.03058294 15.49629828
   5.62467992  4.24182844  5.12902242
   5.62461159  4.24182055 12.04034543
   5.62441745  4.24193100 18.95194094
   1.70974823  5.52225551  1.67306756
   1.70974596  5.52247837  8.58466383
   1.70978751  5.52220028 15.49629457
   3.06628900  2.75020937  5.12901873
   3.06632757  2.75015390 12.04034294
   3.06633042  2.74993251 18.95193847
  -0.86121970  6.99196780  1.67307096
  -0.86141185  6.99185586  8.58466755
  -0.86119151  6.99202844 15.49629828
   5.63726945  1.28037825  5.12902242
   5.63729777  1.28043964 12.04034666
   5.63749007  1.28055231 18.95194341
   5.02432491  1.03178263  1.62899144
   5.02407012  1.03172297  8.54089098
   5.02399504  1.03192403 15.45186733
  -0.24791618  7.24048551  5.08459238
  -0.24824669  7.24062653 11.99626668
  -0.24799247  7.24068619 18.90816746
   6.14644701  3.83529750  1.62898620
   6.14662650  3.83510594  8.54088667
   6.14649000  3.83494101 15.45186362
  -1.37041284  4.43746938  5.08458900
  -1.37036929  4.43711240 11.99626175
  -1.37054870  4.43730321 18.90816253
   3.15747144  3.40532483  1.62899005
   3.15754759  3.40557556  8.54088976
   3.15775924  3.40554031 15.45186609
   1.61831898  4.86686935  5.08459116
   1.61860622  4.86708482 11.99626546
   1.61852964  4.86683434 18.90816622
   0.00000000  0.00000000  1.90394270
  -4.77607766  8.27240916 15.72647638
  -0.00000075  0.00000129  5.35920239
  -0.00000059  0.00000102  8.81218420
   0.00000000  0.00000000 19.18238475
   1.19698674  2.07327587  1.65555891
   1.19702488  2.07327489  8.56705261
   1.19696553  2.07350688 15.47849056
   3.57911284  6.19890253  5.11121501
   3.57909177  6.19913329 12.02283430
   3.57905305  6.19913428 18.93432847
   2.38207884  8.27239091  1.65555829
   7.15813795  0.00001386  8.56705261
   2.38188982  8.27225778 15.47849056
   2.39418840  0.00015238  5.11121438
   2.39399940  0.00001920 12.02283307
  -2.38206005  8.27239535 18.93432723
  -3.57906428  6.19915351  1.65555906
   5.97307322  6.19911948  8.56705323
  -3.57885377  6.19905637 15.47849056
   8.35493158  2.07335353  5.11121501
   8.35514095  2.07325615 12.02283430
  -1.19699563  2.07328992 18.93432847
  -0.00000256  5.51494075  6.84727067
  -0.00000313  5.51494125 13.75897739
  -0.00000285  5.51494125 20.67027876
   4.77607766  2.75746841  6.82639178
   4.77607808  2.75746865 13.73775372
   4.77607766  2.75746841 20.64938630
   4.77608107  2.75746841  3.39170153
   4.77608022  2.75746791 10.30300292
   4.77608065  2.75746816 17.21454591
   0.00000000  5.51494075  3.37047879
  -0.00000000  5.51494125 10.28211168
  -0.00000000  5.51494125 17.19366702
   3.67133221  0.25031618  1.66377593
   3.67114195  0.25008215  8.57540774
   3.67109385  0.25028825 15.48695506
   1.10498387  8.02212328  5.11967951
   1.10474559  8.02209518 12.03105287
   1.10493661  8.02233037 18.94268298
   7.49971471  3.05430738  1.66377593
   7.50001248  3.05425906  8.57540774
   7.49985847  3.05411557 15.48695506
  -2.72378236  5.21829309  5.11967920
  -2.72363843  5.21810129 12.03105165
  -2.72393777  5.21814862 18.94268298
   3.15718989  4.96778435  1.66377579
   3.15708256  4.96806688  8.57540714
   3.15728383  4.96800524 15.48695382
   1.61879553  3.30440391  5.11967829
   1.61888933  3.30462407 12.03105165
   1.61899793  3.30434129 18.94268298
  -0.00000061  0.00000105  6.33766047
   0.00000000  0.00000000  9.78670789
   0.00000000  0.00000000 20.16093245
  -4.77607766  8.27240916  2.88245842
  -4.77607737  8.27240866 16.70493633
 


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


 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   :      60919.62 KBytes
  max/ min on nodes  :       5697.77       4763.03


 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    75272. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24491. kBytes
   fftplans  :       3776. kBytes
   grid      :       7346. kBytes
   one-center:        171. kBytes
   wavefun   :       9488. 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     857.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          900
 Maximum index for augmentation-charges          705 (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    0.02: real time    0.03


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.47
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.53: real time    1.53

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.8217138E+04  (-0.3864770E+05)
 number of electron     857.0000000 magnetization 
 augmentation part      857.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -16485.18731986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3514.35234772
  PAW double counting   =     51593.61574452   -51284.66543115
  entropy T*S    EENTRO =        -0.04175552
  eigenvalues    EBANDS =      -270.09657503
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      8217.13777602 eV

  energy without entropy =     8217.17953154  energy(sigma->0) =     8217.15865378


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




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


     EDDAV:  cpu time    1.66: real time    1.66
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.66

 eigenvalue-minimisations  :  4815
 total energy-change (2. order) :-0.8422364E+04  (-0.8189296E+04)
 number of electron     857.0000000 magnetization 
 augmentation part      857.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -16485.18731986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3514.35234772
  PAW double counting   =     51593.61574452   -51284.66543115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8692.50265560
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -205.22654903 eV

  energy without entropy =     -205.22654903  energy(sigma->0) =     -205.22654903


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




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


     EDDAV:  cpu time    1.70: real time    1.70
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.70: real time    1.71

 eigenvalue-minimisations  :  4959
 total energy-change (2. order) :-0.7831518E+03  (-0.7798665E+03)
 number of electron     857.0000000 magnetization 
 augmentation part      857.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -16485.18731986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3514.35234772
  PAW double counting   =     51593.61574452   -51284.66543115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9475.65441648
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -988.37830991 eV

  energy without entropy =     -988.37830991  energy(sigma->0) =     -988.37830991


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




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


     EDDAV:  cpu time    1.99: real time    2.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.99: real time    2.00

 eigenvalue-minimisations  :  6030
 total energy-change (2. order) :-0.4022774E+02  (-0.4015527E+02)
 number of electron     857.0000000 magnetization 
 augmentation part      857.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -16485.18731986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3514.35234772
  PAW double counting   =     51593.61574452   -51284.66543115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9515.88215878
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =     -1028.60605221 eV

  energy without entropy =    -1028.60605221  energy(sigma->0) =    -1028.60605221


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




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


     EDDAV:  cpu time    2.26: real time    2.27
       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    2.31: real time    2.33

 eigenvalue-minimisations  :  7146
 total energy-change (2. order) :-0.3674320E+01  (-0.3673314E+01)
 number of electron     855.9999935 magnetization 
 augmentation part      134.6805341 magnetization 

 Broyden mixing:
  rms(total) = 0.10079E+02    rms(broyden)= 0.10075E+02
  rms(prec ) = 0.10431E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -16485.18731986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3514.35234772
  PAW double counting   =     51593.61574452   -51284.66543115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9519.55647838
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =     -1032.28037181 eV

  energy without entropy =    -1032.28037181  energy(sigma->0) =    -1032.28037181


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.13: real time    1.13

 eigenvalue-minimisations  :  4158
 total energy-change (2. order) : 0.1050128E+03  (-0.5678677E+02)
 number of electron     855.9999955 magnetization 
 augmentation part      124.7469040 magnetization 

 Broyden mixing:
  rms(total) = 0.43594E+01    rms(broyden)= 0.43580E+01
  rms(prec ) = 0.44067E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2885
  1.2885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -17538.02096582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3586.93550216
  PAW double counting   =     69020.11562260   -68863.64720511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8281.81127107
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -927.26755190 eV

  energy without entropy =     -927.26755190  energy(sigma->0) =     -927.26755190


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.01: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.42: real time    1.42

 eigenvalue-minimisations  :  5779
 total energy-change (2. order) : 0.9450898E+00  (-0.3145735E+01)
 number of electron     855.9999958 magnetization 
 augmentation part      122.5353849 magnetization 

 Broyden mixing:
  rms(total) = 0.18726E+01    rms(broyden)= 0.18722E+01
  rms(prec ) = 0.19056E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6049
  1.1899  2.0199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -17638.19367216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3594.61518112
  PAW double counting   =     86110.75809972   -86043.60190676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8099.06092941
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.32246215 eV

  energy without entropy =     -926.32246215  energy(sigma->0) =     -926.32246215


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.78: real time    0.79
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.19: real time    1.19

 eigenvalue-minimisations  :  4486
 total energy-change (2. order) : 0.2798280E+00  (-0.1349278E+01)
 number of electron     855.9999956 magnetization 
 augmentation part      123.2633957 magnetization 

 Broyden mixing:
  rms(total) = 0.39638E+00    rms(broyden)= 0.39621E+00
  rms(prec ) = 0.42987E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5501
  2.3548  1.1478  1.1478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -17562.42875422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3589.44332460
  PAW double counting   =     98940.43806857   -98932.33193490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8110.32410355
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.04263417 eV

  energy without entropy =     -926.04263417  energy(sigma->0) =     -926.04263417


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.26: real time    1.27

 eigenvalue-minimisations  :  4967
 total energy-change (2. order) : 0.4334646E+00  (-0.2822364E+00)
 number of electron     855.9999957 magnetization 
 augmentation part      122.5613552 magnetization 

 Broyden mixing:
  rms(total) = 0.12860E+00    rms(broyden)= 0.12845E+00
  rms(prec ) = 0.13657E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5558
  1.0759  1.0759  2.1172  1.9542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -17654.92956623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3595.92255929
  PAW double counting   =    101721.23110610  -101725.77497969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8011.21905443
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.60916962 eV

  energy without entropy =     -925.60916962  energy(sigma->0) =     -925.60916962


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.25: real time    1.25
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.66: real time    1.66

 eigenvalue-minimisations  :  6912
 total energy-change (2. order) :-0.2938743E-01  (-0.4074257E-01)
 number of electron     855.9999957 magnetization 
 augmentation part      122.3461267 magnetization 

 Broyden mixing:
  rms(total) = 0.76690E-01    rms(broyden)= 0.76664E-01
  rms(prec ) = 0.81788E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6918
  2.5947  2.5947  1.0913  1.0913  1.0872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -17659.22721721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3595.95200899
  PAW double counting   =    101239.05232791  -101240.39330338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8010.18313870
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.63855705 eV

  energy without entropy =     -925.63855705  energy(sigma->0) =     -925.63855705


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.22
  RMM-DIIS:  cpu time    1.15: real time    1.15
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.55: real time    1.56

 eigenvalue-minimisations  :  6690
 total energy-change (2. order) :-0.1531915E-01  (-0.1491497E-01)
 number of electron     855.9999956 magnetization 
 augmentation part      122.3237573 magnetization 

 Broyden mixing:
  rms(total) = 0.21263E-01    rms(broyden)= 0.21230E-01
  rms(prec ) = 0.23243E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6294
  2.5873  2.5873  1.5402  0.9341  1.0638  1.0638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -17661.99190222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3595.87380795
  PAW double counting   =    100987.95106320  -100986.18548494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8010.46212554
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.65387620 eV

  energy without entropy =     -925.65387620  energy(sigma->0) =     -925.65387620


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.25: real time    1.25
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.65: real time    1.66

 eigenvalue-minimisations  :  7370
 total energy-change (2. order) :-0.5181489E-02  (-0.5416943E-02)
 number of electron     855.9999956 magnetization 
 augmentation part      122.2459182 magnetization 

 Broyden mixing:
  rms(total) = 0.16222E-01    rms(broyden)= 0.16214E-01
  rms(prec ) = 0.17174E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7677
  3.0348  3.0348  2.4266  1.0418  1.0418  0.8971  0.8971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -17665.77042696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.07931930
  PAW double counting   =    101079.96886043  -101077.52197650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8007.57559931
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.65905769 eV

  energy without entropy =     -925.65905769  energy(sigma->0) =     -925.65905769


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.22: real time    1.22
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.62: real time    1.63

 eigenvalue-minimisations  :  7136
 total energy-change (2. order) :-0.1839194E-02  (-0.1517515E-02)
 number of electron     855.9999956 magnetization 
 augmentation part      122.2195847 magnetization 

 Broyden mixing:
  rms(total) = 0.61880E-02    rms(broyden)= 0.61822E-02
  rms(prec ) = 0.66853E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7082
  3.5574  2.5843  2.4518  1.0660  1.0660  1.0733  0.9335  0.9335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -17668.58697039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.18258533
  PAW double counting   =    101138.07117025  -101133.68227374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8006.80617367
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.66089689 eV

  energy without entropy =     -925.66089689  energy(sigma->0) =     -925.66089689


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    1.25: real time    1.26
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.66: real time    1.66

 eigenvalue-minimisations  :  7403
 total energy-change (2. order) :-0.5285845E-03  (-0.6804510E-03)
 number of electron     855.9999956 magnetization 
 augmentation part      122.1967322 magnetization 

 Broyden mixing:
  rms(total) = 0.32319E-02    rms(broyden)= 0.32262E-02
  rms(prec ) = 0.33435E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6940
  3.9045  2.7605  2.3779  1.5094  1.0603  1.0603  0.9391  0.9391  0.6951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -17669.49292015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.23795456
  PAW double counting   =    101129.54897631  -101124.96332612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8006.15287541
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.66142547 eV

  energy without entropy =     -925.66142547  energy(sigma->0) =     -925.66142547


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    1.25: real time    1.26
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.65: real time    1.66

 eigenvalue-minimisations  :  7401
 total energy-change (2. order) :-0.2568078E-03  (-0.2581035E-03)
 number of electron     855.9999956 magnetization 
 augmentation part      122.1845143 magnetization 

 Broyden mixing:
  rms(total) = 0.20876E-02    rms(broyden)= 0.20853E-02
  rms(prec ) = 0.21549E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7279
  4.3282  2.7901  2.1267  2.1267  1.0562  1.0562  1.0012  1.0012  0.8963  0.8963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -17669.71475408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.24352166
  PAW double counting   =    101135.69030722  -101130.79796806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8006.24355435
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.66168228 eV

  energy without entropy =     -925.66168228  energy(sigma->0) =     -925.66168228


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.24: real time    1.25
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.65: real time    1.66

 eigenvalue-minimisations  :  7320
 total energy-change (2. order) :-0.6974721E-04  (-0.7582880E-04)
 number of electron     855.9999956 magnetization 
 augmentation part      122.1797823 magnetization 

 Broyden mixing:
  rms(total) = 0.14769E-02    rms(broyden)= 0.14758E-02
  rms(prec ) = 0.15436E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7820
  4.4334  2.8058  2.3965  2.3965  1.9579  1.0595  1.0595  0.9464  0.9464  0.8862
  0.7139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -17669.79934237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.24462363
  PAW double counting   =    101136.27565659  -101131.18284966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8006.36060555
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.66175203 eV

  energy without entropy =     -925.66175203  energy(sigma->0) =     -925.66175203


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 42
  RMM-DIIS:  cpu time    1.22: real time    1.23
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.63: real time    1.64

 eigenvalue-minimisations  :  7155
 total energy-change (2. order) :-0.2347614E-04  (-0.2249146E-04)
 number of electron     855.9999956 magnetization 
 augmentation part      122.1773667 magnetization 

 Broyden mixing:
  rms(total) = 0.48977E-03    rms(broyden)= 0.48881E-03
  rms(prec ) = 0.51778E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7785
  4.6191  3.3219  2.7058  2.3852  1.8063  1.0628  1.0628  0.9292  0.9292  0.9141
  0.8027  0.8027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -17669.84134304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.24561069
  PAW double counting   =    101140.07014918  -101134.84500135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8006.45195632
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.66177550 eV

  energy without entropy =     -925.66177550  energy(sigma->0) =     -925.66177550


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.17: real time    1.17
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  6820
 total energy-change (2. order) :-0.1057623E-04  (-0.1014332E-04)
 number of electron     855.9999956 magnetization 
 augmentation part      122.1757115 magnetization 

 Broyden mixing:
  rms(total) = 0.19483E-03    rms(broyden)= 0.19397E-03
  rms(prec ) = 0.20987E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7874
  4.6471  3.7495  2.7036  2.3418  1.9227  1.3842  1.0615  1.0615  0.9490  0.9490
  0.8858  0.8858  0.6955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -17669.88557779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.24866631
  PAW double counting   =    101142.66859022  -101137.39750304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8006.45672711
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.66178608 eV

  energy without entropy =     -925.66178608  energy(sigma->0) =     -925.66178608


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.03: real time    1.03
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.44: real time    1.44

 eigenvalue-minimisations  :  5612
 total energy-change (2. order) :-0.3238354E-05  (-0.2463426E-05)
 number of electron     855.9999956 magnetization 
 augmentation part      122.1750779 magnetization 

 Broyden mixing:
  rms(total) = 0.10543E-03    rms(broyden)= 0.10502E-03
  rms(prec ) = 0.11174E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7471
  4.6256  3.9150  2.7961  2.3791  1.8323  1.2753  1.2753  1.0592  1.0592  0.9923
  0.8834  0.8834  0.7414  0.7414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -17669.90981821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.25030462
  PAW double counting   =    101143.13120630  -101137.84435879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8006.44988859
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.66178932 eV

  energy without entropy =     -925.66178932  energy(sigma->0) =     -925.66178932


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.25: real time    1.26

 eigenvalue-minimisations  :  4442
 total energy-change (2. order) :-0.1230757E-05  (-0.1362600E-05)
 number of electron     855.9999956 magnetization 
 augmentation part      122.1750064 magnetization 

 Broyden mixing:
  rms(total) = 0.10837E-03    rms(broyden)= 0.10825E-03
  rms(prec ) = 0.11174E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6562
  4.6669  3.9463  2.8057  2.3734  1.8395  1.3016  1.3016  1.0601  1.0601  0.9905
  0.8816  0.8816  0.7414  0.7414  0.2505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -17669.90004962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.24969239
  PAW double counting   =    101142.79043356  -101137.50153659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8006.46109563
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.66179055 eV

  energy without entropy =     -925.66179055  energy(sigma->0) =     -925.66179055


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.73: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    1.09

 eigenvalue-minimisations  :  3665
 total energy-change (2. order) :-0.5389302E-06  (-0.6711989E-06)
 number of electron     855.9999956 magnetization 
 augmentation part      122.1750064 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48668.76348822
  -Hartree energ DENC   =    -17669.90179014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.24978397
  PAW double counting   =    101142.85830181  -101137.56676190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8006.46209016
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.66179109 eV

  energy without entropy =     -925.66179109  energy(sigma->0) =     -925.66179109


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




 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 -70.8552       2 -71.6110       3 -71.9863       4 -71.2350       5 -72.5118
       6 -70.9187       7 -70.8552       8 -71.6110       9 -71.9863      10 -71.2350
      11 -72.5118      12 -70.9187      13 -70.8552      14 -71.6110      15 -71.9863
      16 -71.2350      17 -72.5118      18 -70.9187      19 -71.0074      20 -72.6125
      21 -71.1586      22 -70.8488      23 -72.0707      24 -71.4525      25 -71.0074
      26 -72.6125      27 -71.1586      28 -70.8488      29 -72.0707      30 -71.4525
      31 -71.0074      32 -72.6125      33 -71.1586      34 -70.8488      35 -72.0707
      36 -71.4525      37 -71.0608      38 -71.9939      39 -71.8871      40 -71.3253
      41 -72.5212      42 -71.2487      43 -71.0608      44 -71.9939      45 -71.8871
      46 -71.3253      47 -72.5212      48 -71.2487      49 -71.0608      50 -71.9939
      51 -71.8871      52 -71.3253      53 -72.5212      54 -71.2487      55 -71.0392
      56 -71.9707      57 -71.8676      58 -71.2997      59 -72.6414      60 -71.2298
      61 -71.0392      62 -71.9707      63 -71.8676      64 -71.2997      65 -72.6414
      66 -71.2298      67 -71.0392      68 -71.9707      69 -71.8676      70 -71.2997
      71 -72.6414      72 -71.2298      73 -70.5262      74 -71.2194      75 -70.8633
      76 -72.0120      77 -70.6645      78 -43.9536      79 -44.9690      80 -44.7813
      81 -44.2220      82 -46.4319      83 -44.1380      84 -43.9536      85 -44.9690
      86 -44.7813      87 -44.2220      88 -46.4319      89 -44.1381      90 -43.9536
      91 -44.9690      92 -44.7813      93 -44.2220      94 -46.4319      95 -44.1381
      96 -44.7771      97 -45.4974      98 -44.3023      99 -44.7254     100 -45.2636
     101 -44.1982     102 -44.3259     103 -45.4217     104 -44.7266     105 -44.2460
     106 -45.4452     107 -44.5982     108 -85.8858     109 -86.8430     110 -86.7313
     111 -86.1506     112 -87.4821     113 -86.0727     114 -85.8857     115 -86.8430
     116 -86.7313     117 -86.1506     118 -87.4821     119 -86.0727     120 -85.8858
     121 -86.8430     122 -86.7313     123 -86.1506     124 -87.4821     125 -86.0727
     126 -35.6535     127 -37.0769     128 -35.3476     129 -35.2552     130 -35.8536
 
 
 
 E-fermi :   2.6718     XC(G=0):  -9.9431     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -37.5424      2.00000
      2     -37.5406      2.00000
      3     -37.5406      2.00000
      4     -36.6093      2.00000
      5     -36.5656      2.00000
      6     -36.5334      2.00000
      7     -36.3848      2.00000
      8     -36.0956      2.00000
      9     -36.0927      2.00000
     10     -36.0927      2.00000
     11     -35.9082      2.00000
     12     -35.9054      2.00000
     13     -35.9054      2.00000
     14     -35.8877      2.00000
     15     -35.8457      2.00000
     16     -35.8366      2.00000
     17     -35.7187      2.00000
     18     -35.4363      2.00000
     19     -35.4132      2.00000
     20     -35.3652      2.00000
     21     -35.3472      2.00000
     22     -35.3448      2.00000
     23     -35.3448      2.00000
     24     -35.3180      2.00000
     25     -35.2637      2.00000
     26     -35.2610      2.00000
     27     -35.2610      2.00000
     28     -35.0790      2.00000
     29     -35.0763      2.00000
     30     -35.0763      2.00000
     31     -19.2483      2.00000
     32     -19.2483      2.00000
     33     -19.2437      2.00000
     34     -18.7727      2.00000
     35     -18.7517      2.00000
     36     -18.7517      2.00000
     37     -18.7170      2.00000
     38     -18.7024      2.00000
     39     -18.7024      2.00000
     40     -18.5182      2.00000
     41     -18.4850      2.00000
     42     -18.4501      2.00000
     43     -18.4501      2.00000
     44     -18.3539      2.00000
     45     -18.3539      2.00000
     46     -18.3166      2.00000
     47     -18.2492      2.00000
     48     -18.2491      2.00000
     49     -17.9971      2.00000
     50     -17.8867      2.00000
     51     -17.8349      2.00000
     52     -17.8349      2.00000
     53     -17.8063      2.00000
     54     -17.7589      2.00000
     55     -17.7589      2.00000
     56     -17.7349      2.00000
     57     -17.7349      2.00000
     58     -17.7046      2.00000
     59     -17.6938      2.00000
     60     -17.6938      2.00000
     61     -17.6249      2.00000
     62     -17.5960      2.00000
     63     -17.5556      2.00000
     64     -17.5556      2.00000
     65     -17.5532      2.00000
     66     -17.5251      2.00000
     67     -17.5251      2.00000
     68     -17.4549      2.00000
     69     -17.4549      2.00000
     70     -17.4203      2.00000
     71     -17.3152      2.00000
     72     -17.2839      2.00000
     73     -17.2839      2.00000
     74     -17.2572      2.00000
     75     -17.2505      2.00000
     76     -17.2505      2.00000
     77     -17.2158      2.00000
     78     -17.1502      2.00000
     79     -17.1150      2.00000
     80     -17.1131      2.00000
     81     -17.1131      2.00000
     82     -17.1015      2.00000
     83     -17.1015      2.00000
     84     -17.0877      2.00000
     85     -17.0632      2.00000
     86     -17.0632      2.00000
     87     -17.0133      2.00000
     88     -16.9913      2.00000
     89     -16.9913      2.00000
     90     -16.9571      2.00000
     91     -16.9571      2.00000
     92     -16.8882      2.00000
     93     -16.8882      2.00000
     94     -16.8625      2.00000
     95     -16.8574      2.00000
     96     -16.8574      2.00000
     97     -16.7767      2.00000
     98     -16.7507      2.00000
     99     -16.7459      2.00000
    100     -16.7459      2.00000
    101     -16.7331      2.00000
    102     -16.6426      2.00000
    103     -16.6168      2.00000
    104     -16.6075      2.00000
    105     -16.6075      2.00000
    106     -16.5758      2.00000
    107     -16.5758      2.00000
    108     -16.5552      2.00000
    109     -16.5552      2.00000
    110     -16.5387      2.00000
    111     -16.5102      2.00000
    112     -16.5089      2.00000
    113     -16.5089      2.00000
    114     -16.4517      2.00000
    115     -16.4517      2.00000
    116     -16.4463      2.00000
    117     -16.4348      2.00000
    118     -16.4348      2.00000
    119     -16.4123      2.00000
    120     -16.3925      2.00000
    121     -16.3925      2.00000
    122     -16.3915      2.00000
    123     -16.3615      2.00000
    124     -16.3615      2.00000
    125     -16.3309      2.00000
    126     -16.2797      2.00000
    127     -16.2797      2.00000
    128     -16.2709      2.00000
    129     -16.2247      2.00000
    130     -16.2247      2.00000
    131     -16.2125      2.00000
    132     -16.2125      2.00000
    133     -16.1843      2.00000
    134     -16.1843      2.00000
    135     -16.1766      2.00000
    136     -16.1683      2.00000
    137     -16.1683      2.00000
    138     -16.1548      2.00000
    139     -16.1474      2.00000
    140     -16.1474      2.00000
    141     -16.1142      2.00000
    142     -16.0734      2.00000
    143     -16.0512      2.00000
    144     -16.0438      2.00000
    145     -16.0438      2.00000
    146     -16.0051      2.00000
    147     -16.0051      2.00000
    148     -15.7034      2.00000
    149     -15.6748      2.00000
    150     -15.6748      2.00000
    151     -15.6240      2.00000
    152     -15.5587      2.00000
    153     -15.5587      2.00000
    154     -15.5221      2.00000
    155     -15.5221      2.00000
    156     -15.5085      2.00000
    157     -15.4628      2.00000
    158     -15.4555      2.00000
    159     -15.4354      2.00000
    160     -15.4354      2.00000
    161     -15.2828      2.00000
    162     -15.2828      2.00000
    163     -15.2515      2.00000
    164     -15.1508      2.00000
    165     -15.1468      2.00000
    166     -15.1468      2.00000
    167     -14.9721      2.00000
    168     -14.9511      2.00000
    169     -14.9511      2.00000
    170     -14.8690      2.00000
    171     -14.8690      2.00000
    172     -14.8566      2.00000
    173     -14.8436      2.00000
    174     -14.8317      2.00000
    175     -14.8317      2.00000
    176     -14.8075      2.00000
    177     -14.7657      2.00000
    178     -14.7657      2.00000
    179     -14.7571      2.00000
    180     -14.7145      2.00000
    181     -14.7145      2.00000
    182     -14.7107      2.00000
    183     -14.6265      2.00000
    184     -14.6265      2.00000
    185     -14.6148      2.00000
    186     -14.5604      2.00000
    187     -14.5554      2.00000
    188     -14.5554      2.00000
    189     -14.4965      2.00000
    190     -14.4892      2.00000
    191     -14.4892      2.00000
    192     -14.4283      2.00000
    193     -14.4262      2.00000
    194     -14.4262      2.00000
    195     -14.3911      2.00000
    196     -14.2477      2.00000
    197     -14.0905      2.00000
    198      -6.0111      2.00000
    199      -5.8136      2.00000
    200      -5.8136      2.00000
    201      -5.3659      2.00000
    202      -5.2612      2.00000
    203      -5.2069      2.00000
    204      -5.2069      2.00000
    205      -5.0922      2.00000
    206      -5.0922      2.00000
    207      -4.7237      2.00000
    208      -4.5969      2.00000
    209      -4.5071      2.00000
    210      -4.5071      2.00000
    211      -4.4188      2.00000
    212      -4.4188      2.00000
    213      -4.3097      2.00000
    214      -4.2178      2.00000
    215      -4.2178      2.00000
    216      -3.9154      2.00000
    217      -3.9154      2.00000
    218      -3.8631      2.00000
    219      -3.6647      2.00000
    220      -3.5800      2.00000
    221      -3.5800      2.00000
    222      -3.5788      2.00000
    223      -3.4124      2.00000
    224      -3.4124      2.00000
    225      -3.3943      2.00000
    226      -3.2790      2.00000
    227      -3.2790      2.00000
    228      -3.2602      2.00000
    229      -3.1715      2.00000
    230      -3.1677      2.00000
    231      -3.1677      2.00000
    232      -2.9479      2.00000
    233      -2.9479      2.00000
    234      -2.9321      2.00000
    235      -2.8693      2.00000
    236      -2.8328      2.00000
    237      -2.8328      2.00000
    238      -2.8102      2.00000
    239      -2.7898      2.00000
    240      -2.7630      2.00000
    241      -2.7630      2.00000
    242      -2.6492      2.00000
    243      -2.6492      2.00000
    244      -2.5863      2.00000
    245      -2.5855      2.00000
    246      -2.5855      2.00000
    247      -2.5651      2.00000
    248      -2.5093      2.00000
    249      -2.5093      2.00000
    250      -2.4435      2.00000
    251      -2.3851      2.00000
    252      -2.3410      2.00000
    253      -2.3410      2.00000
    254      -2.3042      2.00000
    255      -2.2380      2.00000
    256      -2.2246      2.00000
    257      -2.2246      2.00000
    258      -2.1840      2.00000
    259      -2.1362      2.00000
    260      -2.1272      2.00000
    261      -2.1272      2.00000
    262      -2.1007      2.00000
    263      -2.1007      2.00000
    264      -2.0462      2.00000
    265      -2.0292      2.00000
    266      -2.0292      2.00000
    267      -1.9315      2.00000
    268      -1.9053      2.00000
    269      -1.8703      2.00000
    270      -1.8428      2.00000
    271      -1.8428      2.00000
    272      -1.8284      2.00000
    273      -1.8284      2.00000
    274      -1.7654      2.00000
    275      -1.7099      2.00000
    276      -1.5850      2.00000
    277      -1.5850      2.00000
    278      -1.4428      2.00000
    279      -1.3459      2.00000
    280      -1.3336      2.00000
    281      -1.3336      2.00000
    282      -1.2650      2.00000
    283      -1.2650      2.00000
    284      -1.2606      2.00000
    285      -1.1942      2.00000
    286      -1.1942      2.00000
    287      -1.1061      2.00000
    288      -1.0525      2.00000
    289      -1.0158      2.00000
    290      -0.8886      2.00000
    291      -0.8886      2.00000
    292      -0.8742      2.00000
    293      -0.8097      2.00000
    294      -0.8097      2.00000
    295      -0.7706      2.00000
    296      -0.7695      2.00000
    297      -0.7695      2.00000
    298      -0.6711      2.00000
    299      -0.6711      2.00000
    300      -0.5853      2.00000
    301      -0.5853      2.00000
    302      -0.5581      2.00000
    303      -0.5247      2.00000
    304      -0.4951      2.00000
    305      -0.4861      2.00000
    306      -0.4861      2.00000
    307      -0.4848      2.00000
    308      -0.4735      2.00000
    309      -0.4735      2.00000
    310      -0.4269      2.00000
    311      -0.4269      2.00000
    312      -0.3959      2.00000
    313      -0.3866      2.00000
    314      -0.3866      2.00000
    315      -0.3625      2.00000
    316      -0.2727      2.00000
    317      -0.2105      2.00000
    318      -0.1783      2.00000
    319      -0.1783      2.00000
    320      -0.1738      2.00000
    321      -0.1274      2.00000
    322      -0.1274      2.00000
    323      -0.0965      2.00000
    324      -0.0965      2.00000
    325      -0.0942      2.00000
    326      -0.0264      2.00000
    327      -0.0235      2.00000
    328      -0.0235      2.00000
    329       0.0091      2.00000
    330       0.0091      2.00000
    331       0.0513      2.00000
    332       0.0513      2.00000
    333       0.1053      2.00000
    334       0.1053      2.00000
    335       0.1251      2.00000
    336       0.1592      2.00000
    337       0.1592      2.00000
    338       0.2102      2.00000
    339       0.2102      2.00000
    340       0.2259      2.00000
    341       0.2292      2.00000
    342       0.2292      2.00000
    343       0.2712      2.00000
    344       0.2712      2.00000
    345       0.2982      2.00000
    346       0.3074      2.00000
    347       0.3074      2.00000
    348       0.3292      2.00000
    349       0.3521      2.00000
    350       0.3994      2.00000
    351       0.4071      2.00000
    352       0.4071      2.00000
    353       0.4618      2.00000
    354       0.4828      2.00000
    355       0.4828      2.00000
    356       0.4992      2.00000
    357       0.4992      2.00000
    358       0.5411      2.00000
    359       0.5647      2.00000
    360       0.5647      2.00000
    361       0.6258      2.00000
    362       0.6258      2.00000
    363       0.6431      2.00000
    364       0.6626      2.00000
    365       0.6626      2.00000
    366       0.6777      2.00000
    367       0.7307      2.00000
    368       0.7307      2.00000
    369       0.7418      2.00000
    370       0.7920      2.00000
    371       0.7920      2.00000
    372       0.8842      2.00000
    373       0.8842      2.00000
    374       0.9031      2.00000
    375       0.9495      2.00000
    376       0.9627      2.00000
    377       0.9627      2.00000
    378       0.9957      2.00000
    379       0.9957      2.00000
    380       1.0183      2.00000
    381       1.0517      2.00000
    382       1.0953      2.00000
    383       1.1093      2.00000
    384       1.1093      2.00000
    385       1.1766      2.00000
    386       1.1820      2.00000
    387       1.1820      2.00000
    388       1.2439      2.00000
    389       1.2439      2.00000
    390       1.3038      2.00000
    391       1.3038      2.00000
    392       1.3751      2.00000
    393       1.3919      2.00000
    394       1.3919      2.00000
    395       1.4365      2.00000
    396       1.4365      2.00000
    397       1.4977      2.00000
    398       1.5582      2.00000
    399       1.5582      2.00000
    400       1.5871      2.00000
    401       1.5871      2.00000
    402       1.6478      2.00000
    403       1.7073      2.00000
    404       1.7073      2.00000
    405       1.7077      2.00000
    406       1.7299      2.00000
    407       1.7500      2.00000
    408       1.7500      2.00000
    409       1.7877      2.00000
    410       1.8578      2.00000
    411       1.8578      2.00000
    412       1.9023      2.00000
    413       1.9218      2.00000
    414       1.9218      2.00000
    415       1.9682      2.00000
    416       1.9682      2.00000
    417       2.0230      2.00000
    418       2.0230      2.00000
    419       2.0400      2.00000
    420       2.1097      2.00000
    421       2.1097      2.00000
    422       2.1199      2.00000
    423       2.1924      2.00000
    424       2.2702      2.00000
    425       2.2702      2.00000
    426       2.3270      2.00000
    427       2.3270      2.00000
    428       2.3755      2.00000
    429       4.0530      0.00000
    430       6.3391      0.00000
    431       6.7931      0.00000
    432       6.7934      0.00000
    433       7.2773      0.00000
    434       7.5652      0.00000
    435       7.6847      0.00000
    436       7.6866      0.00000
    437       7.7703      0.00000
    438       7.8718      0.00000
    439       7.9659      0.00000
    440       7.9767      0.00000
    441       8.1163      0.00000
    442       8.2050      0.00000
    443       8.2176      0.00000
    444       8.2258      0.00000
    445       8.2528      0.00000
    446       8.2605      0.00000
    447       8.3544      0.00000
    448       8.3940      0.00000
    449       8.4365      0.00000
    450       8.4492      0.00000
    451       8.5471      0.00000
    452       8.5501      0.00000
    453       8.5575      0.00000
    454       8.6941      0.00000
    455       8.7854      0.00000
    456       8.8038      0.00000
    457       8.8339      0.00000
    458       8.8636      0.00000
    459       8.8905      0.00000
    460       8.9188      0.00000
    461       8.9327      0.00000
    462       8.9408      0.00000
    463       8.9836      0.00000
    464       8.9910      0.00000
    465       9.0000      0.00000
    466       9.0067      0.00000
    467       9.0452      0.00000
    468       9.0685      0.00000
    469       9.0863      0.00000
    470       9.1093      0.00000
    471       9.1777      0.00000
    472       9.1854      0.00000
    473       9.1960      0.00000
    474       9.2066      0.00000
    475       9.2388      0.00000
    476       9.2489      0.00000
    477       9.2641      0.00000
    478       9.2864      0.00000
    479       9.3020      0.00000
    480       9.3333      0.00000
    481       9.3479      0.00000
    482       9.4029      0.00000
    483       9.4206      0.00000
    484       9.4397      0.00000
    485       9.4467      0.00000
    486       9.4632      0.00000
    487       9.5066      0.00000
    488       9.5270      0.00000
    489       9.5642      0.00000
    490       9.5763      0.00000
    491       9.6072      0.00000
    492       9.6357      0.00000
    493       9.6689      0.00000
    494       9.6856      0.00000
    495       9.6934      0.00000
    496       9.7269      0.00000
    497       9.7460      0.00000
    498       9.7662      0.00000
    499       9.7910      0.00000
    500       9.8213      0.00000
    501       9.8347      0.00000
    502       9.8676      0.00000
    503       9.8868      0.00000
    504       9.9013      0.00000
    505       9.9262      0.00000
    506       9.9663      0.00000
    507      10.0084      0.00000
    508      10.0442      0.00000
    509      10.0676      0.00000
    510      10.0840      0.00000
    511      10.1478      0.00000
    512      10.1741      0.00000
    513      10.2152      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -37.5424      2.00000
      2     -37.5406      2.00000
      3     -37.5406      2.00000
      4     -36.6093      2.00000
      5     -36.5656      2.00000
      6     -36.5334      2.00000
      7     -36.3848      2.00000
      8     -36.0956      2.00000
      9     -36.0928      2.00000
     10     -36.0927      2.00000
     11     -35.9081      2.00000
     12     -35.9055      2.00000
     13     -35.9054      2.00000
     14     -35.8877      2.00000
     15     -35.8457      2.00000
     16     -35.8366      2.00000
     17     -35.7187      2.00000
     18     -35.4363      2.00000
     19     -35.4132      2.00000
     20     -35.3651      2.00000
     21     -35.3475      2.00000
     22     -35.3447      2.00000
     23     -35.3446      2.00000
     24     -35.3180      2.00000
     25     -35.2637      2.00000
     26     -35.2610      2.00000
     27     -35.2610      2.00000
     28     -35.0791      2.00000
     29     -35.0763      2.00000
     30     -35.0763      2.00000
     31     -19.3191      2.00000
     32     -19.2382      2.00000
     33     -19.1593      2.00000
     34     -18.7828      2.00000
     35     -18.7687      2.00000
     36     -18.7365      2.00000
     37     -18.7276      2.00000
     38     -18.7037      2.00000
     39     -18.6952      2.00000
     40     -18.5459      2.00000
     41     -18.5412      2.00000
     42     -18.4577      2.00000
     43     -18.4094      2.00000
     44     -18.3728      2.00000
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    207      -4.6572      2.00000
    208      -4.5625      2.00000
    209      -4.5481      2.00000
    210      -4.5188      2.00000
    211      -4.4481      2.00000
    212      -4.4235      2.00000
    213      -4.3268      2.00000
    214      -4.2335      2.00000
    215      -4.1842      2.00000
    216      -4.1097      2.00000
    217      -3.8988      2.00000
    218      -3.8162      2.00000
    219      -3.6460      2.00000
    220      -3.6068      2.00000
    221      -3.5779      2.00000
    222      -3.5350      2.00000
    223      -3.5105      2.00000
    224      -3.4631      2.00000
    225      -3.4008      2.00000
    226      -3.3453      2.00000
    227      -3.2934      2.00000
    228      -3.2607      2.00000
    229      -3.1894      2.00000
    230      -3.1386      2.00000
    231      -3.0931      2.00000
    232      -2.9994      2.00000
    233      -2.9718      2.00000
    234      -2.9409      2.00000
    235      -2.8660      2.00000
    236      -2.8619      2.00000
    237      -2.8536      2.00000
    238      -2.8081      2.00000
    239      -2.7954      2.00000
    240      -2.7614      2.00000
    241      -2.7350      2.00000
    242      -2.6856      2.00000
    243      -2.6521      2.00000
    244      -2.6449      2.00000
    245      -2.6068      2.00000
    246      -2.5697      2.00000
    247      -2.5354      2.00000
    248      -2.5323      2.00000
    249      -2.4773      2.00000
    250      -2.4421      2.00000
    251      -2.3959      2.00000
    252      -2.3712      2.00000
    253      -2.3206      2.00000
    254      -2.2763      2.00000
    255      -2.2535      2.00000
    256      -2.2433      2.00000
    257      -2.2383      2.00000
    258      -2.1895      2.00000
    259      -2.1544      2.00000
    260      -2.1372      2.00000
    261      -2.1179      2.00000
    262      -2.0966      2.00000
    263      -2.0664      2.00000
    264      -2.0368      2.00000
    265      -1.9631      2.00000
    266      -1.9291      2.00000
    267      -1.9004      2.00000
    268      -1.8844      2.00000
    269      -1.8399      2.00000
    270      -1.8152      2.00000
    271      -1.8055      2.00000
    272      -1.7733      2.00000
    273      -1.7122      2.00000
    274      -1.7011      2.00000
    275      -1.6726      2.00000
    276      -1.5664      2.00000
    277      -1.5024      2.00000
    278      -1.4926      2.00000
    279      -1.4740      2.00000
    280      -1.3497      2.00000
    281      -1.3474      2.00000
    282      -1.2777      2.00000
    283      -1.2666      2.00000
    284      -1.2224      2.00000
    285      -1.1690      2.00000
    286      -1.1123      2.00000
    287      -1.1007      2.00000
    288      -1.0670      2.00000
    289      -1.0050      2.00000
    290      -0.9368      2.00000
    291      -0.8829      2.00000
    292      -0.8443      2.00000
    293      -0.8374      2.00000
    294      -0.8088      2.00000
    295      -0.7846      2.00000
    296      -0.7497      2.00000
    297      -0.7136      2.00000
    298      -0.6944      2.00000
    299      -0.6701      2.00000
    300      -0.6422      2.00000
    301      -0.5975      2.00000
    302      -0.5857      2.00000
    303      -0.5527      2.00000
    304      -0.5238      2.00000
    305      -0.4845      2.00000
    306      -0.4797      2.00000
    307      -0.4538      2.00000
    308      -0.4327      2.00000
    309      -0.4208      2.00000
    310      -0.3963      2.00000
    311      -0.3803      2.00000
    312      -0.3730      2.00000
    313      -0.3618      2.00000
    314      -0.3153      2.00000
    315      -0.3022      2.00000
    316      -0.2985      2.00000
    317      -0.2497      2.00000
    318      -0.2367      2.00000
    319      -0.1904      2.00000
    320      -0.1783      2.00000
    321      -0.1615      2.00000
    322      -0.1459      2.00000
    323      -0.1169      2.00000
    324      -0.1056      2.00000
    325      -0.0866      2.00000
    326      -0.0598      2.00000
    327      -0.0194      2.00000
    328      -0.0068      2.00000
    329       0.0115      2.00000
    330       0.0378      2.00000
    331       0.0453      2.00000
    332       0.0850      2.00000
    333       0.0868      2.00000
    334       0.1052      2.00000
    335       0.1360      2.00000
    336       0.1455      2.00000
    337       0.1589      2.00000
    338       0.1904      2.00000
    339       0.2006      2.00000
    340       0.2034      2.00000
    341       0.2224      2.00000
    342       0.2330      2.00000
    343       0.2490      2.00000
    344       0.2610      2.00000
    345       0.2953      2.00000
    346       0.3070      2.00000
    347       0.3121      2.00000
    348       0.3253      2.00000
    349       0.3389      2.00000
    350       0.3612      2.00000
    351       0.3709      2.00000
    352       0.4160      2.00000
    353       0.4240      2.00000
    354       0.4426      2.00000
    355       0.4711      2.00000
    356       0.4994      2.00000
    357       0.5150      2.00000
    358       0.5394      2.00000
    359       0.5604      2.00000
    360       0.5770      2.00000
    361       0.5961      2.00000
    362       0.6084      2.00000
    363       0.6267      2.00000
    364       0.6653      2.00000
    365       0.6857      2.00000
    366       0.7059      2.00000
    367       0.7157      2.00000
    368       0.7526      2.00000
    369       0.7630      2.00000
    370       0.8270      2.00000
    371       0.8432      2.00000
    372       0.8539      2.00000
    373       0.8913      2.00000
    374       0.9282      2.00000
    375       0.9623      2.00000
    376       0.9976      2.00000
    377       1.0031      2.00000
    378       1.0122      2.00000
    379       1.0219      2.00000
    380       1.0417      2.00000
    381       1.0627      2.00000
    382       1.0771      2.00000
    383       1.1001      2.00000
    384       1.1160      2.00000
    385       1.1477      2.00000
    386       1.1818      2.00000
    387       1.2133      2.00000
    388       1.2207      2.00000
    389       1.2320      2.00000
    390       1.2585      2.00000
    391       1.2900      2.00000
    392       1.3354      2.00000
    393       1.3460      2.00000
    394       1.3970      2.00000
    395       1.4235      2.00000
    396       1.4910      2.00000
    397       1.4961      2.00000
    398       1.5247      2.00000
    399       1.5623      2.00000
    400       1.6104      2.00000
    401       1.6151      2.00000
    402       1.6684      2.00000
    403       1.6946      2.00000
    404       1.7186      2.00000
    405       1.7377      2.00000
    406       1.7433      2.00000
    407       1.7681      2.00000
    408       1.7711      2.00000
    409       1.7888      2.00000
    410       1.8014      2.00000
    411       1.8281      2.00000
    412       1.8602      2.00000
    413       1.8873      2.00000
    414       1.9196      2.00000
    415       1.9409      2.00000
    416       1.9567      2.00000
    417       1.9939      2.00000
    418       1.9957      2.00000
    419       2.0301      2.00000
    420       2.0576      2.00000
    421       2.0926      2.00000
    422       2.1246      2.00000
    423       2.1471      2.00000
    424       2.1939      2.00000
    425       2.2617      2.00000
    426       2.2746      2.00000
    427       2.3164      2.00000
    428       2.4055      2.00000
    429       4.1758      0.00000
    430       6.4138      0.00000
    431       6.6314      0.00000
    432       6.7568      0.00000
    433       7.4253      0.00000
    434       7.5697      0.00000
    435       7.6152      0.00000
    436       7.6817      0.00000
    437       7.8664      0.00000
    438       7.9532      0.00000
    439       8.0385      0.00000
    440       8.1037      0.00000
    441       8.1841      0.00000
    442       8.1989      0.00000
    443       8.2495      0.00000
    444       8.2794      0.00000
    445       8.2945      0.00000
    446       8.3624      0.00000
    447       8.3867      0.00000
    448       8.4286      0.00000
    449       8.4742      0.00000
    450       8.5391      0.00000
    451       8.5899      0.00000
    452       8.6157      0.00000
    453       8.6256      0.00000
    454       8.7011      0.00000
    455       8.7288      0.00000
    456       8.7581      0.00000
    457       8.7754      0.00000
    458       8.8069      0.00000
    459       8.8398      0.00000
    460       8.8552      0.00000
    461       8.8687      0.00000
    462       8.9323      0.00000
    463       8.9530      0.00000
    464       8.9554      0.00000
    465       8.9852      0.00000
    466       8.9984      0.00000
    467       9.0115      0.00000
    468       9.0517      0.00000
    469       9.0691      0.00000
    470       9.1020      0.00000
    471       9.1064      0.00000
    472       9.1269      0.00000
    473       9.1624      0.00000
    474       9.1766      0.00000
    475       9.2009      0.00000
    476       9.2406      0.00000
    477       9.2605      0.00000
    478       9.2761      0.00000
    479       9.3130      0.00000
    480       9.3500      0.00000
    481       9.3719      0.00000
    482       9.3808      0.00000
    483       9.4034      0.00000
    484       9.4275      0.00000
    485       9.4509      0.00000
    486       9.4727      0.00000
    487       9.4993      0.00000
    488       9.5300      0.00000
    489       9.5330      0.00000
    490       9.5784      0.00000
    491       9.5872      0.00000
    492       9.6041      0.00000
    493       9.6318      0.00000
    494       9.6700      0.00000
    495       9.6871      0.00000
    496       9.6958      0.00000
    497       9.7229      0.00000
    498       9.7386      0.00000
    499       9.7706      0.00000
    500       9.8081      0.00000
    501       9.8288      0.00000
    502       9.8325      0.00000
    503       9.8728      0.00000
    504       9.9069      0.00000
    505       9.9240      0.00000
    506       9.9398      0.00000
    507       9.9703      0.00000
    508       9.9986      0.00000
    509      10.0258      0.00000
    510      10.0360      0.00000
    511      10.0889      0.00000
    512      10.1213      0.00000
    513      10.2050      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
 12.274 -14.942   0.023  -0.065  -0.043  -0.029   0.082   0.054
-14.942  18.209  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.432   0.026   0.020  10.119  -0.034  -0.027
 -0.065   0.083   0.026  -8.510  -0.053  -0.034  10.224   0.071
 -0.043   0.055   0.020  -0.053  -8.463  -0.027   0.071  10.160
 -0.029   0.037  10.119  -0.034  -0.027 -11.989   0.046   0.036
  0.082  -0.105  -0.034  10.224   0.071   0.046 -12.130  -0.095
  0.054  -0.069  -0.027   0.071  10.160   0.036  -0.095 -12.044
 total augmentation occupancy for first ion, spin component:           1
  2.918   0.521  -0.085   0.249   0.165  -0.037   0.110   0.072
  0.521   0.137  -0.080   0.232   0.153  -0.020   0.061   0.040
 -0.085  -0.080   2.210  -0.037  -0.043   0.262  -0.036  -0.030
  0.249   0.232  -0.037   2.377   0.112  -0.036   0.378   0.080
  0.165   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.110   0.061  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.080   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16670.76159-16670.77844-15327.68270    -0.00458    -0.00062     0.00061
  Hartree  5647.49547  5647.48448  6374.92556    -0.00418    -0.00021     0.00053
  E(xc)   -4016.23567 -4016.23583 -4011.40883    -0.00013    -0.00000     0.00000
  Local   -2109.76693 -2109.74220 -4115.47937     0.00615     0.00074    -0.00113
  n-local -2150.73015 -2150.72966 -2167.79223    -0.00039    -0.00000    -0.00004
  augment  1157.01467  1157.01672  1159.16453     0.00272     0.00000     0.00000
  Kinetic 14969.98196 14969.98096 14913.69370    -0.00058     0.00008     0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -53.02243   -53.02417   -54.59955    -0.00099    -0.00001    -0.00001
  in kB     -51.84921   -51.85090   -53.39143    -0.00097    -0.00001    -0.00001
  external pressure =      -52.36 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
 -----------------------------------------------------------------------------------------------
   0.947E+02 0.507E+01 0.109E+03   -.112E+03 0.424E+01 -.136E+03   0.176E+02 -.931E+01 0.267E+02   -.958E-04 0.334E-04 -.137E-03
   0.978E+02 0.576E+01 0.753E+02   -.115E+03 0.351E+01 -.103E+03   0.175E+02 -.928E+01 0.283E+02   -.794E-04 0.331E-04 -.158E-03
   0.127E+03 0.131E+02 0.136E+03   -.144E+03 -.350E+01 -.161E+03   0.168E+02 -.964E+01 0.247E+02   0.187E-03 -.887E-05 0.238E-03
   -.898E+02 -.148E+01 -.123E+03   0.106E+03 -.917E+01 0.150E+03   -.162E+02 0.106E+02 -.262E+02   0.734E-04 -.105E-04 -.102E-04
   -.135E+03 -.129E+02 -.803E+02   0.150E+03 0.205E+01 0.109E+03   -.143E+02 0.109E+02 -.291E+02   -.248E-03 -.125E-03 0.131E-03
   -.887E+02 -.110E+01 -.899E+02   0.105E+03 -.948E+01 0.118E+03   -.164E+02 0.106E+02 -.279E+02   0.636E-04 -.175E-04 -.131E-03
   -.517E+02 0.794E+02 0.109E+03   0.524E+02 -.993E+02 -.136E+03   -.713E+00 0.199E+02 0.267E+02   0.244E-04 -.101E-03 -.134E-03
   -.539E+02 0.818E+02 0.753E+02   0.546E+02 -.102E+03 -.103E+03   -.705E+00 0.198E+02 0.283E+02   0.136E-04 -.890E-04 -.160E-03
   -.747E+02 0.103E+03 0.136E+03   0.749E+02 -.123E+03 -.161E+03   -.292E-01 0.193E+02 0.247E+02   -.866E-04 0.166E-03 0.240E-03
   0.462E+02 -.770E+02 -.123E+03   -.451E+02 0.965E+02 0.150E+03   -.110E+01 -.194E+02 -.262E+02   -.284E-04 0.642E-04 -.159E-04
   0.787E+02 -.110E+03 -.803E+02   -.767E+02 0.129E+03 0.109E+03   -.224E+01 -.178E+02 -.291E+02   0.230E-03 -.153E-03 0.126E-03
   0.453E+02 -.762E+02 -.899E+02   -.443E+02 0.957E+02 0.118E+03   -.977E+00 -.195E+02 -.279E+02   -.681E-05 0.618E-04 -.137E-03
   -.429E+02 -.845E+02 0.109E+03   0.598E+02 0.951E+02 -.136E+03   -.168E+02 -.105E+02 0.267E+02   0.669E-04 0.680E-04 -.131E-03
   -.439E+02 -.876E+02 0.753E+02   0.607E+02 0.980E+02 -.103E+03   -.168E+02 -.105E+02 0.283E+02   0.641E-04 0.527E-04 -.166E-03
   -.519E+02 -.116E+03 0.136E+03   0.688E+02 0.126E+03 -.161E+03   -.167E+02 -.969E+01 0.247E+02   -.986E-04 -.154E-03 0.234E-03
   0.436E+02 0.785E+02 -.123E+03   -.610E+02 -.873E+02 0.150E+03   0.173E+02 0.873E+01 -.262E+02   -.393E-04 -.565E-04 -.126E-04
   0.563E+02 0.123E+03 -.803E+02   -.732E+02 -.131E+03 0.109E+03   0.166E+02 0.697E+01 -.291E+02   0.103E-04 0.271E-03 0.125E-03
   0.434E+02 0.773E+02 -.899E+02   -.607E+02 -.862E+02 0.118E+03   0.174E+02 0.890E+01 -.279E+02   -.551E-04 -.480E-04 -.126E-03
   -.947E+02 -.504E+01 0.923E+02   0.112E+03 -.424E+01 -.120E+03   -.176E+02 0.929E+01 0.275E+02   0.852E-04 -.457E-04 0.901E-04
   -.132E+03 -.142E+02 0.681E+02   0.148E+03 0.454E+01 -.962E+02   -.154E+02 0.960E+01 0.284E+02   -.220E-03 -.118E-03 -.122E-03
   -.973E+02 -.573E+01 0.126E+03   0.115E+03 -.361E+01 -.152E+03   -.175E+02 0.934E+01 0.259E+02   0.641E-04 -.103E-04 -.184E-04
   0.884E+02 0.107E+01 -.107E+03   -.105E+03 0.953E+01 0.134E+03   0.163E+02 -.106E+02 -.271E+02   -.741E-04 0.110E-04 0.974E-04
   0.108E+03 0.644E+01 -.137E+03   -.124E+03 0.453E+01 0.164E+03   0.154E+02 -.110E+02 -.255E+02   0.110E-03 -.161E-04 -.167E-03
   0.939E+02 0.245E+01 -.731E+02   -.110E+03 0.809E+01 0.101E+03   0.164E+02 -.106E+02 -.287E+02   -.397E-04 0.245E-04 0.157E-03
   0.517E+02 -.795E+02 0.923E+02   -.525E+02 0.993E+02 -.120E+03   0.757E+00 -.199E+02 0.275E+02   0.836E-06 0.903E-04 0.101E-03
   0.782E+02 -.107E+03 0.681E+02   -.779E+02 0.126E+03 -.962E+02   -.626E+00 -.181E+02 0.284E+02   0.207E-03 -.124E-03 -.122E-03
   0.536E+02 -.814E+02 0.126E+03   -.543E+02 0.101E+03 -.152E+03   0.664E+00 -.198E+02 0.259E+02   -.234E-04 0.609E-04 -.163E-04
   -.451E+02 0.760E+02 -.107E+03   0.441E+02 -.955E+02 0.134E+03   0.102E+01 0.195E+02 -.271E+02   0.297E-04 -.756E-04 0.968E-04
   -.598E+02 0.906E+02 -.137E+03   0.581E+02 -.110E+03 0.164E+03   0.181E+01 0.188E+02 -.255E+02   -.491E-04 0.962E-04 -.167E-03
   -.491E+02 0.801E+02 -.731E+02   0.481E+02 -.995E+02 0.101E+03   0.939E+00 0.195E+02 -.287E+02   -.586E-06 -.489E-04 0.153E-03
   0.430E+02 0.845E+02 0.923E+02   -.598E+02 -.951E+02 -.120E+03   0.168E+02 0.106E+02 0.275E+02   -.768E-04 -.449E-04 0.926E-04
   0.537E+02 0.121E+03 0.681E+02   -.700E+02 -.130E+03 -.962E+02   0.160E+02 0.852E+01 0.284E+02   0.454E-05 0.230E-03 -.120E-03
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 -----------------------------------------------------------------------------------------------
   -.135E-03 0.167E-03 -.125E+03   -.179E-12 0.294E-12 -.298E-12   0.175E-03 -.127E-03 0.125E+03   -.372E-04 0.316E-05 0.112E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83643      0.67913      0.42492        -0.012778      0.000174     -0.054847
      2.83650      0.67906      7.33639         0.036992     -0.012050      0.487489
      2.83599      0.67898     14.24817        -0.281485     -0.009882     -0.762711
      1.87292      7.54815      6.38304         0.089166     -0.013738      0.398755
      1.87277      7.54809     13.29436         0.595282      0.009793     -0.386570
      1.87335      7.54831     20.20579        -0.026816      0.015298     -0.178755
      7.54581      2.11685      0.42492         0.006241     -0.011176     -0.054885
      7.54583      2.11694      7.33639        -0.008077      0.038030      0.487403
      7.54615      2.11654     14.24817         0.149305     -0.238849     -0.762729
     -2.69727      6.12034      6.38305        -0.032686      0.084081      0.398747
     -2.69715      6.12023     13.29436        -0.306121      0.510651     -0.386560
     -2.69763      6.12062     20.20579         0.000154     -0.030849     -0.178706
      3.94601      5.47643      0.42492         0.006547      0.010981     -0.054860
      3.94591      5.47640      7.33639        -0.028890     -0.026001      0.487404
      3.94610      5.47688     14.24817         0.132185      0.248714     -0.762682
      0.82435      2.87633      6.38305        -0.056459     -0.070325      0.398695
      0.82438      2.87649     13.29436        -0.289178     -0.520443     -0.386540
      0.82429      2.87588     20.20579         0.026639      0.015563     -0.178705
      1.94009      7.59342      3.88089        -0.036779      0.011088      0.227114
      1.93965      7.59328     10.79219         0.622746     -0.015053      0.264047
      1.93958      7.59335     17.70366         0.067211     -0.011604     -0.342600
      2.90330      0.72432      2.92708        -0.024318      0.000926      0.106502
      2.90273      0.72410      9.83852        -0.301815     -0.009222      0.695225
      2.90315      0.72426     16.75032         0.069586     -0.024925     -0.481229
     -2.77007      6.15587      3.88090         0.008775     -0.037375      0.227084
     -2.76973      6.15556     10.79220        -0.298345      0.546875      0.264009
     -2.76976      6.15546     17.70367        -0.023554      0.064043     -0.342700
      7.47323      2.15218      2.92709         0.011356     -0.021542      0.106535
      7.47371      2.15179      9.83852         0.158898     -0.256773      0.695231
      7.47335      2.15207     16.75032        -0.013212      0.072703     -0.481197
      0.82998      2.79553      3.88090         0.028005      0.026313      0.227135
      0.83007      2.79598     10.79220        -0.324427     -0.531792      0.264014
      0.83017      2.79601     17.70367        -0.043682     -0.052416     -0.342693
      3.95169      5.39592      2.92708         0.012973      0.020605      0.106520
      3.95179      5.39652      9.83852         0.142932      0.266002      0.695222
      3.95172      5.39608     16.75032        -0.056381     -0.047806     -0.481256
     -0.84853      4.03059      1.67307         0.014903      0.002205      0.016492
     -0.84834      4.03048      8.58467         0.000818     -0.039996      0.335541
     -0.84860      4.03058     15.49630         0.004015     -0.027236     -0.351833
      5.62468      4.24183      5.12902        -0.016831     -0.001804      0.198615
      5.62461      4.24182     12.04035         0.110205      0.258020     -0.039001
      5.62442      4.24193     18.95194        -0.018069     -0.003913     -0.169935
      1.70975      5.52226      1.67307        -0.009324      0.011801      0.016497
      1.70975      5.52248      8.58466         0.034258      0.020701      0.335537
      1.70979      5.52220     15.49629         0.021610      0.017079     -0.351829
      3.06629      2.75021      5.12902         0.009901     -0.013648      0.198613
      3.06633      2.75015     12.04034        -0.278543     -0.033570     -0.038990
      3.06633      2.74993     18.95194         0.012391     -0.013690     -0.169940
     -0.86122      6.99197      1.67307        -0.005561     -0.013959      0.016492
     -0.86141      6.99186      8.58467        -0.035051      0.019280      0.335529
     -0.86119      6.99203     15.49630        -0.025618      0.010263     -0.351820
      5.63727      1.28038      5.12902         0.006876      0.015380      0.198620
      5.63730      1.28044     12.04035         0.168349     -0.224444     -0.038994
      5.63749      1.28055     18.95194         0.005659      0.017592     -0.169941
      5.02432      1.03178      1.62899        -0.004110      0.006392      0.014777
      5.02407      1.03172      8.54089        -0.036363     -0.033893      0.312124
      5.02400      1.03192     15.45187        -0.040010     -0.017278     -0.317184
     -0.24792      7.24049      5.08459         0.007936     -0.000933      0.184335
     -0.24825      7.24063     11.99627        -0.117414      0.115738     -0.024107
     -0.24799      7.24069     18.90817         0.002563     -0.008711     -0.157728
      6.14645      3.83530      1.62899        -0.003487     -0.006752      0.014777
      6.14663      3.83511      8.54089         0.047526     -0.014546      0.312129
      6.14649      3.83494     15.45186         0.034945     -0.026000     -0.317176
     -1.37041      4.43747      5.08459        -0.003138      0.007331      0.184335
     -1.37037      4.43711     11.99626        -0.041525     -0.159542     -0.024120
     -1.37055      4.43730     18.90816         0.006298      0.006546     -0.157722
      3.15747      3.40532      1.62899         0.007597      0.000362      0.014779
      3.15755      3.40558      8.54089        -0.011168      0.048470      0.312135
      3.15776      3.40554     15.45187         0.005043      0.043286     -0.317174
      1.61832      4.86687      5.08459        -0.004779     -0.006439      0.184328
      1.61861      4.86708     11.99627         0.158932      0.043789     -0.024113
      1.61853      4.86683     18.90817        -0.008818      0.002144     -0.157713
      0.00000      0.00000      1.90394         0.000002     -0.000011      0.004007
     -4.77608      8.27241     15.72648         0.000003     -0.000003     -0.217103
     -0.00000      0.00000      5.35920         0.000001      0.000002      0.133138
     -0.00000      0.00000      8.81218         0.000009     -0.000011      0.164102
      0.00000      0.00000     19.18238        -0.000002      0.000003     -0.112997
      1.19699      2.07328      1.65556         0.000512     -0.016266     -0.026208
      1.19702      2.07327      8.56705         0.109629      0.186468     -0.716056
      1.19697      2.07351     15.47849        -0.013394     -0.020316      0.696439
      3.57911      6.19890      5.11122        -0.009786     -0.002390     -0.355206
      3.57909      6.19913     12.02283        -0.785169     -1.359114      0.104035
      3.57905      6.19913     18.93433         0.003981      0.025021      0.300724
      2.38208      8.27239      1.65556         0.013820      0.008578     -0.026209
      7.15814      0.00001      8.56705        -0.216287      0.001716     -0.716055
      2.38189      8.27226     15.47849         0.024296     -0.001441      0.696422
      2.39419      0.00015      5.11121         0.006950     -0.007277     -0.355205
      2.39400      0.00002     12.02283         1.569598     -0.000408      0.104031
     -2.38206      8.27240     18.93433        -0.023669     -0.009067      0.300721
     -3.57906      6.19915      1.65556        -0.014342      0.007692     -0.026197
      5.97307      6.19912      8.56705         0.106660     -0.188165     -0.716066
     -3.57885      6.19906     15.47849        -0.010895      0.021754      0.696438
      8.35493      2.07335      5.11122         0.002817      0.009665     -0.355212
      8.35514      2.07326     12.02283        -0.784440      1.359523      0.104029
     -1.19700      2.07329     18.93433         0.019686     -0.015965      0.300722
     -0.00000      5.51494      6.84727        -0.000006     -0.000001     -0.491665
     -0.00000      5.51494     13.75898        -0.000003     -0.000004      0.584768
     -0.00000      5.51494     20.67028        -0.000002     -0.000003      0.134046
      4.77608      2.75747      6.82639        -0.000001     -0.000001     -0.496096
      4.77608      2.75747     13.73775        -0.000001      0.000005      0.463195
      4.77608      2.75747     20.64939         0.000000      0.000004      0.147822
      4.77608      2.75747      3.39170         0.000004      0.000000     -0.197138
      4.77608      2.75747     10.30300        -0.000004     -0.000002     -0.370319
      4.77608      2.75747     17.21455         0.000002      0.000006      0.462427
      0.00000      5.51494      3.37048         0.000000      0.000003     -0.188658
     -0.00000      5.51494     10.28211         0.000005     -0.000007     -0.519035
     -0.00000      5.51494     17.19367        -0.000001     -0.000002      0.481459
      3.67133      0.25032      1.66378         0.042845     -0.017465     -0.037280
      3.67114      0.25008      8.57541         0.150522     -0.088261     -0.833543
      3.67109      0.25029     15.48696         0.128555     -0.055208      0.856774
      1.10498      8.02212      5.11968        -0.050822      0.022900     -0.445762
      1.10475      8.02210     12.03105        -0.480688      0.437316      0.118303
      1.10494      8.02233     18.94268        -0.043577      0.009467      0.370792
      7.49971      3.05431      1.66378        -0.006331      0.045861     -0.037270
      7.50001      3.05426      8.57541         0.001205      0.174481     -0.833544
      7.49986      3.05412     15.48696        -0.016535      0.138882      0.856774
     -2.72378      5.21829      5.11968         0.005629     -0.055409     -0.445727
     -2.72364      5.21810     12.03105        -0.138381     -0.634983      0.118351
     -2.72394      5.21815     18.94268         0.013563     -0.042466      0.370762
      3.15719      4.96778      1.66378        -0.036549     -0.028393     -0.037293
      3.15708      4.96807      8.57541        -0.151750     -0.086253     -0.833536
      3.15728      4.96801     15.48695        -0.111992     -0.083748      0.856787
      1.61880      3.30440      5.11968         0.045197      0.032568     -0.445733
      1.61889      3.30462     12.03105         0.619099      0.197672      0.118315
      1.61900      3.30434     18.94268         0.030025      0.033009      0.370741
     -0.00000      0.00000      6.33766        -0.000003     -0.000001     -0.062472
      0.00000      0.00000      9.78671         0.000002      0.000000      0.027230
      0.00000      0.00000     20.16093        -0.000003     -0.000000      0.004889
     -4.77608      8.27241      2.88246         0.000002      0.000001     -0.022538
     -4.77608      8.27241     16.70494         0.000002     -0.000001      0.048642
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000043      0.005106


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -925.66179109 eV

  energy  without entropy=     -925.66179109  energy(sigma->0) =     -925.66179109
 


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


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

 real space projection operators:
  total allocation   :      60896.34 KBytes
  max/ min on nodes  :       5696.23       4759.12

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   34.89: real time   35.10


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.61: real time    1.62
       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    1.72: real time    1.73

 eigenvalue-minimisations  :  4626
 total energy-change (2. order) :-0.2211389E+00  (-0.3846043E+01)
 number of electron     855.9999941 magnetization 
 augmentation part      122.2015042 magnetization 

 Broyden mixing:
  rms(total) = 0.32213E+00    rms(broyden)= 0.32194E+00
  rms(prec ) = 0.33003E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.45556067
  -Hartree energ DENC   =    -17680.60445311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.18345031
  PAW double counting   =    101142.65277446  -101137.37100800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8005.21238596
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.88292940 eV

  energy without entropy =     -925.88292940  energy(sigma->0) =     -925.88292940


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.12

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.1427095E+00  (-0.2067805E+00)
 number of electron     855.9999941 magnetization 
 augmentation part      122.1883931 magnetization 

 Broyden mixing:
  rms(total) = 0.10096E+00    rms(broyden)= 0.10079E+00
  rms(prec ) = 0.11384E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1539
  1.1539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.45556067
  -Hartree energ DENC   =    -17678.52711655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.12758093
  PAW double counting   =    101124.22459838  -101118.97489960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8007.34449491
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.02563886 eV

  energy without entropy =     -926.02563886  energy(sigma->0) =     -926.02563886


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.74: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.15: real time    1.15

 eigenvalue-minimisations  :  4195
 total energy-change (2. order) : 0.3976994E-01  (-0.8089435E-02)
 number of electron     855.9999941 magnetization 
 augmentation part      122.1772898 magnetization 

 Broyden mixing:
  rms(total) = 0.54063E-01    rms(broyden)= 0.54010E-01
  rms(prec ) = 0.63849E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6017
  1.0219  2.1816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.45556067
  -Hartree energ DENC   =    -17678.30665109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.18932246
  PAW double counting   =    101072.88215964  -101067.60297714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8007.61641568
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.98586892 eV

  energy without entropy =     -925.98586892  energy(sigma->0) =     -925.98586892


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.21: real time    1.22

 eigenvalue-minimisations  :  4612
 total energy-change (2. order) : 0.1757408E-01  (-0.5864551E-02)
 number of electron     855.9999941 magnetization 
 augmentation part      122.1681568 magnetization 

 Broyden mixing:
  rms(total) = 0.15345E-01    rms(broyden)= 0.15281E-01
  rms(prec ) = 0.20151E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5218
  2.3460  1.1097  1.1097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.45556067
  -Hartree energ DENC   =    -17677.65375265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.23393665
  PAW double counting   =    100998.22661230  -100992.89588263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8008.34790141
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.96829484 eV

  energy without entropy =     -925.96829484  energy(sigma->0) =     -925.96829484


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.14: real time    1.14
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.54: real time    1.54

 eigenvalue-minimisations  :  6576
 total energy-change (2. order) : 0.1609860E-02  (-0.9477192E-03)
 number of electron     855.9999941 magnetization 
 augmentation part      122.1704265 magnetization 

 Broyden mixing:
  rms(total) = 0.10346E-01    rms(broyden)= 0.10329E-01
  rms(prec ) = 0.12425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6091
  2.7844  1.0422  1.0422  1.5676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.45556067
  -Hartree energ DENC   =    -17676.91731974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.20312656
  PAW double counting   =    100979.96932088  -100974.61333578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8009.07716979
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.96668498 eV

  energy without entropy =     -925.96668498  energy(sigma->0) =     -925.96668498


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.06: real time    1.06
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.46: real time    1.47

 eigenvalue-minimisations  :  6142
 total energy-change (2. order) : 0.5980190E-03  (-0.2544215E-03)
 number of electron     855.9999941 magnetization 
 augmentation part      122.1703020 magnetization 

 Broyden mixing:
  rms(total) = 0.47668E-02    rms(broyden)= 0.47603E-02
  rms(prec ) = 0.56384E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5852
  2.7150  2.2017  1.0398  0.9848  0.9848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.45556067
  -Hartree energ DENC   =    -17676.68076354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.20181753
  PAW double counting   =    100970.73881951  -100965.36414156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8009.33051180
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.96608696 eV

  energy without entropy =     -925.96608696  energy(sigma->0) =     -925.96608696


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.18: real time    1.19
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  6971
 total energy-change (2. order) : 0.4310021E-04  (-0.8165775E-04)
 number of electron     855.9999941 magnetization 
 augmentation part      122.1689838 magnetization 

 Broyden mixing:
  rms(total) = 0.24513E-02    rms(broyden)= 0.24491E-02
  rms(prec ) = 0.28028E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6842
  3.4011  1.8733  1.8733  0.9407  0.9407  1.0764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.45556067
  -Hartree energ DENC   =    -17676.60763037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.20294200
  PAW double counting   =    100971.83185773  -100966.44806317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8009.41384295
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.96604386 eV

  energy without entropy =     -925.96604386  energy(sigma->0) =     -925.96604386


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.22: real time    1.22
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.61: real time    1.62

 eigenvalue-minimisations  :  7112
 total energy-change (2. order) :-0.2105364E-04  (-0.3970117E-04)
 number of electron     855.9999941 magnetization 
 augmentation part      122.1671944 magnetization 

 Broyden mixing:
  rms(total) = 0.10410E-02    rms(broyden)= 0.10385E-02
  rms(prec ) = 0.11426E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7394
  3.8770  2.2944  1.7203  1.1694  1.1694  0.9274  1.0180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.45556067
  -Hartree energ DENC   =    -17676.62094027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.20990853
  PAW double counting   =    100974.95379172  -100969.55418408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8009.42333371
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.96606491 eV

  energy without entropy =     -925.96606491  energy(sigma->0) =     -925.96606491


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.23: real time    1.23
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.63: real time    1.64

 eigenvalue-minimisations  :  7128
 total energy-change (2. order) :-0.1378608E-04  (-0.1475190E-04)
 number of electron     855.9999941 magnetization 
 augmentation part      122.1670580 magnetization 

 Broyden mixing:
  rms(total) = 0.68484E-03    rms(broyden)= 0.68417E-03
  rms(prec ) = 0.72671E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6359
  3.8604  2.2629  2.0385  1.1011  1.1011  1.0478  0.8378  0.8378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.45556067
  -Hartree energ DENC   =    -17676.57469527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.20696786
  PAW double counting   =    100975.64662344  -100970.24063690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8009.47303073
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.96607870 eV

  energy without entropy =     -925.96607870  energy(sigma->0) =     -925.96607870


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 24
  RMM-DIIS:  cpu time    1.05: real time    1.05
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.46: real time    1.46

 eigenvalue-minimisations  :  6014
 total energy-change (2. order) :-0.5138470E-05  (-0.5287663E-05)
 number of electron     855.9999941 magnetization 
 augmentation part      122.1669321 magnetization 

 Broyden mixing:
  rms(total) = 0.36436E-03    rms(broyden)= 0.36411E-03
  rms(prec ) = 0.38706E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6843
  3.8914  2.3226  2.3226  1.3677  1.3677  1.0437  0.8838  0.9798  0.9798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.45556067
  -Hartree energ DENC   =    -17676.58379954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.20768709
  PAW double counting   =    100975.77537135  -100970.36594890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8009.46808673
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.96608384 eV

  energy without entropy =     -925.96608384  energy(sigma->0) =     -925.96608384


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




----------------------------------------- Iteration    2(  11)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.30: real time    1.31

 eigenvalue-minimisations  :  4764
 total energy-change (2. order) :-0.2143905E-05  (-0.1784311E-05)
 number of electron     855.9999941 magnetization 
 augmentation part      122.1669132 magnetization 

 Broyden mixing:
  rms(total) = 0.16410E-03    rms(broyden)= 0.16393E-03
  rms(prec ) = 0.18811E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7291
  3.9840  2.6786  2.6786  1.7595  1.3196  1.0343  1.0343  1.0043  0.8990  0.8990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.45556067
  -Hartree energ DENC   =    -17676.59416261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.20835767
  PAW double counting   =    100975.51458054  -100970.10280613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8009.46074834
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.96608598 eV

  energy without entropy =     -925.96608598  energy(sigma->0) =     -925.96608598


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




----------------------------------------- Iteration    2(  12)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.91: real time    0.92
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.32: real time    1.32

 eigenvalue-minimisations  :  4693
 total energy-change (2. order) :-0.1164706E-05  (-0.1157219E-05)
 number of electron     855.9999941 magnetization 
 augmentation part      122.1667986 magnetization 

 Broyden mixing:
  rms(total) = 0.10994E-03    rms(broyden)= 0.10981E-03
  rms(prec ) = 0.12274E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6578
  3.8687  2.6302  2.6302  2.0658  1.1508  1.1508  1.1763  0.9631  0.9262  0.9262
  0.7471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.45556067
  -Hartree energ DENC   =    -17676.59628107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.20833535
  PAW double counting   =    100975.48637186  -100970.07325851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8009.45994766
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.96608715 eV

  energy without entropy =     -925.96608715  energy(sigma->0) =     -925.96608715


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




----------------------------------------- Iteration    2(  13)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.80: real time    0.80
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  3953
 total energy-change (2. order) :-0.4518224E-06  (-0.6496046E-06)
 number of electron     855.9999941 magnetization 
 augmentation part      122.1667986 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.45556067
  -Hartree energ DENC   =    -17676.58965567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.20780351
  PAW double counting   =    100975.51030956  -100970.09719680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8009.46604109
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.96608760 eV

  energy without entropy =     -925.96608760  energy(sigma->0) =     -925.96608760


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




 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 -71.1301       2 -71.6551       3 -71.6445       4 -71.2516       5 -72.1143
       6 -71.2061       7 -71.1301       8 -71.6551       9 -71.6445      10 -71.2516
      11 -72.1143      12 -71.2061      13 -71.1301      14 -71.6551      15 -71.6445
      16 -71.2516      17 -72.1143      18 -71.2061      19 -71.2722      20 -72.1540
      21 -71.2377      22 -71.1023      23 -71.6756      24 -71.5716      25 -71.2722
      26 -72.1540      27 -71.2377      28 -71.1023      29 -71.6756      30 -71.5716
      31 -71.2722      32 -72.1540      33 -71.2377      34 -71.1023      35 -71.6756
      36 -71.5716      37 -71.3453      38 -71.8674      39 -71.8125      40 -71.4899
      41 -72.2843      42 -71.4525      43 -71.3453      44 -71.8674      45 -71.8125
      46 -71.4899      47 -72.2843      48 -71.4525      49 -71.3453      50 -71.8674
      51 -71.8125      52 -71.4899      53 -72.2843      54 -71.4525      55 -71.3235
      56 -71.8618      57 -71.7966      58 -71.4687      59 -72.3740      60 -71.4308
      61 -71.3235      62 -71.8618      63 -71.7966      64 -71.4687      65 -72.3740
      66 -71.4308      67 -71.3235      68 -71.8618      69 -71.7966      70 -71.4687
      71 -72.3740      72 -71.4308      73 -70.7922      74 -71.1298      75 -70.9706
      76 -71.6958      77 -70.8717      78 -44.2364      79 -44.7673      80 -44.6537
      81 -44.3793      82 -45.9101      83 -44.3396      84 -44.2364      85 -44.7673
      86 -44.6537      87 -44.3794      88 -45.9101      89 -44.3396      90 -44.2364
      91 -44.7673      92 -44.6537      93 -44.3793      94 -45.9101      95 -44.3396
      96 -44.7957      97 -45.2920      98 -44.5676      99 -44.7762     100 -45.0710
     101 -44.4540     102 -44.5611     103 -45.1950     104 -44.8258     105 -44.4935
     106 -45.2099     107 -44.6653     108 -86.1656     109 -86.7049     110 -86.6484
     111 -86.3109     112 -87.1429     113 -86.2715     114 -86.1656     115 -86.7049
     116 -86.6484     117 -86.3109     118 -87.1429     119 -86.2715     120 -86.1656
     121 -86.7049     122 -86.6484     123 -86.3109     124 -87.1429     125 -86.2715
     126 -35.7740     127 -36.7483     128 -35.5422     129 -35.5197     130 -35.7455
 
 
 
 E-fermi :   2.3790     XC(G=0):  -9.9424     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -37.0276      2.00000
      2     -37.0260      2.00000
      3     -37.0260      2.00000
      4     -36.4022      2.00000
      5     -36.3296      2.00000
      6     -36.3056      2.00000
      7     -36.1910      2.00000
      8     -35.9358      2.00000
      9     -35.9063      2.00000
     10     -35.8978      2.00000
     11     -35.8929      2.00000
     12     -35.8917      2.00000
     13     -35.8917      2.00000
     14     -35.7863      2.00000
     15     -35.7800      2.00000
     16     -35.7778      2.00000
     17     -35.7778      2.00000
     18     -35.6781      2.00000
     19     -35.6715      2.00000
     20     -35.6127      2.00000
     21     -35.5736      2.00000
     22     -35.5042      2.00000
     23     -35.5016      2.00000
     24     -35.5016      2.00000
     25     -35.4645      2.00000
     26     -35.4618      2.00000
     27     -35.4618      2.00000
     28     -35.3612      2.00000
     29     -35.3585      2.00000
     30     -35.3585      2.00000
     31     -18.8949      2.00000
     32     -18.8777      2.00000
     33     -18.8777      2.00000
     34     -18.4422      2.00000
     35     -18.4027      2.00000
     36     -18.4027      2.00000
     37     -18.3695      2.00000
     38     -18.3114      2.00000
     39     -18.3114      2.00000
     40     -18.2494      2.00000
     41     -18.2295      2.00000
     42     -18.2295      2.00000
     43     -18.0723      2.00000
     44     -18.0269      2.00000
     45     -18.0063      2.00000
     46     -17.9820      2.00000
     47     -17.9791      2.00000
     48     -17.9791      2.00000
     49     -17.9548      2.00000
     50     -17.9548      2.00000
     51     -17.9256      2.00000
     52     -17.9256      2.00000
     53     -17.9139      2.00000
     54     -17.9139      2.00000
     55     -17.8542      2.00000
     56     -17.7753      2.00000
     57     -17.7753      2.00000
     58     -17.7729      2.00000
     59     -17.5423      2.00000
     60     -17.5294      2.00000
     61     -17.5294      2.00000
     62     -17.4728      2.00000
     63     -17.4728      2.00000
     64     -17.3949      2.00000
     65     -17.3349      2.00000
     66     -17.3289      2.00000
     67     -17.3289      2.00000
     68     -17.2694      2.00000
     69     -17.2694      2.00000
     70     -17.2689      2.00000
     71     -17.2499      2.00000
     72     -17.1483      2.00000
     73     -17.1377      2.00000
     74     -17.1185      2.00000
     75     -17.1185      2.00000
     76     -17.1060      2.00000
     77     -17.0774      2.00000
     78     -17.0774      2.00000
     79     -17.0636      2.00000
     80     -17.0594      2.00000
     81     -17.0594      2.00000
     82     -17.0329      2.00000
     83     -17.0329      2.00000
     84     -17.0178      2.00000
     85     -16.9767      2.00000
     86     -16.9702      2.00000
     87     -16.9702      2.00000
     88     -16.9536      2.00000
     89     -16.9536      2.00000
     90     -16.9356      2.00000
     91     -16.9356      2.00000
     92     -16.9144      2.00000
     93     -16.8920      2.00000
     94     -16.8874      2.00000
     95     -16.8874      2.00000
     96     -16.8676      2.00000
     97     -16.8475      2.00000
     98     -16.8474      2.00000
     99     -16.8474      2.00000
    100     -16.8316      2.00000
    101     -16.8113      2.00000
    102     -16.8113      2.00000
    103     -16.7702      2.00000
    104     -16.7702      2.00000
    105     -16.7585      2.00000
    106     -16.7401      2.00000
    107     -16.7401      2.00000
    108     -16.7268      2.00000
    109     -16.7268      2.00000
    110     -16.7001      2.00000
    111     -16.6908      2.00000
    112     -16.6908      2.00000
    113     -16.6847      2.00000
    114     -16.6526      2.00000
    115     -16.6362      2.00000
    116     -16.6362      2.00000
    117     -16.6272      2.00000
    118     -16.6239      2.00000
    119     -16.6239      2.00000
    120     -16.5927      2.00000
    121     -16.5927      2.00000
    122     -16.5507      2.00000
    123     -16.5507      2.00000
    124     -16.5492      2.00000
    125     -16.5214      2.00000
    126     -16.4970      2.00000
    127     -16.4969      2.00000
    128     -16.4969      2.00000
    129     -16.4827      2.00000
    130     -16.4827      2.00000
    131     -16.4185      2.00000
    132     -16.4185      2.00000
    133     -16.3773      2.00000
    134     -16.3730      2.00000
    135     -16.3730      2.00000
    136     -16.3223      2.00000
    137     -16.2683      2.00000
    138     -16.2683      2.00000
    139     -15.9859      2.00000
    140     -15.9631      2.00000
    141     -15.9630      2.00000
    142     -15.8473      2.00000
    143     -15.8473      2.00000
    144     -15.7948      2.00000
    145     -15.6606      2.00000
    146     -15.6461      2.00000
    147     -15.6461      2.00000
    148     -15.5160      2.00000
    149     -15.4806      2.00000
    150     -15.4806      2.00000
    151     -15.4273      2.00000
    152     -15.4273      2.00000
    153     -15.4253      2.00000
    154     -15.4015      2.00000
    155     -15.3614      2.00000
    156     -15.3614      2.00000
    157     -15.2888      2.00000
    158     -15.2870      2.00000
    159     -15.2870      2.00000
    160     -15.2622      2.00000
    161     -15.2430      2.00000
    162     -15.2430      2.00000
    163     -15.2192      2.00000
    164     -15.1516      2.00000
    165     -15.1442      2.00000
    166     -15.1442      2.00000
    167     -15.1290      2.00000
    168     -15.1062      2.00000
    169     -15.1062      2.00000
    170     -15.0536      2.00000
    171     -15.0536      2.00000
    172     -15.0190      2.00000
    173     -15.0062      2.00000
    174     -15.0062      2.00000
    175     -14.9778      2.00000
    176     -14.9093      2.00000
    177     -14.9093      2.00000
    178     -14.8820      2.00000
    179     -14.8820      2.00000
    180     -14.8811      2.00000
    181     -14.8686      2.00000
    182     -14.8351      2.00000
    183     -14.8351      2.00000
    184     -14.8337      2.00000
    185     -14.8046      2.00000
    186     -14.7903      2.00000
    187     -14.7903      2.00000
    188     -14.7411      2.00000
    189     -14.7411      2.00000
    190     -14.7250      2.00000
    191     -14.6940      2.00000
    192     -14.6724      2.00000
    193     -14.6676      2.00000
    194     -14.6676      2.00000
    195     -14.5498      2.00000
    196     -14.4460      2.00000
    197     -14.3562      2.00000
    198      -5.7056      2.00000
    199      -5.4790      2.00000
    200      -5.4790      2.00000
    201      -5.2304      2.00000
    202      -5.1668      2.00000
    203      -5.0540      2.00000
    204      -5.0540      2.00000
    205      -4.9876      2.00000
    206      -4.9876      2.00000
    207      -4.8982      2.00000
    208      -4.7637      2.00000
    209      -4.6697      2.00000
    210      -4.6697      2.00000
    211      -4.6059      2.00000
    212      -4.6059      2.00000
    213      -4.5568      2.00000
    214      -4.4884      2.00000
    215      -4.4884      2.00000
    216      -3.5850      2.00000
    217      -3.5850      2.00000
    218      -3.5268      2.00000
    219      -3.3706      2.00000
    220      -3.2587      2.00000
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    472       9.1393      0.00000
    473       9.1603      0.00000
    474       9.1743      0.00000
    475       9.1752      0.00000
    476       9.1954      0.00000
    477       9.2271      0.00000
    478       9.2346      0.00000
    479       9.2528      0.00000
    480       9.2872      0.00000
    481       9.2908      0.00000
    482       9.2961      0.00000
    483       9.3052      0.00000
    484       9.3244      0.00000
    485       9.3436      0.00000
    486       9.3483      0.00000
    487       9.3691      0.00000
    488       9.3852      0.00000
    489       9.4114      0.00000
    490       9.4260      0.00000
    491       9.4473      0.00000
    492       9.4516      0.00000
    493       9.4646      0.00000
    494       9.4843      0.00000
    495       9.4898      0.00000
    496       9.5213      0.00000
    497       9.5537      0.00000
    498       9.5623      0.00000
    499       9.5715      0.00000
    500       9.5858      0.00000
    501       9.6061      0.00000
    502       9.6168      0.00000
    503       9.6434      0.00000
    504       9.6523      0.00000
    505       9.6853      0.00000
    506       9.6973      0.00000
    507       9.7156      0.00000
    508       9.7346      0.00000
    509       9.7507      0.00000
    510       9.7783      0.00000
    511       9.8030      0.00000
    512       9.8226      0.00000
    513       9.8902      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
 12.317 -14.998   0.023  -0.065  -0.043  -0.029   0.082   0.054
-14.998  18.281  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.489   0.026   0.020  10.199  -0.034  -0.027
 -0.065   0.083   0.026  -8.567  -0.053  -0.034  10.304   0.071
 -0.043   0.055   0.020  -0.053  -8.519  -0.027   0.071  10.240
 -0.029   0.037  10.199  -0.034  -0.027 -12.101   0.046   0.036
  0.082  -0.105  -0.034  10.304   0.071   0.046 -12.242  -0.095
  0.054  -0.069  -0.027   0.071  10.240   0.036  -0.095 -12.156
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.085   0.248   0.164  -0.037   0.109   0.072
  0.521   0.137  -0.080   0.232   0.153  -0.020   0.060   0.040
 -0.085  -0.080   2.209  -0.036  -0.043   0.262  -0.036  -0.030
  0.248   0.232  -0.036   2.376   0.111  -0.036   0.378   0.080
  0.164   0.153  -0.043   0.111   2.260  -0.030   0.080   0.305
 -0.037  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.080   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16655.44748-16655.46076-15349.00673    -0.00585    -0.00002     0.00086
  Hartree  5646.52670  5646.51711  6383.54307    -0.00454    -0.00012     0.00062
  E(xc)   -4016.18213 -4016.18229 -4011.28630    -0.00012    -0.00000     0.00000
  Local   -2121.61105 -2121.59101 -4106.94097     0.00767     0.00009    -0.00144
  n-local -2149.69494 -2149.69435 -2170.76194     0.00047     0.00006    -0.00004
  augment  1156.75755  1156.75960  1159.28316     0.00173     0.00000    -0.00000
  Kinetic 14967.53524 14967.53404 14917.67675    -0.00049     0.00004    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -52.13631   -52.13786   -57.51316    -0.00113     0.00005    -0.00002
  in kB     -50.98269   -50.98421   -56.24057    -0.00110     0.00005    -0.00002
  external pressure =      -52.74 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
 -----------------------------------------------------------------------------------------------
   0.944E+02 0.489E+01 0.108E+03   -.112E+03 0.442E+01 -.135E+03   0.175E+02 -.932E+01 0.267E+02   0.128E-03 -.103E-04 0.898E-04
   0.998E+02 0.559E+01 0.783E+02   -.119E+03 0.421E+01 -.107E+03   0.185E+02 -.968E+01 0.282E+02   0.727E-04 -.471E-05 0.227E-03
   0.126E+03 0.134E+02 0.129E+03   -.141E+03 -.451E+01 -.153E+03   0.161E+02 -.901E+01 0.243E+02   0.231E-03 -.582E-04 0.243E-03
   -.885E+02 -.132E+01 -.119E+03   0.104E+03 -.893E+01 0.145E+03   -.158E+02 0.103E+02 -.262E+02   -.343E-04 0.316E-04 0.131E-03
   -.137E+03 -.143E+02 -.812E+02   0.152E+03 0.346E+01 0.109E+03   -.152E+02 0.109E+02 -.281E+02   -.118E-03 -.751E-04 -.282E-04
   -.893E+02 -.846E+00 -.910E+02   0.106E+03 -.999E+01 0.119E+03   -.167E+02 0.108E+02 -.279E+02   -.153E-03 0.736E-04 -.324E-03
   -.514E+02 0.793E+02 0.108E+03   0.521E+02 -.991E+02 -.135E+03   -.704E+00 0.199E+02 0.267E+02   -.496E-04 0.110E-03 0.871E-04
   -.548E+02 0.837E+02 0.783E+02   0.556E+02 -.105E+03 -.107E+03   -.850E+00 0.208E+02 0.282E+02   -.285E-04 0.643E-04 0.214E-03
   -.743E+02 0.102E+03 0.129E+03   0.746E+02 -.120E+03 -.153E+03   -.256E+00 0.185E+02 0.243E+02   -.552E-04 0.211E-03 0.209E-03
   0.454E+02 -.760E+02 -.119E+03   -.443E+02 0.946E+02 0.145E+03   -.107E+01 -.188E+02 -.262E+02   -.102E-04 -.345E-04 0.160E-03
   0.806E+02 -.111E+03 -.812E+02   -.790E+02 0.130E+03 0.109E+03   -.182E+01 -.186E+02 -.281E+02   0.130E-03 -.733E-04 -.264E-04
   0.454E+02 -.769E+02 -.910E+02   -.444E+02 0.969E+02 0.119E+03   -.974E+00 -.199E+02 -.279E+02   0.135E-04 -.162E-03 -.329E-03
   -.430E+02 -.842E+02 0.108E+03   0.598E+02 0.947E+02 -.135E+03   -.168E+02 -.105E+02 0.267E+02   -.683E-04 -.100E-03 0.809E-04
   -.451E+02 -.893E+02 0.783E+02   0.629E+02 0.101E+03 -.107E+03   -.176E+02 -.112E+02 0.282E+02   -.319E-04 -.542E-04 0.197E-03
   -.512E+02 -.115E+03 0.129E+03   0.668E+02 0.125E+03 -.153E+03   -.159E+02 -.945E+01 0.243E+02   -.161E-03 -.154E-03 0.219E-03
   0.431E+02 0.773E+02 -.119E+03   -.598E+02 -.857E+02 0.145E+03   0.168E+02 0.849E+01 -.262E+02   0.362E-04 0.155E-04 0.152E-03
   0.559E+02 0.125E+03 -.812E+02   -.731E+02 -.133E+03 0.109E+03   0.170E+02 0.773E+01 -.281E+02   -.743E-05 0.147E-03 -.296E-04
   0.439E+02 0.777E+02 -.910E+02   -.617E+02 -.869E+02 0.119E+03   0.177E+02 0.910E+01 -.279E+02   0.127E-03 0.886E-04 -.313E-03
   -.956E+02 -.484E+01 0.937E+02   0.114E+03 -.472E+01 -.121E+03   -.181E+02 0.951E+01 0.275E+02   -.155E-03 0.653E-04 0.355E-03
   -.133E+03 -.157E+02 0.679E+02   0.149E+03 0.632E+01 -.948E+02   -.160E+02 0.951E+01 0.273E+02   -.103E-03 -.628E-04 -.829E-04
   -.959E+02 -.551E+01 0.122E+03   0.113E+03 -.353E+01 -.148E+03   -.170E+02 0.911E+01 0.259E+02   0.122E-04 -.146E-05 -.152E-03
   0.880E+02 0.909E+00 -.105E+03   -.104E+03 0.963E+01 0.132E+03   0.162E+02 -.106E+02 -.271E+02   0.115E-03 -.101E-04 -.153E-04
   0.108E+03 0.702E+01 -.131E+03   -.123E+03 0.308E+01 0.155E+03   0.150E+02 -.103E+02 -.250E+02   0.203E-03 -.432E-04 -.286E-03
   0.957E+02 0.192E+01 -.763E+02   -.113E+03 0.926E+01 0.105E+03   0.173E+02 -.110E+02 -.288E+02   0.393E-04 -.107E-04 -.140E-03
   0.520E+02 -.804E+02 0.937E+02   -.528E+02 0.101E+03 -.121E+03   0.798E+00 -.204E+02 0.275E+02   0.241E-04 -.152E-03 0.333E-03
   0.802E+02 -.108E+03 0.679E+02   -.802E+02 0.126E+03 -.948E+02   -.236E+00 -.186E+02 0.273E+02   0.104E-03 -.654E-04 -.767E-04
   0.527E+02 -.803E+02 0.122E+03   -.533E+02 0.994E+02 -.148E+03   0.635E+00 -.193E+02 0.259E+02   -.308E-05 0.175E-04 -.169E-03
   -.448E+02 0.757E+02 -.105E+03   0.437E+02 -.950E+02 0.132E+03   0.102E+01 0.194E+02 -.271E+02   -.483E-04 0.939E-04 -.632E-05
   -.600E+02 0.899E+02 -.131E+03   0.586E+02 -.108E+03 0.155E+03   0.143E+01 0.181E+02 -.250E+02   -.559E-04 0.192E-03 -.280E-03
   -.495E+02 0.819E+02 -.763E+02   0.486E+02 -.103E+03 0.105E+03   0.911E+00 0.205E+02 -.288E+02   -.467E-05 0.230E-04 -.130E-03
   0.436E+02 0.852E+02 0.937E+02   -.610E+02 -.962E+02 -.121E+03   0.173E+02 0.109E+02 0.275E+02   0.124E-03 0.105E-03 0.339E-03
   0.530E+02 0.123E+03 0.679E+02   -.693E+02 -.133E+03 -.948E+02   0.162E+02 0.910E+01 0.273E+02   0.365E-05 0.127E-03 -.781E-04
   0.432E+02 0.858E+02 0.122E+03   -.594E+02 -.959E+02 -.148E+03   0.164E+02 0.102E+02 0.259E+02   -.172E-04 -.116E-04 -.166E-03
   -.432E+02 -.766E+02 -.105E+03   0.604E+02 0.854E+02 0.132E+03   -.173E+02 -.879E+01 -.271E+02   -.586E-04 -.917E-04 -.264E-05
   -.478E+02 -.969E+02 -.131E+03   0.640E+02 0.105E+03 0.155E+03   -.164E+02 -.781E+01 -.250E+02   -.135E-03 -.146E-03 -.267E-03
   -.462E+02 -.838E+02 -.763E+02   0.646E+02 0.934E+02 0.105E+03   -.182E+02 -.947E+01 -.288E+02   -.232E-04 -.225E-04 -.136E-03
   -.634E+02 -.246E+02 0.169E+01   0.892E+02 0.439E+02 -.161E+01   -.257E+02 -.193E+02 -.715E-01   -.158E-03 -.127E-03 0.320E-04
   -.643E+02 -.210E+02 -.270E+02   0.902E+02 0.405E+02 0.271E+02   -.259E+02 -.194E+02 0.601E-03   -.569E-04 -.277E-04 0.344E-04
   -.644E+02 -.188E+02 0.270E+02   0.903E+02 0.382E+02 -.269E+02   -.259E+02 -.194E+02 -.167E+00   -.541E-04 -.464E-04 -.725E-04
   0.634E+02 0.243E+02 -.147E+02   -.892E+02 -.437E+02 0.147E+02   0.257E+02 0.193E+02 0.152E-01   0.936E-04 0.843E-04 0.202E-03
   0.684E+02 0.947E+01 -.482E+01   -.954E+02 -.297E+02 0.486E+01   0.267E+02 0.201E+02 -.428E-01   -.647E-04 -.217E-03 -.604E-04
   0.635E+02 0.241E+02 0.178E+02   -.892E+02 -.434E+02 -.177E+02   0.257E+02 0.193E+02 -.170E+00   0.834E-04 0.697E-04 -.146E-03
   0.530E+02 -.426E+02 0.169E+01   -.826E+02 0.552E+02 -.161E+01   0.296E+02 -.126E+02 -.714E-01   0.191E-03 -.754E-04 0.313E-04
   0.503E+02 -.452E+02 -.270E+02   -.801E+02 0.579E+02 0.271E+02   0.298E+02 -.127E+02 0.657E-03   0.529E-04 -.408E-04 0.464E-04
   0.485E+02 -.464E+02 0.270E+02   -.783E+02 0.591E+02 -.269E+02   0.297E+02 -.127E+02 -.167E+00   0.691E-04 -.223E-04 -.715E-04
   -.528E+02 0.428E+02 -.147E+02   0.824E+02 -.554E+02 0.147E+02   -.296E+02 0.126E+02 0.153E-01   -.120E-03 0.435E-04 0.196E-03
   -.424E+02 0.545E+02 -.482E+01   0.734E+02 -.677E+02 0.486E+01   -.307E+02 0.131E+02 -.427E-01   0.231E-03 0.544E-04 -.622E-04
   -.526E+02 0.429E+02 0.178E+02   0.822E+02 -.555E+02 -.177E+02   -.296E+02 0.126E+02 -.170E+00   -.985E-04 0.377E-04 -.144E-03
   0.104E+02 0.672E+02 0.169E+01   -.654E+01 -.992E+02 -.161E+01   -.390E+01 0.319E+02 -.715E-01   -.295E-04 0.211E-03 0.357E-04
   0.139E+02 0.662E+02 -.270E+02   -.101E+02 -.983E+02 0.271E+02   -.386E+01 0.321E+02 0.594E-03   0.292E-05 0.751E-04 0.441E-04
   0.159E+02 0.652E+02 0.270E+02   -.120E+02 -.973E+02 -.269E+02   -.387E+01 0.321E+02 -.167E+00   -.166E-04 0.772E-04 -.787E-04
   -.107E+02 -.671E+02 -.147E+02   0.677E+01 0.990E+02 0.147E+02   0.390E+01 -.319E+02 0.153E-01   0.294E-04 -.126E-03 0.196E-03
   -.260E+02 -.640E+02 -.482E+01   0.219E+02 0.975E+02 0.486E+01   0.402E+01 -.332E+02 -.428E-01   -.159E-03 0.169E-03 -.644E-04
   -.109E+02 -.670E+02 0.178E+02   0.698E+01 0.990E+02 -.177E+02   0.389E+01 -.319E+02 -.170E+00   0.175E-04 -.107E-03 -.144E-03
   -.857E+02 0.120E+02 0.447E+01   0.114E+03 0.298E+01 -.519E+01   -.284E+02 -.150E+02 0.716E+00   -.149E-03 -.365E-04 0.256E-04
   -.865E+02 0.118E+02 -.242E+02   0.115E+03 0.342E+01 0.236E+02   -.285E+02 -.152E+02 0.650E+00   -.136E-03 -.269E-04 0.720E-04
   -.876E+02 0.133E+02 0.290E+02   0.116E+03 0.176E+01 -.299E+02   -.285E+02 -.151E+02 0.803E+00   -.129E-03 -.349E-04 -.548E-04
   0.858E+02 -.119E+02 -.120E+02   -.114E+03 -.310E+01 0.113E+02   0.284E+02 0.150E+02 0.716E+00   0.119E-03 0.347E-04 0.177E-03
   0.864E+02 -.109E+02 -.216E+01   -.114E+03 -.496E+01 0.136E+01   0.280E+02 0.159E+02 0.803E+00   0.715E-04 0.265E-04 -.606E-04
   0.859E+02 -.123E+02 0.207E+02   -.114E+03 -.269E+01 -.214E+02   0.284E+02 0.150E+02 0.713E+00   0.944E-04 0.383E-04 -.118E-03
   0.325E+02 -.802E+02 0.447E+01   -.596E+02 0.973E+02 -.519E+01   0.272E+02 -.171E+02 0.716E+00   0.102E-03 -.112E-03 0.291E-04
   0.331E+02 -.808E+02 -.242E+02   -.605E+02 0.979E+02 0.236E+02   0.274E+02 -.171E+02 0.650E+00   0.968E-04 -.986E-04 0.515E-04
   0.323E+02 -.825E+02 0.290E+02   -.596E+02 0.997E+02 -.299E+02   0.273E+02 -.172E+02 0.803E+00   0.978E-04 -.931E-04 -.670E-04
   -.326E+02 0.803E+02 -.120E+02   0.598E+02 -.974E+02 0.113E+02   -.272E+02 0.171E+02 0.716E+00   -.837E-04 0.818E-04 0.182E-03
   -.337E+02 0.803E+02 -.216E+01   0.615E+02 -.967E+02 0.136E+01   -.278E+02 0.163E+02 0.804E+00   -.611E-04 0.460E-04 -.567E-04
   -.323E+02 0.805E+02 0.207E+02   0.594E+02 -.976E+02 -.214E+02   -.272E+02 0.171E+02 0.713E+00   -.709E-04 0.616E-04 -.123E-03
   0.532E+02 0.682E+02 0.447E+01   -.545E+02 -.100E+03 -.519E+01   0.122E+01 0.321E+02 0.716E+00   0.431E-04 0.147E-03 0.272E-04
   0.534E+02 0.690E+02 -.242E+02   -.546E+02 -.101E+03 0.236E+02   0.114E+01 0.323E+02 0.650E+00   0.393E-04 0.123E-03 0.677E-04
   0.553E+02 0.692E+02 0.290E+02   -.565E+02 -.101E+03 -.299E+02   0.122E+01 0.322E+02 0.803E+00   0.328E-04 0.122E-03 -.625E-04
   -.532E+02 -.683E+02 -.120E+02   0.544E+02 0.100E+03 0.113E+02   -.121E+01 -.321E+02 0.716E+00   -.349E-04 -.120E-03 0.178E-03
   -.526E+02 -.694E+02 -.216E+01   0.529E+02 0.102E+03 0.136E+01   -.205E+00 -.322E+02 0.803E+00   -.140E-04 -.829E-04 -.571E-04
   -.536E+02 -.682E+02 0.207E+02   0.548E+02 0.100E+03 -.214E+02   -.123E+01 -.321E+02 0.713E+00   -.197E-04 -.103E-03 -.117E-03
   -.252E-03 -.259E-03 0.303E+02   0.235E-03 0.326E-03 -.632E+02   0.183E-04 -.748E-04 0.329E+02   -.926E-06 0.316E-06 -.175E-04
   -.255E-03 -.452E-03 0.968E+02   0.255E-03 0.503E-03 -.129E+03   0.398E-05 -.541E-04 0.327E+02   -.339E-05 -.935E-06 0.159E-03
   0.333E-03 0.552E-03 0.119E+02   -.348E-03 -.580E-03 -.453E+02   0.172E-04 0.252E-04 0.333E+02   -.101E-05 0.205E-05 0.728E-04
   -.499E-03 0.196E-03 -.289E+02   0.491E-03 -.160E-03 -.548E+01   0.189E-04 -.575E-04 0.343E+02   -.519E-05 0.668E-05 -.166E-03
   0.491E-03 0.181E-03 0.490E+02   -.488E-03 -.195E-03 -.816E+02   -.273E-06 0.185E-04 0.326E+02   -.455E-05 0.460E-06 -.111E-03
   0.108E+03 0.488E+02 0.716E+01   -.106E+03 -.497E+02 -.709E+01   -.197E+01 0.803E+00 -.757E-01   0.476E-04 0.326E-04 0.716E-04
   0.116E+03 0.650E+02 -.598E+02   -.114E+03 -.654E+02 0.588E+02   -.208E+01 0.485E+00 0.684E+00   0.312E-04 0.329E-04 -.440E-04
   0.122E+03 0.746E+02 0.775E+02   -.120E+03 -.755E+02 -.763E+02   -.188E+01 0.828E+00 -.881E+00   0.137E-04 0.126E-03 0.265E-04
   -.108E+03 -.500E+02 -.236E+02   0.106E+03 0.508E+02 0.231E+02   0.197E+01 -.773E+00 0.357E+00   0.281E-04 -.182E-04 0.521E-03
   -.188E+03 -.189E+03 -.212E+02   0.183E+03 0.184E+03 0.212E+02   0.479E+01 0.387E+01 0.110E+00   -.108E-03 -.533E-04 -.821E-04
   -.108E+03 -.502E+02 0.384E+02   0.106E+03 0.510E+02 -.378E+02   0.195E+01 -.827E+00 -.520E+00   0.116E-04 -.449E-04 -.485E-03
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   -.120E-02 -.592E-03 -.875E+02   0.118E-02 0.590E-03 0.868E+02   0.162E-04 0.949E-05 0.460E+00   -.561E-06 -.928E-05 -.756E-04
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 -----------------------------------------------------------------------------------------------
   -.189E-03 0.281E-04 -.124E+03   -.149E-12 0.356E-12 0.114E-12   0.370E-04 0.674E-05 0.124E+03   0.568E-04 -.320E-04 0.106E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83618      0.67914      0.42386         0.015220     -0.007196      0.010217
      2.83722      0.67883      7.34580        -0.233176      0.111807     -0.259688
      2.83056      0.67879     14.23345         0.227199     -0.163368      0.222340
      1.87465      7.54788      6.39074        -0.153587      0.085412     -0.207985
      1.88426      7.54828     13.28690         0.337663      0.079939     -0.261932
      1.87283      7.54861     20.20234         0.092683     -0.049065      0.128582
      7.54593      2.11663      0.42386        -0.001378      0.016779      0.010217
      7.54568      2.11768      7.34580         0.019760     -0.257801     -0.259618
      7.54903      2.11193     14.23345         0.027881      0.278438      0.222338
     -2.69791      6.12196      6.39074         0.002832     -0.175697     -0.207968
     -2.70306      6.13008     13.28690        -0.238079      0.252466     -0.261925
     -2.69763      6.12002     20.20235        -0.003855      0.104795      0.128571
      3.94614      5.47664      0.42386        -0.013839     -0.009582      0.010210
      3.94535      5.47590      7.34580         0.213366      0.146004     -0.259594
      3.94865      5.48168     14.23345        -0.255068     -0.115073      0.222339
      0.82326      2.87498      6.39074         0.150745      0.090295     -0.207972
      0.81880      2.86645     13.28690        -0.099594     -0.332383     -0.261944
      0.82480      2.87618     20.20235        -0.088816     -0.055727      0.128565
      1.93938      7.59364      3.88528         0.115189     -0.054944     -0.148833
      1.95167      7.59299     10.79729         0.263053      0.097884      0.354655
      1.94087      7.59313     17.69705        -0.141844      0.061312      0.165779
      2.90283      0.72433      2.92914         0.034646     -0.021362     -0.045630
      2.89691      0.72392      9.85193         0.192685     -0.185255     -0.248657
      2.90450      0.72378     16.74103        -0.231994      0.133663      0.306749
     -2.76990      6.15514      3.88528        -0.010012      0.127225     -0.148818
     -2.77549      6.16612     10.79729        -0.216300      0.178852      0.354685
     -2.77021      6.15670     17.69706         0.017817     -0.153521      0.165801
      7.47345      2.15176      2.92914         0.001178      0.040682     -0.045625
      7.47677      2.14684      9.85193         0.064100      0.259494     -0.248658
      7.47310      2.15348     16.74104         0.000236     -0.267760      0.306763
      0.83052      2.79604      3.88528        -0.105172     -0.072285     -0.148824
      0.82381      2.78572     10.79729        -0.046743     -0.276751      0.354665
      0.82932      2.79500     17.69706         0.124051      0.092195      0.165808
      3.95195      5.39632      2.92914        -0.035822     -0.019323     -0.045636
      3.95455      5.40166      9.85193        -0.256791     -0.074245     -0.248675
      3.95064      5.39516     16.74103         0.231776      0.134094      0.306768
     -0.84825      4.03063      1.67339         0.013359      0.002123      0.002026
     -0.84832      4.02971      8.59114         0.035831      0.032326      0.075713
     -0.84852      4.03006     15.48951         0.026644      0.022278     -0.081864
      5.62436      4.24179      5.13286        -0.012252     -0.001351      0.046919
      5.62674      4.24680     12.03959        -0.241369     -0.204673     -0.001324
      5.62407      4.24186     18.94866        -0.012262     -0.002170     -0.044174
      1.70957      5.52248      1.67339        -0.008521      0.010514      0.002024
      1.71041      5.52288      8.59114        -0.045908      0.014865      0.075705
      1.71020      5.52253     15.48951        -0.032620      0.011936     -0.081872
      3.06648      2.74995      5.13285         0.007297     -0.009939      0.046924
      3.06095      2.74951     12.03959         0.297919     -0.106686     -0.001325
      3.06657      2.74967     18.94866         0.008015     -0.009537     -0.044172
     -0.86133      6.99170      1.67339        -0.004846     -0.012641      0.002021
     -0.86209      6.99223      8.59114         0.010077     -0.047187      0.075715
     -0.86169      6.99223     15.48951         0.005976     -0.034246     -0.081857
      5.63740      1.28068      5.13286         0.004924      0.011341      0.046955
      5.64055      1.27611     12.03959        -0.056551      0.311341     -0.001328
      5.63760      1.28089     18.94866         0.004254      0.011700     -0.044172
      5.02425      1.03191      1.62928         0.009437     -0.003166      0.002933
      5.02337      1.03107      8.54691         0.015571      0.024289      0.071375
      5.02322      1.03159     15.44575        -0.003035      0.009042     -0.071044
     -0.24776      7.24047      5.08815        -0.013264     -0.001542      0.033713
     -0.25051      7.24286     11.99580        -0.085937      0.053047      0.002113
     -0.24794      7.24052     18.90512        -0.006797      0.007459     -0.027712
      6.14638      3.83517      1.62927        -0.001993      0.009760      0.002932
      6.14754      3.83483      8.54691        -0.028815      0.001327      0.071383
      6.14716      3.83444     15.44574        -0.006333     -0.007149     -0.071038
     -1.37047      4.43761      5.08815         0.007976     -0.010708      0.033709
     -1.37117      4.43403     11.99580        -0.002958     -0.100957      0.002106
     -1.37043      4.43743     18.90512        -0.003079     -0.009605     -0.027710
      3.15762      3.40533      1.62928        -0.007454     -0.006598      0.002930
      3.15733      3.40651      8.54691         0.013250     -0.025640      0.071376
      3.15786      3.40638     15.44575         0.009359     -0.001896     -0.071043
      1.61823      4.86675      5.08815         0.005286      0.012250      0.033714
      1.62167      4.86793     11.99580         0.088914      0.047925      0.002108
      1.61836      4.86688     18.90512         0.009863      0.002154     -0.027713
      0.00000     -0.00000      1.90402         0.000000     -0.000007     -0.024982
     -4.77608      8.27241     15.72229         0.000001     -0.000004      0.166154
     -0.00000      0.00000      5.36177         0.000001     -0.000000     -0.119188
     -0.00000      0.00000      8.81535         0.000006     -0.000014     -0.096314
     -0.00000      0.00000     19.18020        -0.000001      0.000005      0.056515
      1.19700      2.07296      1.65505        -0.003216     -0.024476     -0.009297
      1.19914      2.07687      8.55323         0.048655      0.092766     -0.301678
      1.19671      2.07311     15.49193        -0.030640     -0.043798      0.281326
      3.57892      6.19886      5.10436         0.002743      0.018121     -0.146411
      3.56394      6.17291     12.02484        -0.659971     -1.057880      0.059869
      3.57913      6.19962     18.94013         0.006199      0.030182      0.126598
      7.15842      0.00015      1.65505         0.022810      0.009456     -0.009299
      7.15396      0.00005      8.55323        -0.104665     -0.004239     -0.301697
      2.38236      8.27223     15.49193         0.053261     -0.004637      0.281317
      2.39432      0.00001      5.10436        -0.017069     -0.006678     -0.146418
      2.42429      0.00001     12.02484         1.246115     -0.042594      0.059865
     -2.38252      8.27222     18.94013        -0.029249     -0.009721      0.126599
     -3.57934      6.19930      1.65505        -0.019590      0.015021     -0.009302
      5.97513      6.19549      8.55324         0.056008     -0.088520     -0.301688
     -3.57906      6.19948     15.49193        -0.022607      0.048451      0.281320
      8.35499      2.07354      5.10436         0.014323     -0.011438     -0.146413
      8.34000      2.09949     12.02484        -0.586167      1.100489      0.059856
     -1.19662      2.07298     18.94013         0.023047     -0.020472      0.126600
     -0.00000      5.51494      6.83778         0.000005      0.000007     -0.217102
     -0.00000      5.51494     13.77026        -0.000011      0.000001      0.332754
     -0.00000      5.51494     20.67287        -0.000001      0.000004      0.064150
      4.77608      2.75747      6.81682        -0.000004      0.000007     -0.219178
      4.77608      2.75747     13.74669         0.000005     -0.000004      0.270509
      4.77608      2.75747     20.65224         0.000001      0.000000      0.066308
      4.77608      2.75747      3.38790         0.000008      0.000007     -0.085798
      4.77608      2.75747     10.29586         0.000000     -0.000002     -0.237126
      4.77608      2.75747     17.22347        -0.000005      0.000000      0.212733
      0.00000      5.51494      3.36684         0.000001     -0.000001     -0.080648
      0.00000      5.51494     10.27210        -0.000005     -0.000000     -0.296573
     -0.00000      5.51494     17.20296         0.000003     -0.000001      0.205487
      3.67216      0.24998      1.66306        -0.059901      0.028568      0.045498
      3.67405      0.24838      8.55932        -0.105059      0.029029      0.906044
      3.67357      0.24922     15.50349        -0.086994     -0.007676     -0.954746
      1.10400      8.02257      5.11108         0.050530     -0.026806      0.509009
      1.09547      8.03053     12.03334         0.349981     -0.284122     -0.106273
      1.10410      8.02251     18.94984         0.052148     -0.016214     -0.424298
      7.49959      3.05519      1.66306         0.005240     -0.066167      0.045494
      7.50004      3.05763      8.55932         0.027375     -0.105534      0.905997
      7.49954      3.05680     15.50349         0.050206     -0.071462     -0.954743
     -2.72367      5.21722      5.11108        -0.002092      0.057118      0.508984
     -2.72631      5.20585     12.03334         0.071068      0.445195     -0.106293
     -2.72368      5.21733     18.94984        -0.012007      0.053298     -0.424307
      3.15648      4.96724      1.66306         0.054688      0.037601      0.045504
      3.15415      4.96640      8.55932         0.077735      0.076505      0.905985
      3.15512      4.96639     15.50349         0.036772      0.079183     -0.954756
      1.61967      3.30503      5.11108        -0.048433     -0.030362      0.508983
      1.63084      3.30844     12.03333        -0.421070     -0.161066     -0.106268
      1.61958      3.30498     18.94984        -0.040168     -0.037070     -0.424302
     -0.00000      0.00000      6.33645        -0.000002     -0.000001      0.127828
      0.00000      0.00000      9.78723         0.000005      0.000001      0.109410
     -0.00000     -0.00000     20.16103        -0.000002      0.000001     -0.092145
     -4.77608      8.27241      2.88202         0.000002      0.000001      0.011800
     -4.77608      8.27241     16.70587         0.000022     -0.000031     -0.184372
 -----------------------------------------------------------------------------------
    total drift:                               -0.000095      0.000003     -0.006110


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -925.96608760 eV

  energy  without entropy=     -925.96608760  energy(sigma->0) =     -925.96608760
 
 d Force = 0.3058118E+00[ 0.683E-02, 0.605E+00]  d Energy = 0.3042965E+00 0.152E-02
 d Force =-0.9302325E+01[-0.109E+02,-0.775E+01]  d Ewald  =-0.9307928E+01 0.560E-02


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Steepest descent step on ions:
 trial-energy change:   -0.304297  1 .order   -0.305812   -0.604792   -0.006832
  (g-gl).g = 0.605E+00      g.g   = 0.605E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.605E+00   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.01160  (harmonic =   1.01143) maximal distance =0.03064009
 next E    =  -925.966127   (d E  =  -0.30434)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60896.57 KBytes
  max/ min on nodes  :       5696.30       4759.04

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   20.57: real time   20.68


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.49
       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    1.60: real time    1.60

 eigenvalue-minimisations  :  4203
 total energy-change (2. order) :-0.3776002E-04  (-0.5032749E-03)
 number of electron     855.9999941 magnetization 
 augmentation part      122.1667793 magnetization 

 Broyden mixing:
  rms(total) = 0.37085E-02    rms(broyden)= 0.37062E-02
  rms(prec ) = 0.38049E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.32943504
  -Hartree energ DENC   =    -17676.72141140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.20705422
  PAW double counting   =    100975.51050669  -100970.09718002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8009.45991291
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.96612491 eV

  energy without entropy =     -925.96612491  energy(sigma->0) =     -925.96612491


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.11

 eigenvalue-minimisations  :  4094
 total energy-change (2. order) :-0.1511195E-04  (-0.2430347E-04)
 number of electron     855.9999941 magnetization 
 augmentation part      122.1667714 magnetization 

 Broyden mixing:
  rms(total) = 0.11565E-02    rms(broyden)= 0.11544E-02
  rms(prec ) = 0.13075E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1575
  1.1575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.32943504
  -Hartree energ DENC   =    -17676.70548976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.20698951
  PAW double counting   =    100974.53422456  -100969.12050589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8009.47617696
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.96614002 eV

  energy without entropy =     -925.96614002  energy(sigma->0) =     -925.96614002


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.25
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.16: real time    1.22

 eigenvalue-minimisations  :  4289
 total energy-change (2. order) : 0.4976755E-05  (-0.1194604E-05)
 number of electron     855.9999941 magnetization 
 augmentation part      122.1667092 magnetization 

 Broyden mixing:
  rms(total) = 0.61188E-03    rms(broyden)= 0.61120E-03
  rms(prec ) = 0.72400E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6187
  1.0191  2.2183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.32943504
  -Hartree energ DENC   =    -17676.70047110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.20751640
  PAW double counting   =    100974.47532150  -100969.06112362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8009.48219673
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.96613504 eV

  energy without entropy =     -925.96613504  energy(sigma->0) =     -925.96613504


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.13: real time    1.13

 eigenvalue-minimisations  :  3915
 total energy-change (2. order) : 0.1941095E-05  (-0.9979226E-06)
 number of electron     855.9999941 magnetization 
 augmentation part      122.1666408 magnetization 

 Broyden mixing:
  rms(total) = 0.17392E-03    rms(broyden)= 0.17312E-03
  rms(prec ) = 0.22431E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5213
  2.3566  1.1036  1.1036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.32943504
  -Hartree energ DENC   =    -17676.69183572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.20794924
  PAW double counting   =    100974.39271836  -100968.97807982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8009.49170367
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.96613310 eV

  energy without entropy =     -925.96613310  energy(sigma->0) =     -925.96613310


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.47: real time    0.47
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.82: real time    0.82

 eigenvalue-minimisations  :  2485
 total energy-change (2. order) : 0.1950393E-06  (-0.1491232E-06)
 number of electron     855.9999941 magnetization 
 augmentation part      122.1666408 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48659.32943504
  -Hartree energ DENC   =    -17676.68564155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.20775524
  PAW double counting   =    100974.33013372  -100968.91549787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8009.49770095
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -925.96613291 eV

  energy without entropy =     -925.96613291  energy(sigma->0) =     -925.96613291


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




 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 -71.1330       2 -71.6558       3 -71.6406       4 -71.2516       5 -72.1101
       6 -71.2092       7 -71.1330       8 -71.6558       9 -71.6406      10 -71.2516
      11 -72.1101      12 -71.2092      13 -71.1330      14 -71.6558      15 -71.6406
      16 -71.2516      17 -72.1101      18 -71.2092      19 -71.2751      20 -72.1491
      21 -71.2383      22 -71.1049      23 -71.6712      24 -71.5731      25 -71.2751
      26 -72.1491      27 -71.2383      28 -71.1049      29 -71.6712      30 -71.5731
      31 -71.2751      32 -72.1491      33 -71.2383      34 -71.1049      35 -71.6712
      36 -71.5731      37 -71.3483      38 -71.8662      39 -71.8118      40 -71.4916
      41 -72.2821      42 -71.4546      43 -71.3483      44 -71.8662      45 -71.8118
      46 -71.4916      47 -72.2821      48 -71.4546      49 -71.3483      50 -71.8662
      51 -71.8118      52 -71.4916      53 -72.2821      54 -71.4546      55 -71.3265
      56 -71.8608      57 -71.7959      58 -71.4705      59 -72.3714      60 -71.4329
      61 -71.3265      62 -71.8608      63 -71.7959      64 -71.4705      65 -72.3714
      66 -71.4329      67 -71.3265      68 -71.8608      69 -71.7959      70 -71.4705
      71 -72.3714      72 -71.4329      73 -70.7949      74 -71.1288      75 -70.9717
      76 -71.6925      77 -70.8738      78 -44.2394      79 -44.7653      80 -44.6523
      81 -44.3810      82 -45.9045      83 -44.3416      84 -44.2394      85 -44.7653
      86 -44.6523      87 -44.3810      88 -45.9045      89 -44.3416      90 -44.2394
      91 -44.7653      92 -44.6523      93 -44.3810      94 -45.9045      95 -44.3416
      96 -44.7959      97 -45.2900      98 -44.5703      99 -44.7768     100 -45.0691
     101 -44.4566     102 -44.5635     103 -45.1927     104 -44.8269     105 -44.4960
     106 -45.2076     107 -44.6659     108 -86.1686     109 -86.7036     110 -86.6476
     111 -86.3126     112 -87.1395     113 -86.2736     114 -86.1686     115 -86.7036
     116 -86.6476     117 -86.3126     118 -87.1395     119 -86.2736     120 -86.1686
     121 -86.7036     122 -86.6476     123 -86.3126     124 -87.1395     125 -86.2736
     126 -35.7751     127 -36.7448     128 -35.5442     129 -35.5223     130 -35.7445
 
 
 
 E-fermi :   2.3947     XC(G=0):  -9.9424     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -37.0221      2.00000
      2     -37.0205      2.00000
      3     -37.0205      2.00000
      4     -36.4002      2.00000
      5     -36.3273      2.00000
      6     -36.3034      2.00000
      7     -36.1891      2.00000
      8     -35.9369      2.00000
      9     -35.9064      2.00000
     10     -35.8979      2.00000
     11     -35.8914      2.00000
     12     -35.8896      2.00000
     13     -35.8896      2.00000
     14     -35.7868      2.00000
     15     -35.7787      2.00000
     16     -35.7764      2.00000
     17     -35.7764      2.00000
     18     -35.6808      2.00000
     19     -35.6738      2.00000
     20     -35.6153      2.00000
     21     -35.5762      2.00000
     22     -35.5058      2.00000
     23     -35.5032      2.00000
     24     -35.5032      2.00000
     25     -35.4665      2.00000
     26     -35.4638      2.00000
     27     -35.4638      2.00000
     28     -35.3641      2.00000
     29     -35.3614      2.00000
     30     -35.3614      2.00000
     31     -18.8914      2.00000
     32     -18.8740      2.00000
     33     -18.8740      2.00000
     34     -18.4402      2.00000
     35     -18.4004      2.00000
     36     -18.4004      2.00000
     37     -18.3679      2.00000
     38     -18.3090      2.00000
     39     -18.3090      2.00000
     40     -18.2448      2.00000
     41     -18.2257      2.00000
     42     -18.2257      2.00000
     43     -18.0678      2.00000
     44     -18.0280      2.00000
     45     -18.0042      2.00000
     46     -17.9824      2.00000
     47     -17.9788      2.00000
     48     -17.9788      2.00000
     49     -17.9543      2.00000
     50     -17.9543      2.00000
     51     -17.9222      2.00000
     52     -17.9222      2.00000
     53     -17.9129      2.00000
     54     -17.9129      2.00000
     55     -17.8568      2.00000
     56     -17.7778      2.00000
     57     -17.7778      2.00000
     58     -17.7708      2.00000
     59     -17.5410      2.00000
     60     -17.5274      2.00000
     61     -17.5273      2.00000
     62     -17.4707      2.00000
     63     -17.4707      2.00000
     64     -17.3927      2.00000
     65     -17.3328      2.00000
     66     -17.3268      2.00000
     67     -17.3268      2.00000
     68     -17.2689      2.00000
     69     -17.2676      2.00000
     70     -17.2676      2.00000
     71     -17.2498      2.00000
     72     -17.1476      2.00000
     73     -17.1371      2.00000
     74     -17.1174      2.00000
     75     -17.1174      2.00000
     76     -17.1050      2.00000
     77     -17.0763      2.00000
     78     -17.0763      2.00000
     79     -17.0628      2.00000
     80     -17.0594      2.00000
     81     -17.0594      2.00000
     82     -17.0323      2.00000
     83     -17.0323      2.00000
     84     -17.0169      2.00000
     85     -16.9780      2.00000
     86     -16.9695      2.00000
     87     -16.9695      2.00000
     88     -16.9534      2.00000
     89     -16.9534      2.00000
     90     -16.9354      2.00000
     91     -16.9354      2.00000
     92     -16.9150      2.00000
     93     -16.8921      2.00000
     94     -16.8878      2.00000
     95     -16.8878      2.00000
     96     -16.8681      2.00000
     97     -16.8484      2.00000
     98     -16.8475      2.00000
     99     -16.8475      2.00000
    100     -16.8334      2.00000
    101     -16.8122      2.00000
    102     -16.8122      2.00000
    103     -16.7713      2.00000
    104     -16.7713      2.00000
    105     -16.7593      2.00000
    106     -16.7420      2.00000
    107     -16.7420      2.00000
    108     -16.7275      2.00000
    109     -16.7275      2.00000
    110     -16.7022      2.00000
    111     -16.6921      2.00000
    112     -16.6921      2.00000
    113     -16.6865      2.00000
    114     -16.6542      2.00000
    115     -16.6380      2.00000
    116     -16.6380      2.00000
    117     -16.6293      2.00000
    118     -16.6256      2.00000
    119     -16.6256      2.00000
    120     -16.5947      2.00000
    121     -16.5947      2.00000
    122     -16.5524      2.00000
    123     -16.5524      2.00000
    124     -16.5505      2.00000
    125     -16.5233      2.00000
    126     -16.4993      2.00000
    127     -16.4993      2.00000
    128     -16.4991      2.00000
    129     -16.4854      2.00000
    130     -16.4854      2.00000
    131     -16.4204      2.00000
    132     -16.4204      2.00000
    133     -16.3796      2.00000
    134     -16.3750      2.00000
    135     -16.3750      2.00000
    136     -16.3248      2.00000
    137     -16.2710      2.00000
    138     -16.2710      2.00000
    139     -15.9842      2.00000
    140     -15.9612      2.00000
    141     -15.9612      2.00000
    142     -15.8441      2.00000
    143     -15.8440      2.00000
    144     -15.7917      2.00000
    145     -15.6560      2.00000
    146     -15.6418      2.00000
    147     -15.6417      2.00000
    148     -15.5147      2.00000
    149     -15.4797      2.00000
    150     -15.4796      2.00000
    151     -15.4271      2.00000
    152     -15.4270      2.00000
    153     -15.4250      2.00000
    154     -15.4013      2.00000
    155     -15.3617      2.00000
    156     -15.3617      2.00000
    157     -15.2901      2.00000
    158     -15.2875      2.00000
    159     -15.2875      2.00000
    160     -15.2594      2.00000
    161     -15.2397      2.00000
    162     -15.2397      2.00000
    163     -15.2173      2.00000
    164     -15.1508      2.00000
    165     -15.1408      2.00000
    166     -15.1408      2.00000
    167     -15.1271      2.00000
    168     -15.1079      2.00000
    169     -15.1079      2.00000
    170     -15.0553      2.00000
    171     -15.0553      2.00000
    172     -15.0207      2.00000
    173     -15.0087      2.00000
    174     -15.0087      2.00000
    175     -14.9803      2.00000
    176     -14.9116      2.00000
    177     -14.9116      2.00000
    178     -14.8838      2.00000
    179     -14.8838      2.00000
    180     -14.8837      2.00000
    181     -14.8697      2.00000
    182     -14.8362      2.00000
    183     -14.8362      2.00000
    184     -14.8348      2.00000
    185     -14.8062      2.00000
    186     -14.7919      2.00000
    187     -14.7919      2.00000
    188     -14.7432      2.00000
    189     -14.7432      2.00000
    190     -14.7268      2.00000
    191     -14.6930      2.00000
    192     -14.6747      2.00000
    193     -14.6699      2.00000
    194     -14.6699      2.00000
    195     -14.5512      2.00000
    196     -14.4480      2.00000
    197     -14.3588      2.00000
    198      -5.7026      2.00000
    199      -5.4756      2.00000
    200      -5.4756      2.00000
    201      -5.2293      2.00000
    202      -5.1660      2.00000
    203      -5.0526      2.00000
    204      -5.0526      2.00000
    205      -4.9866      2.00000
    206      -4.9866      2.00000
    207      -4.8998      2.00000
    208      -4.7653      2.00000
    209      -4.6715      2.00000
    210      -4.6715      2.00000
    211      -4.6078      2.00000
    212      -4.6078      2.00000
    213      -4.5592      2.00000
    214      -4.4911      2.00000
    215      -4.4911      2.00000
    216      -3.5817      2.00000
    217      -3.5817      2.00000
    218      -3.5234      2.00000
    219      -3.3678      2.00000
    220      -3.2555      2.00000
    221      -3.2531      2.00000
    222      -3.2531      2.00000
    223      -3.1443      2.00000
    224      -3.1443      2.00000
    225      -3.1412      2.00000
    226      -3.0853      2.00000
    227      -3.0712      2.00000
    228      -3.0712      2.00000
    229      -3.0416      2.00000
    230      -3.0416      2.00000
    231      -3.0210      2.00000
    232      -2.8111      2.00000
    233      -2.8073      2.00000
    234      -2.8073      2.00000
    235      -2.7945      2.00000
    236      -2.7583      2.00000
    237      -2.7477      2.00000
    238      -2.7477      2.00000
    239      -2.7357      2.00000
    240      -2.7357      2.00000
    241      -2.7355      2.00000
    242      -2.6937      2.00000
    243      -2.6807      2.00000
    244      -2.6807      2.00000
    245      -2.6375      2.00000
    246      -2.6375      2.00000
    247      -2.6197      2.00000
    248      -2.6055      2.00000
    249      -2.5926      2.00000
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    505       9.6500      0.00000
    506       9.6719      0.00000
    507       9.6874      0.00000
    508       9.7061      0.00000
    509       9.7149      0.00000
    510       9.7258      0.00000
    511       9.7698      0.00000
    512       9.7905      0.00000
    513       9.8151      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
 12.318 -14.998   0.023  -0.065  -0.043  -0.029   0.082   0.054
-14.998  18.282  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.489   0.026   0.020  10.200  -0.034  -0.027
 -0.065   0.083   0.026  -8.568  -0.053  -0.034  10.305   0.071
 -0.043   0.055   0.020  -0.053  -8.520  -0.027   0.071  10.241
 -0.029   0.037  10.200  -0.034  -0.027 -12.102   0.046   0.036
  0.082  -0.105  -0.034  10.305   0.071   0.046 -12.243  -0.095
  0.054  -0.069  -0.027   0.071  10.241   0.036  -0.095 -12.157
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.085   0.248   0.164  -0.037   0.109   0.072
  0.521   0.137  -0.080   0.232   0.153  -0.020   0.060   0.040
 -0.085  -0.080   2.209  -0.036  -0.043   0.262  -0.036  -0.030
  0.248   0.232  -0.036   2.376   0.111  -0.036   0.378   0.080
  0.164   0.153  -0.043   0.111   2.260  -0.030   0.080   0.305
 -0.037  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.080   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16655.26103-16655.27426-15349.25358    -0.00587    -0.00001     0.00086
  Hartree  5646.51734  5646.50775  6383.64792    -0.00452    -0.00013     0.00061
  E(xc)   -4016.18203 -4016.18219 -4011.28544    -0.00012    -0.00000     0.00000
  Local   -2121.75877 -2121.73880 -4106.84282     0.00768     0.00010    -0.00144
  n-local -2149.68052 -2149.67986 -2170.79037     0.00051     0.00001    -0.00003
  augment  1156.75330  1156.75535  1159.28302     0.00172     0.00000    -0.00000
  Kinetic 14967.51333 14967.51217 14917.72758    -0.00052     0.00005     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -52.11858   -52.12004   -57.53390    -0.00112     0.00002     0.00000
  in kB     -50.96535   -50.96678   -56.26085    -0.00110     0.00002     0.00000
  external pressure =      -52.73 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
 -----------------------------------------------------------------------------------------------
   0.944E+02 0.489E+01 0.108E+03   -.112E+03 0.442E+01 -.135E+03   0.175E+02 -.932E+01 0.267E+02   -.394E-04 0.574E-04 0.901E-05
   0.999E+02 0.558E+01 0.783E+02   -.119E+03 0.422E+01 -.107E+03   0.185E+02 -.969E+01 0.282E+02   -.279E-05 -.945E-04 -.136E-02
   0.126E+03 0.134E+02 0.129E+03   -.141E+03 -.452E+01 -.153E+03   0.161E+02 -.900E+01 0.243E+02   -.484E-04 0.112E-03 0.676E-03
   -.885E+02 -.132E+01 -.119E+03   0.104E+03 -.893E+01 0.145E+03   -.158E+02 0.103E+02 -.262E+02   0.616E-04 -.118E-03 -.101E-02
   -.137E+03 -.143E+02 -.812E+02   0.152E+03 0.347E+01 0.109E+03   -.152E+02 0.109E+02 -.281E+02   0.240E-03 0.390E-04 0.772E-03
   -.893E+02 -.843E+00 -.910E+02   0.106E+03 -.100E+02 0.119E+03   -.167E+02 0.108E+02 -.279E+02   0.243E-04 0.921E-05 0.279E-03
   -.514E+02 0.793E+02 0.108E+03   0.521E+02 -.991E+02 -.135E+03   -.704E+00 0.199E+02 0.267E+02   -.295E-04 -.623E-04 0.906E-05
   -.548E+02 0.837E+02 0.783E+02   0.556E+02 -.105E+03 -.107E+03   -.852E+00 0.209E+02 0.282E+02   0.841E-04 0.446E-04 -.136E-02
   -.743E+02 0.102E+03 0.129E+03   0.746E+02 -.120E+03 -.153E+03   -.258E+00 0.184E+02 0.243E+02   -.720E-04 -.977E-04 0.679E-03
   0.454E+02 -.760E+02 -.119E+03   -.443E+02 0.946E+02 0.145E+03   -.107E+01 -.188E+02 -.262E+02   0.731E-04 0.111E-03 -.101E-02
   0.806E+02 -.111E+03 -.812E+02   -.791E+02 0.130E+03 0.109E+03   -.182E+01 -.186E+02 -.281E+02   -.154E-03 0.189E-03 0.771E-03
   0.454E+02 -.769E+02 -.910E+02   -.444E+02 0.969E+02 0.119E+03   -.974E+00 -.199E+02 -.279E+02   -.201E-04 0.146E-04 0.276E-03
   -.430E+02 -.842E+02 0.108E+03   0.598E+02 0.947E+02 -.135E+03   -.168E+02 -.105E+02 0.267E+02   0.685E-04 0.506E-05 0.107E-04
   -.451E+02 -.893E+02 0.783E+02   0.629E+02 0.101E+03 -.107E+03   -.176E+02 -.112E+02 0.282E+02   -.806E-04 0.497E-04 -.136E-02
   -.512E+02 -.115E+03 0.129E+03   0.668E+02 0.125E+03 -.153E+03   -.158E+02 -.945E+01 0.243E+02   0.120E-03 -.147E-04 0.678E-03
   0.431E+02 0.773E+02 -.119E+03   -.598E+02 -.857E+02 0.145E+03   0.168E+02 0.848E+01 -.262E+02   -.133E-03 0.692E-05 -.101E-02
   0.559E+02 0.125E+03 -.812E+02   -.730E+02 -.133E+03 0.109E+03   0.170E+02 0.774E+01 -.281E+02   -.853E-04 -.227E-03 0.771E-03
   0.439E+02 0.777E+02 -.910E+02   -.617E+02 -.869E+02 0.119E+03   0.177E+02 0.911E+01 -.279E+02   -.481E-05 -.260E-04 0.277E-03
   -.956E+02 -.484E+01 0.937E+02   0.114E+03 -.473E+01 -.121E+03   -.181E+02 0.951E+01 0.275E+02   0.509E-04 0.369E-04 -.470E-03
   -.133E+03 -.158E+02 0.679E+02   0.149E+03 0.634E+01 -.948E+02   -.160E+02 0.951E+01 0.273E+02   0.248E-03 0.525E-05 -.466E-03
   -.958E+02 -.551E+01 0.122E+03   0.113E+03 -.353E+01 -.148E+03   -.170E+02 0.911E+01 0.259E+02   -.537E-05 -.128E-03 0.905E-03
   0.879E+02 0.907E+00 -.105E+03   -.104E+03 0.963E+01 0.132E+03   0.162E+02 -.106E+02 -.271E+02   -.575E-04 0.667E-04 -.165E-03
   0.108E+03 0.703E+01 -.131E+03   -.123E+03 0.307E+01 0.155E+03   0.150E+02 -.103E+02 -.250E+02   -.510E-04 0.832E-04 -.425E-03
   0.957E+02 0.191E+01 -.764E+02   -.113E+03 0.928E+01 0.105E+03   0.173E+02 -.111E+02 -.288E+02   0.574E-04 -.831E-04 0.124E-02
   0.520E+02 -.804E+02 0.937E+02   -.528E+02 0.101E+03 -.121E+03   0.798E+00 -.204E+02 0.275E+02   -.567E-04 0.275E-04 -.468E-03
   0.803E+02 -.108E+03 0.679E+02   -.802E+02 0.126E+03 -.948E+02   -.232E+00 -.186E+02 0.273E+02   -.128E-03 0.212E-03 -.467E-03
   0.527E+02 -.802E+02 0.122E+03   -.533E+02 0.994E+02 -.148E+03   0.634E+00 -.193E+02 0.259E+02   0.115E-03 0.605E-04 0.903E-03
   -.448E+02 0.757E+02 -.105E+03   0.437E+02 -.950E+02 0.132E+03   0.102E+01 0.194E+02 -.271E+02   -.286E-04 -.833E-04 -.166E-03
   -.600E+02 0.899E+02 -.131E+03   0.586E+02 -.108E+03 0.155E+03   0.143E+01 0.181E+02 -.250E+02   -.464E-04 -.852E-04 -.425E-03
   -.495E+02 0.819E+02 -.764E+02   0.486E+02 -.103E+03 0.105E+03   0.911E+00 0.205E+02 -.288E+02   0.446E-04 0.909E-04 0.124E-02
   0.436E+02 0.852E+02 0.937E+02   -.610E+02 -.962E+02 -.121E+03   0.173E+02 0.109E+02 0.275E+02   0.640E-05 -.619E-04 -.466E-03
   0.530E+02 0.123E+03 0.679E+02   -.693E+02 -.133E+03 -.948E+02   0.162E+02 0.911E+01 0.273E+02   -.119E-03 -.218E-03 -.467E-03
   0.431E+02 0.858E+02 0.122E+03   -.594E+02 -.959E+02 -.148E+03   0.164E+02 0.102E+02 0.259E+02   -.109E-03 0.698E-04 0.905E-03
   -.432E+02 -.766E+02 -.105E+03   0.604E+02 0.854E+02 0.132E+03   -.173E+02 -.879E+01 -.271E+02   0.867E-04 0.169E-04 -.167E-03
   -.478E+02 -.969E+02 -.131E+03   0.640E+02 0.105E+03 0.155E+03   -.164E+02 -.781E+01 -.250E+02   0.971E-04 0.213E-05 -.424E-03
   -.462E+02 -.838E+02 -.764E+02   0.647E+02 0.934E+02 0.105E+03   -.182E+02 -.948E+01 -.288E+02   -.100E-03 -.807E-05 0.124E-02
   -.634E+02 -.246E+02 0.169E+01   0.892E+02 0.439E+02 -.161E+01   -.257E+02 -.193E+02 -.722E-01   0.233E-04 0.544E-04 -.919E-04
   -.643E+02 -.210E+02 -.270E+02   0.902E+02 0.404E+02 0.271E+02   -.259E+02 -.194E+02 -.135E-01   0.769E-04 0.579E-04 -.144E-02
   -.644E+02 -.188E+02 0.270E+02   0.903E+02 0.382E+02 -.270E+02   -.259E+02 -.194E+02 -.152E+00   0.708E-04 0.764E-04 0.154E-02
   0.634E+02 0.243E+02 -.147E+02   -.891E+02 -.436E+02 0.147E+02   0.257E+02 0.193E+02 0.750E-02   -.471E-04 -.850E-04 -.944E-03
   0.685E+02 0.950E+01 -.482E+01   -.954E+02 -.298E+02 0.486E+01   0.267E+02 0.201E+02 -.409E-01   0.113E-03 0.329E-03 0.207E-03
   0.635E+02 0.241E+02 0.178E+02   -.892E+02 -.434E+02 -.177E+02   0.257E+02 0.193E+02 -.164E+00   -.323E-04 -.865E-04 0.742E-03
   0.530E+02 -.427E+02 0.169E+01   -.826E+02 0.552E+02 -.161E+01   0.296E+02 -.126E+02 -.721E-01   -.585E-04 -.671E-05 -.918E-04
   0.503E+02 -.452E+02 -.270E+02   -.801E+02 0.579E+02 0.271E+02   0.298E+02 -.127E+02 -.134E-01   -.900E-04 0.372E-04 -.144E-02
   0.485E+02 -.464E+02 0.270E+02   -.783E+02 0.591E+02 -.270E+02   0.297E+02 -.127E+02 -.152E+00   -.102E-03 0.215E-04 0.154E-02
   -.528E+02 0.428E+02 -.147E+02   0.824E+02 -.554E+02 0.147E+02   -.296E+02 0.126E+02 0.758E-02   0.959E-04 0.115E-05 -.943E-03
   -.425E+02 0.545E+02 -.482E+01   0.735E+02 -.678E+02 0.486E+01   -.307E+02 0.131E+02 -.409E-01   -.342E-03 -.667E-04 0.208E-03
   -.526E+02 0.429E+02 0.178E+02   0.822E+02 -.555E+02 -.177E+02   -.296E+02 0.126E+02 -.164E+00   0.904E-04 0.148E-04 0.741E-03
   0.104E+02 0.672E+02 0.169E+01   -.654E+01 -.992E+02 -.161E+01   -.390E+01 0.319E+02 -.722E-01   0.364E-04 -.472E-04 -.907E-04
   0.140E+02 0.662E+02 -.270E+02   -.101E+02 -.984E+02 0.271E+02   -.386E+01 0.321E+02 -.135E-01   0.123E-04 -.957E-04 -.144E-02
   0.159E+02 0.652E+02 0.270E+02   -.120E+02 -.973E+02 -.270E+02   -.386E+01 0.321E+02 -.152E+00   0.312E-04 -.986E-04 0.154E-02
   -.107E+02 -.671E+02 -.147E+02   0.677E+01 0.990E+02 0.147E+02   0.390E+01 -.319E+02 0.750E-02   -.491E-04 0.847E-04 -.943E-03
   -.260E+02 -.640E+02 -.482E+01   0.219E+02 0.975E+02 0.486E+01   0.402E+01 -.332E+02 -.410E-01   0.229E-03 -.263E-03 0.208E-03
   -.109E+02 -.670E+02 0.178E+02   0.699E+01 0.989E+02 -.177E+02   0.389E+01 -.319E+02 -.164E+00   -.573E-04 0.723E-04 0.740E-03
   -.857E+02 0.120E+02 0.447E+01   0.114E+03 0.297E+01 -.519E+01   -.284E+02 -.150E+02 0.716E+00   0.278E-04 0.133E-03 -.630E-04
   -.865E+02 0.118E+02 -.242E+02   0.115E+03 0.344E+01 0.236E+02   -.285E+02 -.152E+02 0.637E+00   0.594E-04 -.885E-04 -.127E-02
   -.876E+02 0.133E+02 0.290E+02   0.116E+03 0.176E+01 -.299E+02   -.285E+02 -.151E+02 0.817E+00   0.284E-04 -.225E-04 0.132E-02
   0.858E+02 -.119E+02 -.120E+02   -.114E+03 -.309E+01 0.113E+02   0.284E+02 0.150E+02 0.708E+00   -.432E-04 -.935E-04 -.724E-03
   0.863E+02 -.109E+02 -.216E+01   -.114E+03 -.503E+01 0.135E+01   0.280E+02 0.159E+02 0.805E+00   -.295E-03 0.377E-03 0.144E-03
   0.859E+02 -.123E+02 0.207E+02   -.114E+03 -.268E+01 -.214E+02   0.284E+02 0.150E+02 0.720E+00   -.289E-04 -.127E-03 0.580E-03
   0.325E+02 -.802E+02 0.447E+01   -.596E+02 0.973E+02 -.519E+01   0.272E+02 -.171E+02 0.716E+00   -.129E-03 -.435E-04 -.636E-04
   0.331E+02 -.808E+02 -.242E+02   -.605E+02 0.979E+02 0.236E+02   0.274E+02 -.171E+02 0.637E+00   0.476E-04 0.953E-04 -.127E-02
   0.323E+02 -.825E+02 0.290E+02   -.596E+02 0.997E+02 -.299E+02   0.273E+02 -.172E+02 0.817E+00   0.498E-05 0.370E-04 0.132E-02
   -.326E+02 0.803E+02 -.120E+02   0.598E+02 -.974E+02 0.113E+02   -.272E+02 0.171E+02 0.708E+00   0.103E-03 0.942E-05 -.723E-03
   -.338E+02 0.802E+02 -.216E+01   0.616E+02 -.966E+02 0.135E+01   -.278E+02 0.163E+02 0.805E+00   -.180E-03 -.444E-03 0.143E-03
   -.323E+02 0.805E+02 0.207E+02   0.594E+02 -.976E+02 -.214E+02   -.272E+02 0.171E+02 0.720E+00   0.125E-03 0.368E-04 0.581E-03
   0.532E+02 0.682E+02 0.447E+01   -.545E+02 -.100E+03 -.518E+01   0.122E+01 0.321E+02 0.716E+00   0.101E-03 -.893E-04 -.633E-04
   0.534E+02 0.690E+02 -.242E+02   -.545E+02 -.101E+03 0.236E+02   0.114E+01 0.323E+02 0.637E+00   -.107E-03 -.848E-05 -.127E-02
   0.553E+02 0.692E+02 0.290E+02   -.565E+02 -.101E+03 -.299E+02   0.122E+01 0.322E+02 0.817E+00   -.344E-04 -.136E-04 0.132E-02
   -.532E+02 -.683E+02 -.120E+02   0.544E+02 0.100E+03 0.113E+02   -.121E+01 -.321E+02 0.708E+00   -.603E-04 0.828E-04 -.724E-03
   -.526E+02 -.693E+02 -.216E+01   0.529E+02 0.102E+03 0.135E+01   -.201E+00 -.322E+02 0.805E+00   0.475E-03 0.657E-04 0.143E-03
   -.536E+02 -.682E+02 0.207E+02   0.548E+02 0.100E+03 -.214E+02   -.122E+01 -.321E+02 0.720E+00   -.951E-04 0.880E-04 0.580E-03
   -.252E-03 -.263E-03 0.303E+02   0.234E-03 0.327E-03 -.632E+02   0.191E-04 -.714E-04 0.329E+02   0.178E-06 0.472E-06 -.337E-04
   -.257E-03 -.447E-03 0.968E+02   0.254E-03 0.504E-03 -.129E+03   0.219E-05 -.601E-04 0.327E+02   -.237E-06 0.772E-06 0.142E-02
   0.332E-03 0.553E-03 0.119E+02   -.348E-03 -.580E-03 -.453E+02   0.177E-04 0.274E-04 0.333E+02   0.530E-06 0.423E-06 -.804E-03
   -.505E-03 0.205E-03 -.289E+02   0.490E-03 -.159E-03 -.545E+01   0.197E-04 -.604E-04 0.343E+02   0.611E-06 0.131E-05 -.142E-02
   0.485E-03 0.179E-03 0.490E+02   -.487E-03 -.195E-03 -.816E+02   -.185E-05 0.188E-04 0.326E+02   0.342E-07 0.714E-06 0.600E-03
   0.108E+03 0.488E+02 0.716E+01   -.106E+03 -.497E+02 -.709E+01   -.197E+01 0.804E+00 -.758E-01   0.319E-04 -.116E-03 -.162E-03
   0.116E+03 0.650E+02 -.599E+02   -.114E+03 -.654E+02 0.589E+02   -.208E+01 0.486E+00 0.680E+00   0.914E-04 0.368E-03 -.302E-02
   0.122E+03 0.746E+02 0.775E+02   -.120E+03 -.755E+02 -.764E+02   -.188E+01 0.829E+00 -.877E+00   0.587E-04 0.243E-03 0.312E-02
   -.108E+03 -.500E+02 -.236E+02   0.106E+03 0.508E+02 0.231E+02   0.197E+01 -.773E+00 0.355E+00   -.102E-04 0.508E-04 -.191E-02
   -.188E+03 -.189E+03 -.212E+02   0.183E+03 0.184E+03 0.212E+02   0.479E+01 0.386E+01 0.111E+00   -.237E-03 -.816E-03 0.402E-03
   -.108E+03 -.501E+02 0.384E+02   0.106E+03 0.510E+02 -.378E+02   0.195E+01 -.828E+00 -.519E+00   -.439E-04 0.540E-04 0.159E-02
   -.961E+02 0.688E+02 0.716E+01   0.958E+02 -.667E+02 -.709E+01   0.287E+00 -.210E+01 -.758E-01   0.853E-04 0.854E-04 -.162E-03
   -.114E+03 0.680E+02 -.599E+02   0.114E+03 -.659E+02 0.589E+02   0.618E+00 -.204E+01 0.680E+00   -.362E-03 -.104E-03 -.302E-02
   -.125E+03 0.680E+02 0.775E+02   0.125E+03 -.660E+02 -.764E+02   0.220E+00 -.204E+01 -.877E+00   -.240E-03 -.692E-04 0.312E-02
   0.974E+02 -.686E+02 -.236E+02   -.971E+02 0.665E+02 0.231E+02   -.317E+00 0.210E+01 0.355E+00   -.386E-04 -.342E-04 -.191E-02
   0.258E+03 -.685E+02 -.212E+02   -.251E+03 0.663E+02 0.212E+02   -.574E+01 0.222E+01 0.111E+00   0.823E-03 0.202E-03 0.404E-03
   0.976E+02 -.688E+02 0.384E+02   -.974E+02 0.666E+02 -.378E+02   -.261E+00 0.211E+01 -.519E+00   -.250E-04 -.641E-04 0.158E-02
   -.115E+02 -.118E+03 0.716E+01   0.981E+01 0.116E+03 -.709E+01   0.168E+01 0.130E+01 -.758E-01   -.117E-03 0.310E-04 -.159E-03
   -.172E+01 -.133E+03 -.599E+02   0.312E+00 0.131E+03 0.589E+02   0.146E+01 0.156E+01 0.680E+00   0.270E-03 -.262E-03 -.301E-02
   0.380E+01 -.143E+03 0.775E+02   -.548E+01 0.141E+03 -.764E+02   0.166E+01 0.121E+01 -.877E+00   0.180E-03 -.174E-03 0.312E-02
   0.108E+02 0.119E+03 -.236E+02   -.910E+01 -.117E+03 0.231E+02   -.166E+01 -.132E+01 0.355E+00   0.501E-04 -.157E-04 -.191E-02
   -.694E+02 0.257E+03 -.212E+02   0.679E+02 -.250E+03 0.212E+02   0.949E+00 -.608E+01 0.111E+00   -.587E-03 0.611E-03 0.404E-03
   0.107E+02 0.119E+03 0.384E+02   -.903E+01 -.118E+03 -.378E+02   -.169E+01 -.128E+01 -.519E+00   0.687E-04 0.125E-04 0.158E-02
   0.114E-02 0.333E-03 -.911E+02   -.111E-02 -.318E-03 0.905E+02   -.224E-04 -.101E-04 0.446E+00   -.803E-06 -.572E-06 -.304E-02
   0.105E-02 0.404E-03 -.216E+02   -.103E-02 -.406E-03 0.230E+02   -.200E-04 0.211E-05 -.107E+01   -.868E-07 -.544E-06 0.266E-02
   0.113E-02 0.532E-03 -.347E+02   -.112E-02 -.526E-03 0.352E+02   -.192E-04 -.459E-05 -.368E+00   0.158E-05 -.523E-06 0.447E-03
   -.137E-02 0.184E-03 0.112E+02   0.136E-02 -.156E-03 -.123E+02   0.142E-04 -.254E-04 0.838E+00   -.839E-06 -.988E-06 -.317E-02
   -.130E-02 0.182E-03 0.785E+02   0.127E-02 -.177E-03 -.776E+02   0.257E-04 -.108E-04 -.612E+00   -.139E-05 0.776E-06 0.230E-02
   -.141E-02 0.197E-03 0.686E+02   0.139E-02 -.186E-03 -.685E+02   0.208E-04 -.145E-04 -.166E-01   0.162E-05 -.425E-06 0.579E-03
   -.977E-03 -.395E-03 -.642E+02   0.960E-03 0.388E-03 0.640E+02   0.174E-04 0.685E-05 0.545E-01   0.397E-06 0.220E-06 -.964E-03
   -.120E-02 -.601E-03 -.875E+02   0.118E-02 0.590E-03 0.868E+02   0.199E-04 0.115E-04 0.460E+00   -.231E-06 -.217E-06 -.165E-02
   -.108E-02 -.323E-03 -.936E+01   0.106E-02 0.313E-03 0.104E+02   0.214E-04 0.441E-05 -.800E+00   0.292E-06 0.786E-06 0.288E-02
   0.142E-02 -.282E-03 0.389E+02   -.139E-02 0.266E-03 -.394E+02   -.230E-04 0.191E-04 0.416E+00   0.862E-06 -.299E-06 -.857E-03
   0.147E-02 -.224E-03 0.118E+02   -.146E-02 0.210E-03 -.131E+02   -.198E-04 0.172E-04 0.971E+00   0.835E-06 -.573E-06 -.206E-02
   0.126E-02 -.231E-03 0.938E+02   -.124E-02 0.206E-03 -.932E+02   -.197E-04 0.283E-04 -.454E+00   -.144E-05 -.170E-05 0.285E-02
   0.105E+02 0.408E+02 0.236E+01   -.114E+02 -.401E+02 -.225E+01   0.862E+00 -.648E+00 -.660E-01   0.344E-04 0.292E-04 -.863E-04
   0.155E+02 0.400E+02 -.273E+02   -.163E+02 -.396E+02 0.261E+02   0.703E+00 -.433E+00 0.211E+01   0.706E-04 -.932E-04 -.145E-02
   0.185E+02 0.409E+02 0.304E+02   -.192E+02 -.403E+02 -.288E+02   0.639E+00 -.569E+00 -.255E+01   0.794E-04 -.548E-04 0.153E-02
   -.108E+02 -.407E+02 -.135E+02   0.117E+02 0.400E+02 0.130E+02   -.879E+00 0.637E+00 0.100E+01   -.503E-04 0.797E-05 -.928E-03
   -.330E+02 -.378E+02 -.301E+01   0.339E+02 0.380E+02 0.338E+01   -.630E+00 -.498E+00 -.485E+00   0.383E-04 0.210E-03 0.195E-03
   -.110E+02 -.409E+02 0.181E+02   0.120E+02 0.402E+02 -.174E+02   -.880E+00 0.685E+00 -.113E+01   -.601E-04 -.144E-04 0.747E-03
   -.406E+02 -.113E+02 0.236E+01   0.404E+02 0.101E+02 -.225E+01   0.130E+00 0.107E+01 -.661E-01   -.437E-04 0.148E-04 -.870E-04
   -.424E+02 -.659E+01 -.273E+02   0.424E+02 0.565E+01 0.261E+02   0.231E-01 0.826E+00 0.211E+01   0.456E-04 0.108E-03 -.145E-02
   -.447E+02 -.442E+01 0.304E+02   0.445E+02 0.351E+01 -.288E+02   0.173E+00 0.838E+00 -.255E+01   0.770E-05 0.967E-04 0.153E-02
   0.406E+02 0.110E+02 -.135E+02   -.405E+02 -.986E+01 0.130E+02   -.112E+00 -.108E+01 0.100E+01   0.185E-04 -.472E-04 -.928E-03
   0.492E+02 -.965E+01 -.301E+01   -.499E+02 0.104E+02 0.338E+01   0.746E+00 -.297E+00 -.485E+00   -.200E-03 -.724E-04 0.195E-03
   0.410E+02 0.109E+02 0.181E+02   -.408E+02 -.976E+01 -.174E+02   -.153E+00 -.110E+01 -.113E+01   0.428E-04 -.461E-04 0.746E-03
   0.300E+02 -.295E+02 0.236E+01   -.290E+02 0.300E+02 -.225E+01   -.992E+00 -.423E+00 -.661E-01   0.789E-05 -.442E-04 -.867E-04
   0.269E+02 -.335E+02 -.273E+02   -.261E+02 0.339E+02 0.261E+02   -.727E+00 -.393E+00 0.211E+01   -.116E-03 -.151E-04 -.145E-02
   0.262E+02 -.365E+02 0.304E+02   -.253E+02 0.368E+02 -.288E+02   -.812E+00 -.269E+00 -.255E+01   -.877E-04 -.427E-04 0.153E-02
   -.298E+02 0.297E+02 -.135E+02   0.288E+02 -.302E+02 0.130E+02   0.992E+00 0.443E+00 0.100E+01   0.310E-04 0.391E-04 -.927E-03
   -.162E+02 0.474E+02 -.301E+01   0.159E+02 -.484E+02 0.338E+01   -.116E+00 0.795E+00 -.485E+00   0.163E-03 -.138E-03 0.195E-03
   -.299E+02 0.300E+02 0.181E+02   0.289E+02 -.305E+02 -.174E+02   0.103E+01 0.419E+00 -.113E+01   0.163E-04 0.588E-04 0.746E-03
   -.262E-04 0.951E-04 -.796E+02   0.231E-04 -.991E-04 0.876E+02   -.295E-06 0.287E-05 -.794E+01   0.900E-07 0.168E-06 -.355E-03
   -.292E-04 0.623E-04 -.931E+02   0.356E-04 -.697E-04 0.101E+03   -.370E-05 0.659E-05 -.781E+01   0.114E-06 0.171E-06 -.260E-03
   -.294E-06 0.362E-04 -.727E+02   -.194E-05 -.358E-04 0.804E+02   -.179E-06 0.501E-06 -.780E+01   -.297E-07 0.145E-06 0.856E-04
   -.409E-05 0.984E-05 -.759E+02   0.979E-05 -.144E-04 0.838E+02   -.423E-05 0.542E-05 -.787E+01   0.408E-08 0.626E-08 -.958E-04
   0.152E-04 -.352E-04 -.674E+02   -.107E-04 0.335E-04 0.750E+02   0.273E-04 -.269E-04 -.773E+01   0.218E-07 0.176E-06 0.357E-03
 -----------------------------------------------------------------------------------------------
   -.147E-03 -.162E-04 -.124E+03   0.193E-12 -.554E-12 -.142E-13   0.914E-04 0.175E-04 0.124E+03   0.450E-05 -.334E-05 -.480E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83618      0.67914      0.42385         0.015524     -0.007277      0.010872
      2.83722      0.67883      7.34591        -0.236394      0.113332     -0.267816
      2.83050      0.67879     14.23328         0.232221     -0.164746      0.232237
      1.87467      7.54788      6.39083        -0.156060      0.086354     -0.214109
      1.88439      7.54828     13.28681         0.334860      0.080767     -0.260744
      1.87282      7.54861     20.20230         0.094001     -0.049773      0.131784
      7.54593      2.11663      0.42385        -0.001459      0.017079      0.010875
      7.54568      2.11769      7.34591         0.020051     -0.261350     -0.267749
      7.54907      2.11188     14.23328         0.026554      0.283525      0.232228
     -2.69791      6.12198      6.39083         0.003253     -0.178307     -0.214094
     -2.70313      6.13020     13.28681        -0.237392      0.249624     -0.260737
     -2.69763      6.12001     20.20231        -0.003897      0.106291      0.131772
      3.94614      5.47664      0.42385        -0.014061     -0.009803      0.010867
      3.94535      5.47590      7.34591         0.216296      0.148030     -0.267736
      3.94868      5.48174     14.23328        -0.258812     -0.118767      0.232231
      0.82325      2.87496      6.39083         0.152796      0.091974     -0.214098
      0.81874      2.86633     13.28681        -0.097476     -0.330370     -0.260758
      0.82481      2.87619     20.20231        -0.090091     -0.056513      0.131767
      1.93937      7.59364      3.88533         0.116871     -0.055643     -0.152780
      1.95181      7.59298     10.79735         0.259250      0.099104      0.355676
      1.94089      7.59312     17.69698        -0.143951      0.061999      0.170895
      2.90283      0.72433      2.92916         0.035270     -0.021591     -0.047142
      2.89684      0.72392      9.85209         0.197597     -0.186855     -0.258149
      2.90451      0.72378     16.74093        -0.235631      0.135599      0.315466
     -2.76990      6.15514      3.88533        -0.010249      0.129037     -0.152771
     -2.77555      6.16624     10.79735        -0.215452      0.174944      0.355708
     -2.77022      6.15671     17.69698         0.018275     -0.155693      0.170925
      7.47345      2.15176      2.92916         0.001062      0.041338     -0.047142
      7.47681      2.14678      9.85209         0.063030      0.264547     -0.258152
      7.47309      2.15349     16.74093         0.000343     -0.271857      0.315512
      0.83052      2.79604      3.88533        -0.106621     -0.073393     -0.152776
      0.82373      2.78560     10.79735        -0.043786     -0.274060      0.355685
      0.82931      2.79498     17.69698         0.125699      0.093677      0.170921
      3.95195      5.39632      2.92916        -0.036334     -0.019751     -0.047150
      3.95458      5.40172      9.85209        -0.260626     -0.077698     -0.258162
      3.95062      5.39514     16.74093         0.235273      0.136237      0.315527
     -0.84824      4.03063      1.67339         0.013325      0.002087      0.001897
     -0.84832      4.02970      8.59122         0.036110      0.033044      0.073086
     -0.84852      4.03005     15.48943         0.026821      0.022735     -0.079216
      5.62435      4.24179      5.13290        -0.012162     -0.001289      0.045529
      5.62676      4.24686     12.03958        -0.245491     -0.209978     -0.000965
      5.62406      4.24185     18.94862        -0.012160     -0.002097     -0.043023
      1.70957      5.52249      1.67339        -0.008473      0.010501      0.001896
      1.71041      5.52288      8.59121        -0.046675      0.014749      0.073087
      1.71021      5.52253     15.48943        -0.033098      0.011866     -0.079214
      3.06648      2.74994      5.13290         0.007200     -0.009893      0.045530
      3.06089      2.74950     12.03958         0.304581     -0.107605     -0.000966
      3.06657      2.74967     18.94862         0.007904     -0.009485     -0.043022
     -0.86133      6.99170      1.67339        -0.004858     -0.012592      0.001894
     -0.86210      6.99223      8.59122         0.010562     -0.047785      0.073090
     -0.86169      6.99223     15.48943         0.006280     -0.034627     -0.079211
      5.63740      1.28068      5.13290         0.004966      0.011201      0.045533
      5.64058      1.27606     12.03959        -0.059088      0.317571     -0.000967
      5.63760      1.28090     18.94863         0.004266      0.011576     -0.043024
      5.02424      1.03191      1.62928         0.009538     -0.003289      0.002826
      5.02336      1.03106      8.54698         0.016118      0.024860      0.069027
      5.02321      1.03159     15.44568        -0.002662      0.009311     -0.068593
     -0.24776      7.24047      5.08819        -0.013466     -0.001505      0.032296
     -0.25054      7.24289     11.99580        -0.085541      0.052346      0.002368
     -0.24794      7.24052     18.90509        -0.006871      0.007665     -0.026480
      6.14638      3.83517      1.62927        -0.001935      0.009911      0.002826
      6.14755      3.83482      8.54698        -0.029582      0.001519      0.069027
      6.14717      3.83443     15.44567        -0.006751     -0.006959     -0.068596
     -1.37047      4.43761      5.08819         0.008045     -0.010901      0.032297
     -1.37118      4.43400     11.99579        -0.002548     -0.100260      0.002364
     -1.37043      4.43743     18.90508        -0.003220     -0.009773     -0.026480
      3.15762      3.40533      1.62928        -0.007613     -0.006622      0.002826
      3.15733      3.40652      8.54698         0.013472     -0.026402      0.069025
      3.15786      3.40639     15.44567         0.009404     -0.002353     -0.068595
      1.61823      4.86674      5.08819         0.005421      0.012411      0.032296
      1.62171      4.86794     11.99579         0.088103      0.047930      0.002368
      1.61836      4.86688     18.90509         0.010077      0.002116     -0.026481
      0.00000     -0.00000      1.90402         0.000001     -0.000007     -0.025334
     -4.77608      8.27241     15.72224        -0.000000     -0.000002      0.170146
     -0.00000      0.00000      5.36180         0.000002      0.000001     -0.121928
     -0.00000      0.00000      8.81539         0.000006     -0.000013     -0.099078
     -0.00000      0.00000     19.18018        -0.000004      0.000004      0.058267
      1.19700      2.07296      1.65505        -0.003263     -0.024608     -0.009129
      1.19916      2.07691      8.55307         0.047944      0.091743     -0.297375
      1.19670      2.07311     15.49209        -0.030907     -0.044049      0.276989
      3.57892      6.19886      5.10428         0.002892      0.018403     -0.144317
      3.56376      6.17260     12.02487        -0.658544     -1.054845      0.059530
      3.57913      6.19962     18.94020         0.006227      0.030306      0.124848
      7.15843      0.00015      1.65505         0.022947      0.009482     -0.009126
      7.15392      0.00005      8.55307        -0.103419     -0.004349     -0.297385
      2.38236      8.27223     15.49209         0.053605     -0.004741      0.276987
      2.39432      0.00001      5.10428        -0.017384     -0.006692     -0.144320
      2.42464      0.00001     12.02486         1.242792     -0.042890      0.059538
     -2.38252      8.27222     18.94020        -0.029364     -0.009759      0.124850
     -3.57934      6.19930      1.65505        -0.019681      0.015126     -0.009131
      5.97516      6.19545      8.55307         0.055476     -0.087385     -0.297385
     -3.57907      6.19948     15.49209        -0.022689      0.048794      0.276985
      8.35499      2.07354      5.10428         0.014489     -0.011706     -0.144322
      8.33983      2.09980     12.02487        -0.584249      1.097744      0.059535
     -1.19661      2.07298     18.94020         0.023138     -0.020551      0.124848
     -0.00000      5.51494      6.83767         0.000000      0.000004     -0.214483
     -0.00000      5.51494     13.77039         0.000001     -0.000000      0.330492
     -0.00000      5.51494     20.67290        -0.000003      0.000001      0.063408
      4.77608      2.75747      6.81671         0.000003      0.000001     -0.216493
      4.77608      2.75747     13.74680        -0.000003     -0.000005      0.268785
      4.77608      2.75747     20.65227        -0.000001     -0.000004      0.065471
      4.77608      2.75747      3.38785         0.000001      0.000001     -0.084701
      4.77608      2.75747     10.29577         0.000003      0.000000     -0.235933
      4.77608      2.75747     17.22357        -0.000000     -0.000004      0.210329
      0.00000      5.51494      3.36680         0.000002      0.000002     -0.079537
      0.00000      5.51494     10.27198        -0.000003      0.000003     -0.294419
     -0.00000      5.51494     17.20307         0.000002      0.000002      0.202804
      3.67217      0.24998      1.66305        -0.061075      0.029115      0.046438
      3.67408      0.24836      8.55914        -0.107204      0.029844      0.925579
      3.67360      0.24921     15.50368        -0.088504     -0.007724     -0.975410
      1.10399      8.02257      5.11098         0.051450     -0.027254      0.519840
      1.09536      8.03063     12.03336         0.359678     -0.292624     -0.108676
      1.10409      8.02252     18.94992         0.053059     -0.016421     -0.433376
      7.49959      3.05520      1.66305         0.005353     -0.067459      0.046434
      7.50004      3.05767      8.55914         0.027743     -0.107801      0.925531
      7.49954      3.05683     15.50368         0.051001     -0.072746     -0.975405
     -2.72367      5.21721      5.11098        -0.002165      0.058142      0.519819
     -2.72634      5.20571     12.03336         0.073579      0.457844     -0.108696
     -2.72367      5.21732     18.94992        -0.012283      0.054191     -0.433390
      3.15648      4.96723      1.66305         0.055749      0.038345      0.046446
      3.15412      4.96638      8.55914         0.079515      0.077959      0.925523
      3.15510      4.96637     15.50368         0.037486      0.080515     -0.975419
      1.61968      3.30504      5.11098        -0.049279     -0.030934      0.519814
      1.63097      3.30848     12.03336        -0.433282     -0.165214     -0.108669
      1.61958      3.30499     18.94992        -0.040805     -0.037753     -0.433384
     -0.00000      0.00000      6.33644        -0.000003     -0.000001      0.130090
      0.00000      0.00000      9.78724         0.000003     -0.000001      0.110453
     -0.00000     -0.00000     20.16103        -0.000002      0.000001     -0.093272
     -4.77608      8.27241      2.88202         0.000002      0.000001      0.012199
     -4.77608      8.27241     16.70589         0.000032     -0.000029     -0.187022
 -----------------------------------------------------------------------------------
    total drift:                               -0.000051     -0.000002     -0.006220


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -925.96613291 eV

  energy  without entropy=     -925.96613291  energy(sigma->0) =     -925.96613291
 
 d Force = 0.4201092E-04[ 0.475E-05, 0.793E-04]  d Energy = 0.4530726E-04-0.330E-05
 d Force =-0.1261264E+00[-0.126E+00,-0.126E+00]  d Ewald  =-0.1261256E+00-0.743E-06


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60888.52 KBytes
  max/ min on nodes  :       5697.08       4755.20

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    8.12: real time    8.21


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.59

 eigenvalue-minimisations  :  4140
 total energy-change (2. order) :-0.1574611E+00  (-0.2725691E+01)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1909454 magnetization 

 Broyden mixing:
  rms(total) = 0.19305E+00    rms(broyden)= 0.19286E+00
  rms(prec ) = 0.19771E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48635.69937616
  -Hartree energ DENC   =    -17701.05759471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.23766818
  PAW double counting   =    100974.26108519  -100968.84648295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8008.94314734
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12359424 eV

  energy without entropy =     -926.12359424  energy(sigma->0) =     -926.12359424


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.12

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.1221117E+00  (-0.1547864E+00)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1785839 magnetization 

 Broyden mixing:
  rms(total) = 0.75059E-01    rms(broyden)= 0.74933E-01
  rms(prec ) = 0.78175E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1782
  1.1782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48635.69937616
  -Hartree energ DENC   =    -17699.81976115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.20053045
  PAW double counting   =    100917.02088334  -100911.63213217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8010.24010378
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.24570591 eV

  energy without entropy =     -926.24570591  energy(sigma->0) =     -926.24570591


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.95: real time    0.95
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.35: real time    1.36

 eigenvalue-minimisations  :  5182
 total energy-change (2. order) : 0.1031072E-01  (-0.4851292E-02)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1671485 magnetization 

 Broyden mixing:
  rms(total) = 0.40177E-01    rms(broyden)= 0.40140E-01
  rms(prec ) = 0.42005E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6230
  1.0520  2.1941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48635.69937616
  -Hartree energ DENC   =    -17700.04421541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.24263590
  PAW double counting   =    100871.72480384  -100866.28339023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8010.10010669
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.23539519 eV

  energy without entropy =     -926.23539519  energy(sigma->0) =     -926.23539519


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.26: real time    1.27

 eigenvalue-minimisations  :  4830
 total energy-change (2. order) : 0.1642214E-02  (-0.1520402E-02)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1579400 magnetization 

 Broyden mixing:
  rms(total) = 0.92904E-02    rms(broyden)= 0.92729E-02
  rms(prec ) = 0.10110E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5008
  2.4124  1.0450  1.0450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48635.69937616
  -Hartree energ DENC   =    -17700.00287375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.26560870
  PAW double counting   =    100816.02471696  -100810.50063155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8010.24545074
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.23375298 eV

  energy without entropy =     -926.23375298  energy(sigma->0) =     -926.23375298


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.20: real time    1.21
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.60: real time    1.62

 eigenvalue-minimisations  :  7014
 total energy-change (2. order) : 0.5943935E-04  (-0.2696905E-03)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1568372 magnetization 

 Broyden mixing:
  rms(total) = 0.46778E-02    rms(broyden)= 0.46739E-02
  rms(prec ) = 0.52138E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5390
  2.6067  1.0784  1.0784  1.3923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48635.69937616
  -Hartree energ DENC   =    -17699.73174443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.25346329
  PAW double counting   =    100803.74529470  -100798.18514686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8010.54043765
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.23369354 eV

  energy without entropy =     -926.23369354  energy(sigma->0) =     -926.23369354


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.18: real time    1.19
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  6886
 total energy-change (2. order) :-0.6271385E-04  (-0.1066616E-03)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1567978 magnetization 

 Broyden mixing:
  rms(total) = 0.19295E-02    rms(broyden)= 0.19278E-02
  rms(prec ) = 0.22587E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5752
  2.7383  0.9801  1.1388  1.5093  1.5093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48635.69937616
  -Hartree energ DENC   =    -17699.63014096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.25065430
  PAW double counting   =    100798.17252962  -100792.57639225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8010.67528436
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.23375625 eV

  energy without entropy =     -926.23375625  energy(sigma->0) =     -926.23375625


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.20: real time    1.21
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.60: real time    1.61

 eigenvalue-minimisations  :  7041
 total energy-change (2. order) :-0.4218782E-04  (-0.4633451E-04)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1560197 magnetization 

 Broyden mixing:
  rms(total) = 0.10246E-02    rms(broyden)= 0.10235E-02
  rms(prec ) = 0.11887E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5869
  3.1453  2.1441  1.0047  1.0047  1.1112  1.1112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48635.69937616
  -Hartree energ DENC   =    -17699.64869774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.25517264
  PAW double counting   =    100799.24706635  -100793.63231002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8010.67990708
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.23379844 eV

  energy without entropy =     -926.23379844  energy(sigma->0) =     -926.23379844


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.18: real time    1.18
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.58: real time    1.59

 eigenvalue-minimisations  :  6792
 total energy-change (2. order) :-0.2139623E-04  (-0.2059225E-04)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1559254 magnetization 

 Broyden mixing:
  rms(total) = 0.47855E-03    rms(broyden)= 0.47771E-03
  rms(prec ) = 0.54960E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6943
  3.7488  2.2106  1.8154  1.0832  1.0832  0.9858  0.9332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48635.69937616
  -Hartree energ DENC   =    -17699.60517585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.25425760
  PAW double counting   =    100799.84265991  -100794.21527739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8010.73516150
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.23381984 eV

  energy without entropy =     -926.23381984  energy(sigma->0) =     -926.23381984


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.12: real time    1.13
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.53: real time    1.53

 eigenvalue-minimisations  :  6228
 total energy-change (2. order) :-0.9516487E-05  (-0.9570442E-05)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1558051 magnetization 

 Broyden mixing:
  rms(total) = 0.15377E-03    rms(broyden)= 0.15278E-03
  rms(prec ) = 0.16326E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7248
  4.0030  2.3082  2.0340  1.2650  1.2650  0.8981  1.0127  1.0127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48635.69937616
  -Hartree energ DENC   =    -17699.58043305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.25405003
  PAW double counting   =    100800.88996800  -100795.25838372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8010.76390802
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.23382935 eV

  energy without entropy =     -926.23382935  energy(sigma->0) =     -926.23382935


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.13: real time    1.13

 eigenvalue-minimisations  :  3678
 total energy-change (2. order) :-0.3914392E-05  (-0.3816514E-05)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1557113 magnetization 

 Broyden mixing:
  rms(total) = 0.14734E-03    rms(broyden)= 0.14697E-03
  rms(prec ) = 0.15212E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6412
  4.2654  2.2153  2.2153  1.3200  1.3200  1.0053  1.0053  0.8951  0.5294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48635.69937616
  -Hartree energ DENC   =    -17699.57883146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.25413078
  PAW double counting   =    100800.94219267  -100795.31166502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8010.76453764
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.23383327 eV

  energy without entropy =     -926.23383327  energy(sigma->0) =     -926.23383327


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




----------------------------------------- Iteration    4(  11)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.21: real time    1.22

 eigenvalue-minimisations  :  4396
 total energy-change (2. order) :-0.2268658E-05  (-0.2332935E-05)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1557329 magnetization 

 Broyden mixing:
  rms(total) = 0.19418E-03    rms(broyden)= 0.19404E-03
  rms(prec ) = 0.20205E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5254
  4.0665  2.2342  2.2342  1.3129  1.3129  1.0076  1.0076  0.9070  0.6666  0.5043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48635.69937616
  -Hartree energ DENC   =    -17699.57816202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.25413055
  PAW double counting   =    100800.88711222  -100795.25657848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8010.76521521
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.23383554 eV

  energy without entropy =     -926.23383554  energy(sigma->0) =     -926.23383554


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




----------------------------------------- Iteration    4(  12)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.56: real time    0.56
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.91: real time    0.92

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.6558257E-06  (-0.7944981E-06)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1557329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48635.69937616
  -Hartree energ DENC   =    -17699.57832689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.25413531
  PAW double counting   =    100800.88972852  -100795.25935302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8010.76489752
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.23383619 eV

  energy without entropy =     -926.23383619  energy(sigma->0) =     -926.23383619


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




 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 -71.2015       2 -71.6046       3 -71.6336       4 -71.3188       5 -71.9970
       6 -71.2476       7 -71.2015       8 -71.6046       9 -71.6336      10 -71.3188
      11 -71.9970      12 -71.2476      13 -71.2015      14 -71.6046      15 -71.6336
      16 -71.3188      17 -71.9970      18 -71.2476      19 -71.3035      20 -72.0301
      21 -71.3093      22 -71.1778      23 -71.6441      24 -71.5334      25 -71.3035
      26 -72.0301      27 -71.3093      28 -71.1778      29 -71.6441      30 -71.5334
      31 -71.3035      32 -72.0301      33 -71.3093      34 -71.1778      35 -71.6441
      36 -71.5333      37 -71.4080      38 -71.8593      39 -71.8195      40 -71.5322
      41 -72.1857      42 -71.4995      43 -71.4080      44 -71.8593      45 -71.8195
      46 -71.5322      47 -72.1857      48 -71.4995      49 -71.4080      50 -71.8593
      51 -71.8195      52 -71.5322      53 -72.1857      54 -71.4995      55 -71.3913
      56 -71.8452      57 -71.7883      58 -71.5158      59 -72.3482      60 -71.4835
      61 -71.3913      62 -71.8452      63 -71.7883      64 -71.5158      65 -72.3482
      66 -71.4835      67 -71.3913      68 -71.8452      69 -71.7883      70 -71.5158
      71 -72.3482      72 -71.4835      73 -70.8572      74 -71.1145      75 -70.9963
      76 -71.5698      77 -70.9263      78 -44.2949      79 -44.7247      80 -44.6386
      81 -44.4120      82 -45.6906      83 -44.3812      84 -44.2949      85 -44.7247
      86 -44.6386      87 -44.4120      88 -45.6907      89 -44.3812      90 -44.2949
      91 -44.7247      92 -44.6386      93 -44.4120      94 -45.6907      95 -44.3812
      96 -44.8286      97 -45.2643      98 -44.6279      99 -44.7793     100 -45.0053
     101 -44.5215     102 -44.6279     103 -45.1244     104 -44.8345     105 -44.5500
     106 -45.1742     107 -44.7077     108 -86.2364     109 -86.6861     110 -86.6450
     111 -86.3602     112 -87.0568     113 -86.3272     114 -86.2364     115 -86.6861
     116 -86.6450     117 -86.3602     118 -87.0568     119 -86.3272     120 -86.2364
     121 -86.6861     122 -86.6450     123 -86.3602     124 -87.0568     125 -86.3272
     126 -35.7556     127 -36.5610     128 -35.6203     129 -35.5780     130 -35.7885
 
 
 
 E-fermi :   2.3222     XC(G=0):  -9.9410     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.8146      2.00000
      2     -36.8133      2.00000
      3     -36.8133      2.00000
      4     -36.3749      2.00000
      5     -36.2947      2.00000
      6     -36.2365      2.00000
      7     -36.1269      2.00000
      8     -35.9444      2.00000
      9     -35.9391      2.00000
     10     -35.8999      2.00000
     11     -35.8514      2.00000
     12     -35.8490      2.00000
     13     -35.8490      2.00000
     14     -35.8282      2.00000
     15     -35.7649      2.00000
     16     -35.7622      2.00000
     17     -35.7622      2.00000
     18     -35.7381      2.00000
     19     -35.7380      2.00000
     20     -35.6690      2.00000
     21     -35.6408      2.00000
     22     -35.5371      2.00000
     23     -35.5344      2.00000
     24     -35.5344      2.00000
     25     -35.5063      2.00000
     26     -35.5036      2.00000
     27     -35.5036      2.00000
     28     -35.4198      2.00000
     29     -35.4171      2.00000
     30     -35.4171      2.00000
     31     -18.8079      2.00000
     32     -18.7780      2.00000
     33     -18.7780      2.00000
     34     -18.3964      2.00000
     35     -18.3510      2.00000
     36     -18.3510      2.00000
     37     -18.3314      2.00000
     38     -18.2633      2.00000
     39     -18.2633      2.00000
     40     -18.0836      2.00000
     41     -18.0676      2.00000
     42     -18.0676      2.00000
     43     -18.0599      2.00000
     44     -18.0374      2.00000
     45     -18.0133      2.00000
     46     -18.0133      2.00000
     47     -17.9824      2.00000
     48     -17.9824      2.00000
     49     -17.9202      2.00000
     50     -17.8984      2.00000
     51     -17.8429      2.00000
     52     -17.8403      2.00000
     53     -17.8403      2.00000
     54     -17.7902      2.00000
     55     -17.7902      2.00000
     56     -17.7382      2.00000
     57     -17.7382      2.00000
     58     -17.7141      2.00000
     59     -17.5289      2.00000
     60     -17.4791      2.00000
     61     -17.4791      2.00000
     62     -17.4378      2.00000
     63     -17.4378      2.00000
     64     -17.3240      2.00000
     65     -17.2943      2.00000
     66     -17.2724      2.00000
     67     -17.2724      2.00000
     68     -17.2699      2.00000
     69     -17.2233      2.00000
     70     -17.2167      2.00000
     71     -17.2167      2.00000
     72     -17.1529      2.00000
     73     -17.1155      2.00000
     74     -17.1009      2.00000
     75     -17.1009      2.00000
     76     -17.0939      2.00000
     77     -17.0724      2.00000
     78     -17.0724      2.00000
     79     -17.0688      2.00000
     80     -17.0485      2.00000
     81     -17.0485      2.00000
     82     -17.0210      2.00000
     83     -17.0210      2.00000
     84     -17.0116      2.00000
     85     -16.9965      2.00000
     86     -16.9748      2.00000
     87     -16.9748      2.00000
     88     -16.9577      2.00000
     89     -16.9577      2.00000
     90     -16.9414      2.00000
     91     -16.9414      2.00000
     92     -16.9240      2.00000
     93     -16.9081      2.00000
     94     -16.8987      2.00000
     95     -16.8987      2.00000
     96     -16.8767      2.00000
     97     -16.8669      2.00000
     98     -16.8589      2.00000
     99     -16.8587      2.00000
    100     -16.8587      2.00000
    101     -16.8297      2.00000
    102     -16.8297      2.00000
    103     -16.7911      2.00000
    104     -16.7911      2.00000
    105     -16.7806      2.00000
    106     -16.7784      2.00000
    107     -16.7784      2.00000
    108     -16.7496      2.00000
    109     -16.7496      2.00000
    110     -16.7487      2.00000
    111     -16.7242      2.00000
    112     -16.7115      2.00000
    113     -16.7115      2.00000
    114     -16.6907      2.00000
    115     -16.6753      2.00000
    116     -16.6741      2.00000
    117     -16.6741      2.00000
    118     -16.6617      2.00000
    119     -16.6617      2.00000
    120     -16.6359      2.00000
    121     -16.6359      2.00000
    122     -16.5904      2.00000
    123     -16.5904      2.00000
    124     -16.5789      2.00000
    125     -16.5640      2.00000
    126     -16.5460      2.00000
    127     -16.5460      2.00000
    128     -16.5396      2.00000
    129     -16.5347      2.00000
    130     -16.5347      2.00000
    131     -16.4588      2.00000
    132     -16.4588      2.00000
    133     -16.4296      2.00000
    134     -16.4189      2.00000
    135     -16.4189      2.00000
    136     -16.3772      2.00000
    137     -16.3245      2.00000
    138     -16.3245      2.00000
    139     -15.9100      2.00000
    140     -15.8776      2.00000
    141     -15.8776      2.00000
    142     -15.7800      2.00000
    143     -15.7800      2.00000
    144     -15.7296      2.00000
    145     -15.5604      2.00000
    146     -15.5500      2.00000
    147     -15.5500      2.00000
    148     -15.4796      2.00000
    149     -15.4612      2.00000
    150     -15.4612      2.00000
    151     -15.4221      2.00000
    152     -15.4221      2.00000
    153     -15.4198      2.00000
    154     -15.3354      2.00000
    155     -15.3140      2.00000
    156     -15.3140      2.00000
    157     -15.2579      2.00000
    158     -15.2579      2.00000
    159     -15.2527      2.00000
    160     -15.2326      2.00000
    161     -15.2208      2.00000
    162     -15.2208      2.00000
    163     -15.1986      2.00000
    164     -15.1484      2.00000
    165     -15.1484      2.00000
    166     -15.1437      2.00000
    167     -15.1341      2.00000
    168     -15.1341      2.00000
    169     -15.1263      2.00000
    170     -15.0887      2.00000
    171     -15.0887      2.00000
    172     -15.0521      2.00000
    173     -15.0413      2.00000
    174     -15.0413      2.00000
    175     -14.9975      2.00000
    176     -14.9563      2.00000
    177     -14.9563      2.00000
    178     -14.9311      2.00000
    179     -14.9311      2.00000
    180     -14.9305      2.00000
    181     -14.9153      2.00000
    182     -14.9004      2.00000
    183     -14.9004      2.00000
    184     -14.8928      2.00000
    185     -14.8601      2.00000
    186     -14.8385      2.00000
    187     -14.8385      2.00000
    188     -14.8046      2.00000
    189     -14.8046      2.00000
    190     -14.7861      2.00000
    191     -14.7325      2.00000
    192     -14.7325      2.00000
    193     -14.7274      2.00000
    194     -14.7034      2.00000
    195     -14.5715      2.00000
    196     -14.5045      2.00000
    197     -14.4152      2.00000
    198      -5.6328      2.00000
    199      -5.3973      2.00000
    200      -5.3973      2.00000
    201      -5.2174      2.00000
    202      -5.1617      2.00000
    203      -5.0342      2.00000
    204      -5.0342      2.00000
    205      -4.9792      2.00000
    206      -4.9792      2.00000
    207      -4.9426      2.00000
    208      -4.8095      2.00000
    209      -4.7212      2.00000
    210      -4.7212      2.00000
    211      -4.6600      2.00000
    212      -4.6600      2.00000
    213      -4.6192      2.00000
    214      -4.5575      2.00000
    215      -4.5575      2.00000
    216      -3.5045      2.00000
    217      -3.5045      2.00000
    218      -3.4457      2.00000
    219      -3.2936      2.00000
    220      -3.1820      2.00000
    221      -3.1820      2.00000
    222      -3.1710      2.00000
    223      -3.1115      2.00000
    224      -3.1115      2.00000
    225      -3.0767      2.00000
    226      -3.0462      2.00000
    227      -3.0181      2.00000
    228      -3.0181      2.00000
    229      -2.9926      2.00000
    230      -2.9897      2.00000
    231      -2.9897      2.00000
    232      -2.8230      2.00000
    233      -2.8230      2.00000
    234      -2.8149      2.00000
    235      -2.8100      2.00000
    236      -2.7787      2.00000
    237      -2.7787      2.00000
    238      -2.7568      2.00000
    239      -2.7537      2.00000
    240      -2.7508      2.00000
    241      -2.7508      2.00000
    242      -2.6906      2.00000
    243      -2.6730      2.00000
    244      -2.6730      2.00000
    245      -2.6541      2.00000
    246      -2.6541      2.00000
    247      -2.6486      2.00000
    248      -2.6220      2.00000
    249      -2.5951      2.00000
    250      -2.5951      2.00000
    251      -2.5556      2.00000
    252      -2.5455      2.00000
    253      -2.5455      2.00000
    254      -2.4877      2.00000
    255      -2.4567      2.00000
    256      -2.4265      2.00000
    257      -2.4265      2.00000
    258      -2.4192      2.00000
    259      -2.3344      2.00000
    260      -2.3344      2.00000
    261      -2.3250      2.00000
    262      -2.3250      2.00000
    263      -2.3049      2.00000
    264      -2.2777      2.00000
    265      -2.2660      2.00000
    266      -2.2660      2.00000
    267      -2.1666      2.00000
    268      -2.1513      2.00000
    269      -2.1513      2.00000
    270      -2.1394      2.00000
    271      -2.1394      2.00000
    272      -2.0877      2.00000
    273      -1.9215      2.00000
    274      -1.6020      2.00000
    275      -1.5505      2.00000
    276      -1.3962      2.00000
    277      -1.2249      2.00000
    278      -1.2249      2.00000
    279      -1.1051      2.00000
    280      -1.0477      2.00000
    281      -0.9671      2.00000
    282      -0.9557      2.00000
    283      -0.9557      2.00000
    284      -0.9200      2.00000
    285      -0.9197      2.00000
    286      -0.9197      2.00000
    287      -0.8593      2.00000
    288      -0.8593      2.00000
    289      -0.8414      2.00000
    290      -0.8184      2.00000
    291      -0.7526      2.00000
    292      -0.7328      2.00000
    293      -0.7328      2.00000
    294      -0.6851      2.00000
    295      -0.6276      2.00000
    296      -0.6276      2.00000
    297      -0.5968      2.00000
    298      -0.5916      2.00000
    299      -0.5916      2.00000
    300      -0.5386      2.00000
    301      -0.5386      2.00000
    302      -0.5364      2.00000
    303      -0.5291      2.00000
    304      -0.5291      2.00000
    305      -0.5076      2.00000
    306      -0.4754      2.00000
    307      -0.4754      2.00000
    308      -0.4298      2.00000
    309      -0.4298      2.00000
    310      -0.3965      2.00000
    311      -0.3786      2.00000
    312      -0.3320      2.00000
    313      -0.3045      2.00000
    314      -0.3045      2.00000
    315      -0.2663      2.00000
    316      -0.2663      2.00000
    317      -0.2504      2.00000
    318      -0.2504      2.00000
    319      -0.2321      2.00000
    320      -0.2321      2.00000
    321      -0.1936      2.00000
    322      -0.1936      2.00000
    323      -0.1905      2.00000
    324      -0.1560      2.00000
    325      -0.1560      2.00000
    326      -0.1441      2.00000
    327      -0.1411      2.00000
    328      -0.1411      2.00000
    329      -0.0718      2.00000
    330      -0.0718      2.00000
    331      -0.0502      2.00000
    332      -0.0306      2.00000
    333      -0.0306      2.00000
    334      -0.0262      2.00000
    335       0.0619      2.00000
    336       0.0619      2.00000
    337       0.1112      2.00000
    338       0.1113      2.00000
    339       0.1113      2.00000
    340       0.1507      2.00000
    341       0.1507      2.00000
    342       0.1573      2.00000
    343       0.1912      2.00000
    344       0.2149      2.00000
    345       0.2149      2.00000
    346       0.2280      2.00000
    347       0.2875      2.00000
    348       0.3042      2.00000
    349       0.3042      2.00000
    350       0.3076      2.00000
    351       0.3813      2.00000
    352       0.3813      2.00000
    353       0.4021      2.00000
    354       0.4021      2.00000
    355       0.4167      2.00000
    356       0.4570      2.00000
    357       0.4707      2.00000
    358       0.4707      2.00000
    359       0.5347      2.00000
    360       0.5347      2.00000
    361       0.5993      2.00000
    362       0.6729      2.00000
    363       0.6729      2.00000
    364       0.6756      2.00000
    365       0.7110      2.00000
    366       0.7110      2.00000
    367       0.7631      2.00000
    368       0.7861      2.00000
    369       0.7861      2.00000
    370       0.8572      2.00000
    371       0.8572      2.00000
    372       0.8675      2.00000
    373       0.9258      2.00000
    374       0.9258      2.00000
    375       0.9974      2.00000
    376       0.9974      2.00000
    377       1.0317      2.00000
    378       1.1151      2.00000
    379       1.1151      2.00000
    380       1.1185      2.00000
    381       1.1672      2.00000
    382       1.1672      2.00000
    383       1.2054      2.00000
    384       1.2054      2.00000
    385       1.2142      2.00000
    386       1.2338      2.00000
    387       1.2370      2.00000
    388       1.2370      2.00000
    389       1.2459      2.00000
    390       1.2659      2.00000
    391       1.2659      2.00000
    392       1.3495      2.00000
    393       1.3495      2.00000
    394       1.3561      2.00000
    395       1.4088      2.00000
    396       1.4088      2.00000
    397       1.4358      2.00000
    398       1.4498      2.00000
    399       1.4498      2.00000
    400       1.4878      2.00000
    401       1.4878      2.00000
    402       1.5038      2.00000
    403       1.5055      2.00000
    404       1.5055      2.00000
    405       1.5231      2.00000
    406       1.5732      2.00000
    407       1.5732      2.00000
    408       1.5836      2.00000
    409       1.6136      2.00000
    410       1.6148      2.00000
    411       1.6148      2.00000
    412       1.6611      2.00000
    413       1.6631      2.00000
    414       1.6631      2.00000
    415       1.7231      2.00000
    416       1.7585      2.00000
    417       1.7585      2.00000
    418       1.8089      2.00000
    419       1.8089      2.00000
    420       1.8452      2.00000
    421       1.8452      2.00000
    422       1.8937      2.00000
    423       1.9354      2.00000
    424       1.9479      2.00000
    425       1.9479      2.00000
    426       2.0128      2.00000
    427       2.0128      2.00000
    428       2.0394      2.00000
    429       4.9293      0.00000
    430       7.0724      0.00000
    431       7.3736      0.00000
    432       7.5822      0.00000
    433       7.5822      0.00000
    434       7.9335      0.00000
    435       7.9498      0.00000
    436       7.9965      0.00000
    437       8.3325      0.00000
    438       8.3326      0.00000
    439       8.4102      0.00000
    440       8.4136      0.00000
    441       8.4136      0.00000
    442       8.4974      0.00000
    443       8.4974      0.00000
    444       8.5179      0.00000
    445       8.5246      0.00000
    446       8.5520      0.00000
    447       8.5520      0.00000
    448       8.5605      0.00000
    449       8.6644      0.00000
    450       8.7038      0.00000
    451       8.7357      0.00000
    452       8.7526      0.00000
    453       8.7526      0.00000
    454       8.8250      0.00000
    455       8.8251      0.00000
    456       8.8546      0.00000
    457       8.8546      0.00000
    458       8.8616      0.00000
    459       8.8969      0.00000
    460       8.8969      0.00000
    461       8.8995      0.00000
    462       8.9714      0.00000
    463       8.9714      0.00000
    464       8.9715      0.00000
    465       9.0279      0.00000
    466       9.0279      0.00000
    467       9.0402      0.00000
    468       9.1257      0.00000
    469       9.1274      0.00000
    470       9.1276      0.00000
    471       9.1671      0.00000
    472       9.1671      0.00000
    473       9.1831      0.00000
    474       9.1833      0.00000
    475       9.2508      0.00000
    476       9.2512      0.00000
    477       9.2637      0.00000
    478       9.2862      0.00000
    479       9.3080      0.00000
    480       9.3086      0.00000
    481       9.3182      0.00000
    482       9.3191      0.00000
    483       9.3259      0.00000
    484       9.3671      0.00000
    485       9.3681      0.00000
    486       9.3788      0.00000
    487       9.3816      0.00000
    488       9.3832      0.00000
    489       9.4273      0.00000
    490       9.4281      0.00000
    491       9.4713      0.00000
    492       9.4731      0.00000
    493       9.4839      0.00000
    494       9.4852      0.00000
    495       9.4922      0.00000
    496       9.5269      0.00000
    497       9.5306      0.00000
    498       9.5499      0.00000
    499       9.6047      0.00000
    500       9.6105      0.00000
    501       9.6212      0.00000
    502       9.6270      0.00000
    503       9.6325      0.00000
    504       9.6463      0.00000
    505       9.6637      0.00000
    506       9.6764      0.00000
    507       9.7031      0.00000
    508       9.7161      0.00000
    509       9.7260      0.00000
    510       9.7357      0.00000
    511       9.7792      0.00000
    512       9.8169      0.00000
    513       9.8533      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.8145      2.00000
      2     -36.8134      2.00000
      3     -36.8133      2.00000
      4     -36.3749      2.00000
      5     -36.2947      2.00000
      6     -36.2365      2.00000
      7     -36.1269      2.00000
      8     -35.9444      2.00000
      9     -35.9391      2.00000
     10     -35.8999      2.00000
     11     -35.8516      2.00000
     12     -35.8489      2.00000
     13     -35.8489      2.00000
     14     -35.8282      2.00000
     15     -35.7650      2.00000
     16     -35.7622      2.00000
     17     -35.7622      2.00000
     18     -35.7381      2.00000
     19     -35.7380      2.00000
     20     -35.6690      2.00000
     21     -35.6408      2.00000
     22     -35.5372      2.00000
     23     -35.5344      2.00000
     24     -35.5344      2.00000
     25     -35.5064      2.00000
     26     -35.5036      2.00000
     27     -35.5036      2.00000
     28     -35.4198      2.00000
     29     -35.4171      2.00000
     30     -35.4171      2.00000
     31     -18.8611      2.00000
     32     -18.7699      2.00000
     33     -18.7120      2.00000
     34     -18.4217      2.00000
     35     -18.3586      2.00000
     36     -18.3566      2.00000
     37     -18.3172      2.00000
     38     -18.2805      2.00000
     39     -18.2354      2.00000
     40     -18.1056      2.00000
     41     -18.0969      2.00000
     42     -18.0858      2.00000
     43     -18.0604      2.00000
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    204      -5.0359      2.00000
    205      -5.0097      2.00000
    206      -4.9899      2.00000
    207      -4.8740      2.00000
    208      -4.7928      2.00000
    209      -4.7794      2.00000
    210      -4.7347      2.00000
    211      -4.6855      2.00000
    212      -4.6545      2.00000
    213      -4.6460      2.00000
    214      -4.5695      2.00000
    215      -4.5075      2.00000
    216      -3.7185      2.00000
    217      -3.5066      2.00000
    218      -3.4243      2.00000
    219      -3.2975      2.00000
    220      -3.2351      2.00000
    221      -3.2292      2.00000
    222      -3.2035      2.00000
    223      -3.1476      2.00000
    224      -3.1409      2.00000
    225      -3.1126      2.00000
    226      -3.0930      2.00000
    227      -3.0593      2.00000
    228      -3.0158      2.00000
    229      -2.9891      2.00000
    230      -2.9810      2.00000
    231      -2.9633      2.00000
    232      -2.9259      2.00000
    233      -2.9044      2.00000
    234      -2.8827      2.00000
    235      -2.7947      2.00000
    236      -2.7865      2.00000
    237      -2.7733      2.00000
    238      -2.7645      2.00000
    239      -2.7499      2.00000
    240      -2.7369      2.00000
    241      -2.7212      2.00000
    242      -2.7050      2.00000
    243      -2.6912      2.00000
    244      -2.6783      2.00000
    245      -2.6706      2.00000
    246      -2.6404      2.00000
    247      -2.6161      2.00000
    248      -2.5902      2.00000
    249      -2.5833      2.00000
    250      -2.5717      2.00000
    251      -2.5475      2.00000
    252      -2.5006      2.00000
    253      -2.4970      2.00000
    254      -2.4810      2.00000
    255      -2.4550      2.00000
    256      -2.4369      2.00000
    257      -2.4273      2.00000
    258      -2.4029      2.00000
    259      -2.3630      2.00000
    260      -2.3477      2.00000
    261      -2.3209      2.00000
    262      -2.3108      2.00000
    263      -2.2650      2.00000
    264      -2.2402      2.00000
    265      -2.1900      2.00000
    266      -2.1775      2.00000
    267      -2.1676      2.00000
    268      -2.1477      2.00000
    269      -2.1098      2.00000
    270      -2.0851      2.00000
    271      -2.0392      2.00000
    272      -2.0086      2.00000
    273      -1.9224      2.00000
    274      -1.5919      2.00000
    275      -1.4181      2.00000
    276      -1.3464      2.00000
    277      -1.2160      2.00000
    278      -1.1586      2.00000
    279      -1.1545      2.00000
    280      -1.0745      2.00000
    281      -1.0163      2.00000
    282      -0.9953      2.00000
    283      -0.9256      2.00000
    284      -0.9102      2.00000
    285      -0.8805      2.00000
    286      -0.8641      2.00000
    287      -0.8381      2.00000
    288      -0.8130      2.00000
    289      -0.7995      2.00000
    290      -0.7794      2.00000
    291      -0.7360      2.00000
    292      -0.7168      2.00000
    293      -0.7063      2.00000
    294      -0.6839      2.00000
    295      -0.6779      2.00000
    296      -0.6589      2.00000
    297      -0.6528      2.00000
    298      -0.6111      2.00000
    299      -0.5794      2.00000
    300      -0.5571      2.00000
    301      -0.5541      2.00000
    302      -0.5251      2.00000
    303      -0.5029      2.00000
    304      -0.4965      2.00000
    305      -0.4699      2.00000
    306      -0.4473      2.00000
    307      -0.4282      2.00000
    308      -0.4044      2.00000
    309      -0.3912      2.00000
    310      -0.3803      2.00000
    311      -0.3640      2.00000
    312      -0.3592      2.00000
    313      -0.3329      2.00000
    314      -0.3246      2.00000
    315      -0.3081      2.00000
    316      -0.2892      2.00000
    317      -0.2846      2.00000
    318      -0.2688      2.00000
    319      -0.2623      2.00000
    320      -0.2564      2.00000
    321      -0.2211      2.00000
    322      -0.2154      2.00000
    323      -0.2003      2.00000
    324      -0.1687      2.00000
    325      -0.1585      2.00000
    326      -0.1481      2.00000
    327      -0.1388      2.00000
    328      -0.1207      2.00000
    329      -0.1100      2.00000
    330      -0.0869      2.00000
    331      -0.0606      2.00000
    332      -0.0286      2.00000
    333      -0.0105      2.00000
    334      -0.0021      2.00000
    335       0.0185      2.00000
    336       0.0268      2.00000
    337       0.0523      2.00000
    338       0.0567      2.00000
    339       0.0804      2.00000
    340       0.1078      2.00000
    341       0.1342      2.00000
    342       0.1534      2.00000
    343       0.1789      2.00000
    344       0.1984      2.00000
    345       0.2129      2.00000
    346       0.2296      2.00000
    347       0.2549      2.00000
    348       0.2723      2.00000
    349       0.2908      2.00000
    350       0.3446      2.00000
    351       0.3533      2.00000
    352       0.3887      2.00000
    353       0.4036      2.00000
    354       0.4321      2.00000
    355       0.4682      2.00000
    356       0.4931      2.00000
    357       0.5049      2.00000
    358       0.5402      2.00000
    359       0.5652      2.00000
    360       0.5838      2.00000
    361       0.5906      2.00000
    362       0.6544      2.00000
    363       0.6746      2.00000
    364       0.7059      2.00000
    365       0.7240      2.00000
    366       0.7317      2.00000
    367       0.7369      2.00000
    368       0.7623      2.00000
    369       0.7900      2.00000
    370       0.8309      2.00000
    371       0.8541      2.00000
    372       0.9015      2.00000
    373       0.9148      2.00000
    374       0.9478      2.00000
    375       1.0101      2.00000
    376       1.0535      2.00000
    377       1.0659      2.00000
    378       1.0926      2.00000
    379       1.1283      2.00000
    380       1.1356      2.00000
    381       1.1607      2.00000
    382       1.1892      2.00000
    383       1.2023      2.00000
    384       1.2116      2.00000
    385       1.2243      2.00000
    386       1.2327      2.00000
    387       1.2552      2.00000
    388       1.2716      2.00000
    389       1.2737      2.00000
    390       1.2991      2.00000
    391       1.3191      2.00000
    392       1.3303      2.00000
    393       1.3593      2.00000
    394       1.3745      2.00000
    395       1.3790      2.00000
    396       1.3873      2.00000
    397       1.3956      2.00000
    398       1.4236      2.00000
    399       1.4456      2.00000
    400       1.4620      2.00000
    401       1.4765      2.00000
    402       1.4845      2.00000
    403       1.4993      2.00000
    404       1.5140      2.00000
    405       1.5246      2.00000
    406       1.5316      2.00000
    407       1.5551      2.00000
    408       1.5686      2.00000
    409       1.5977      2.00000
    410       1.6027      2.00000
    411       1.6197      2.00000
    412       1.6281      2.00000
    413       1.6611      2.00000
    414       1.6799      2.00000
    415       1.6925      2.00000
    416       1.7112      2.00000
    417       1.7378      2.00000
    418       1.7625      2.00000
    419       1.7784      2.00000
    420       1.7975      2.00000
    421       1.8104      2.00000
    422       1.8329      2.00000
    423       1.8609      2.00000
    424       1.9013      2.00000
    425       1.9551      2.00000
    426       1.9837      2.00000
    427       2.0147      2.00000
    428       2.0752      2.00000
    429       5.0709      0.00000
    430       7.1825      0.00000
    431       7.3616      0.00000
    432       7.5496      0.00000
    433       7.8990      0.00000
    434       7.9653      0.00000
    435       8.0411      0.00000
    436       8.1652      0.00000
    437       8.2019      0.00000
    438       8.2468      0.00000
    439       8.3049      0.00000
    440       8.3927      0.00000
    441       8.4437      0.00000
    442       8.4828      0.00000
    443       8.5132      0.00000
    444       8.5268      0.00000
    445       8.5514      0.00000
    446       8.5860      0.00000
    447       8.6223      0.00000
    448       8.6414      0.00000
    449       8.6800      0.00000
    450       8.7055      0.00000
    451       8.7140      0.00000
    452       8.7396      0.00000
    453       8.7789      0.00000
    454       8.7952      0.00000
    455       8.8288      0.00000
    456       8.8509      0.00000
    457       8.8802      0.00000
    458       8.8876      0.00000
    459       8.9106      0.00000
    460       8.9284      0.00000
    461       8.9474      0.00000
    462       8.9748      0.00000
    463       8.9765      0.00000
    464       9.0252      0.00000
    465       9.0326      0.00000
    466       9.0496      0.00000
    467       9.0675      0.00000
    468       9.0802      0.00000
    469       9.1016      0.00000
    470       9.1219      0.00000
    471       9.1489      0.00000
    472       9.1675      0.00000
    473       9.1782      0.00000
    474       9.1913      0.00000
    475       9.1960      0.00000
    476       9.2140      0.00000
    477       9.2343      0.00000
    478       9.2485      0.00000
    479       9.2588      0.00000
    480       9.2771      0.00000
    481       9.2906      0.00000
    482       9.3080      0.00000
    483       9.3141      0.00000
    484       9.3290      0.00000
    485       9.3304      0.00000
    486       9.3609      0.00000
    487       9.3711      0.00000
    488       9.3877      0.00000
    489       9.4036      0.00000
    490       9.4150      0.00000
    491       9.4203      0.00000
    492       9.4435      0.00000
    493       9.4620      0.00000
    494       9.4790      0.00000
    495       9.4892      0.00000
    496       9.5035      0.00000
    497       9.5263      0.00000
    498       9.5322      0.00000
    499       9.5570      0.00000
    500       9.5657      0.00000
    501       9.5801      0.00000
    502       9.5850      0.00000
    503       9.5997      0.00000
    504       9.6056      0.00000
    505       9.6383      0.00000
    506       9.6542      0.00000
    507       9.6655      0.00000
    508       9.6811      0.00000
    509       9.6955      0.00000
    510       9.7122      0.00000
    511       9.7322      0.00000
    512       9.7509      0.00000
    513       9.7711      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
 12.328 -15.012   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.012  18.300  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.504   0.025   0.020  10.220  -0.034  -0.026
 -0.065   0.083   0.025  -8.582  -0.053  -0.034  10.325   0.071
 -0.043   0.055   0.020  -0.053  -8.534  -0.026   0.071  10.261
 -0.029   0.037  10.220  -0.034  -0.026 -12.130   0.046   0.036
  0.082  -0.105  -0.034  10.325   0.071   0.046 -12.271  -0.095
  0.054  -0.069  -0.026   0.071  10.261   0.036  -0.095 -12.185
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.085   0.248   0.164  -0.037   0.109   0.072
  0.521   0.137  -0.080   0.232   0.153  -0.020   0.060   0.040
 -0.085  -0.080   2.209  -0.036  -0.043   0.262  -0.036  -0.030
  0.248   0.232  -0.036   2.376   0.111  -0.036   0.378   0.080
  0.164   0.153  -0.043   0.111   2.260  -0.030   0.080   0.305
 -0.037  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.080   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16651.63434-16651.64644-15332.87696    -0.00609     0.00017     0.00036
  Hartree  5650.17298  5650.16409  6399.24727    -0.00484    -0.00007     0.00047
  E(xc)   -4016.16220 -4016.16236 -4011.29556    -0.00012    -0.00000     0.00000
  Local   -2128.34671 -2128.32857 -4138.93238     0.00824    -0.00014    -0.00081
  n-local -2150.52180 -2150.52118 -2171.24373     0.00053     0.00006    -0.00005
  augment  1156.53122  1156.53329  1159.11290     0.00163     0.00000     0.00000
  Kinetic 14967.30702 14967.30592 14919.10282    -0.00054     0.00004     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -52.67403   -52.67546   -56.90585    -0.00119     0.00007    -0.00003
  in kB     -51.50852   -51.50991   -55.64670    -0.00117     0.00007    -0.00003
  external pressure =      -52.89 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.454E+01 0.108E+03   -.111E+03 0.476E+01 -.134E+03   0.175E+02 -.930E+01 0.267E+02   -.989E-04 -.893E-05 -.346E-03
   0.982E+02 0.737E+01 0.766E+02   -.116E+03 0.216E+01 -.104E+03   0.182E+02 -.952E+01 0.278E+02   -.373E-03 0.318E-04 0.803E-03
   0.129E+03 0.117E+02 0.127E+03   -.146E+03 -.271E+01 -.151E+03   0.166E+02 -.908E+01 0.247E+02   -.497E-03 -.324E-04 -.803E-03
   -.892E+02 0.228E+00 -.119E+03   0.105E+03 -.106E+02 0.146E+03   -.160E+02 0.104E+02 -.264E+02   0.194E-03 0.130E-03 0.878E-03
   -.139E+03 -.168E+02 -.833E+02   0.156E+03 0.621E+01 0.111E+03   -.160E+02 0.107E+02 -.278E+02   0.992E-03 0.367E-03 -.109E-02
   -.880E+02 -.133E+01 -.900E+02   0.105E+03 -.937E+01 0.118E+03   -.166E+02 0.107E+02 -.278E+02   0.164E-03 -.430E-04 -.257E-03
   -.508E+02 0.790E+02 0.108E+03   0.515E+02 -.988E+02 -.134E+03   -.701E+00 0.198E+02 0.267E+02   0.602E-04 -.788E-04 -.346E-03
   -.555E+02 0.814E+02 0.766E+02   0.563E+02 -.102E+03 -.104E+03   -.846E+00 0.205E+02 0.278E+02   0.161E-03 -.343E-03 0.795E-03
   -.748E+02 0.106E+03 0.127E+03   0.752E+02 -.125E+03 -.151E+03   -.435E+00 0.189E+02 0.247E+02   0.272E-03 -.419E-03 -.806E-03
   0.444E+02 -.774E+02 -.119E+03   -.433E+02 0.963E+02 0.146E+03   -.105E+01 -.190E+02 -.264E+02   -.209E-03 0.992E-04 0.878E-03
   0.843E+02 -.112E+03 -.833E+02   -.832E+02 0.132E+03 0.111E+03   -.125E+01 -.192E+02 -.278E+02   -.819E-03 0.675E-03 -.109E-02
   0.451E+02 -.755E+02 -.900E+02   -.442E+02 0.952E+02 0.118E+03   -.978E+00 -.197E+02 -.278E+02   -.458E-04 0.158E-03 -.259E-03
   -.430E+02 -.835E+02 0.108E+03   0.598E+02 0.940E+02 -.134E+03   -.168E+02 -.105E+02 0.267E+02   0.386E-04 0.922E-04 -.349E-03
   -.427E+02 -.887E+02 0.766E+02   0.601E+02 0.997E+02 -.104E+03   -.173E+02 -.110E+02 0.278E+02   0.226E-03 0.308E-03 0.794E-03
   -.545E+02 -.118E+03 0.127E+03   0.705E+02 0.128E+03 -.151E+03   -.162E+02 -.983E+01 0.247E+02   0.226E-03 0.444E-03 -.803E-03
   0.448E+02 0.772E+02 -.119E+03   -.618E+02 -.857E+02 0.146E+03   0.170E+02 0.862E+01 -.264E+02   0.144E-04 -.234E-03 0.875E-03
   0.551E+02 0.129E+03 -.833E+02   -.724E+02 -.138E+03 0.111E+03   0.173E+02 0.853E+01 -.278E+02   -.179E-03 -.105E-02 -.109E-02
   0.428E+02 0.769E+02 -.900E+02   -.604E+02 -.859E+02 0.118E+03   0.175E+02 0.900E+01 -.278E+02   -.118E-03 -.116E-03 -.259E-03
   -.942E+02 -.551E+01 0.927E+02   0.112E+03 -.390E+01 -.120E+03   -.179E+02 0.940E+01 0.273E+02   0.219E-03 -.439E-04 0.394E-03
   -.137E+03 -.181E+02 0.702E+02   0.154E+03 0.885E+01 -.971E+02   -.169E+02 0.934E+01 0.270E+02   0.106E-02 0.402E-03 0.871E-03
   -.961E+02 -.412E+01 0.123E+03   0.113E+03 -.505E+01 -.149E+03   -.172E+02 0.918E+01 0.261E+02   0.134E-03 0.102E-03 -.792E-03
   0.875E+02 0.369E+00 -.105E+03   -.104E+03 0.102E+02 0.132E+03   0.163E+02 -.106E+02 -.271E+02   -.954E-04 -.331E-04 0.446E-03
   0.112E+03 0.580E+01 -.129E+03   -.127E+03 0.442E+01 0.155E+03   0.155E+02 -.103E+02 -.253E+02   -.607E-03 -.869E-04 0.588E-03
   0.935E+02 0.349E+01 -.743E+02   -.110E+03 0.739E+01 0.103E+03   0.169E+02 -.109E+02 -.284E+02   -.290E-03 0.617E-04 -.655E-03
   0.519E+02 -.788E+02 0.927E+02   -.526E+02 0.990E+02 -.120E+03   0.785E+00 -.202E+02 0.273E+02   -.724E-04 0.208E-03 0.398E-03
   0.842E+02 -.110E+03 0.702E+02   -.847E+02 0.129E+03 -.971E+02   0.362E+00 -.193E+02 0.270E+02   -.883E-03 0.721E-03 0.868E-03
   0.516E+02 -.811E+02 0.123E+03   -.522E+02 0.101E+03 -.149E+03   0.646E+00 -.195E+02 0.261E+02   -.157E-03 0.790E-04 -.803E-03
   -.441E+02 0.756E+02 -.105E+03   0.431E+02 -.950E+02 0.132E+03   0.102E+01 0.194E+02 -.271E+02   0.754E-04 -.690E-04 0.447E-03
   -.611E+02 0.942E+02 -.129E+03   0.599E+02 -.113E+03 0.155E+03   0.120E+01 0.186E+02 -.253E+02   0.381E-03 -.474E-03 0.576E-03
   -.498E+02 0.792E+02 -.743E+02   0.488E+02 -.994E+02 0.103E+03   0.954E+00 0.201E+02 -.284E+02   0.905E-04 -.279E-03 -.647E-03
   0.423E+02 0.843E+02 0.927E+02   -.594E+02 -.951E+02 -.120E+03   0.171E+02 0.108E+02 0.273E+02   -.148E-03 -.167E-03 0.395E-03
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 -----------------------------------------------------------------------------------------------
   -.970E-04 0.383E-04 -.124E+03   -.233E-12 -.376E-12 0.853E-13   0.150E-03 -.666E-04 0.124E+03   0.648E-05 -.168E-04 0.822E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83634      0.67900      0.42346         0.021276     -0.000770      0.040285
      2.83305      0.68089      7.34599        -0.041514      0.005701     -0.042833
      2.83195      0.67550     14.22953         0.203604     -0.105158      0.241064
      1.87261      7.54940      6.39100        -0.092148      0.017224     -0.143680
      1.89730      7.54995     13.27759         0.208534      0.058116     -0.037796
      1.87435      7.54781     20.20292         0.015639     -0.003523     -0.000921
      7.54597      2.11684      0.42347        -0.009970      0.018822      0.040306
      7.54598      2.11304      7.34600         0.015827     -0.038803     -0.042818
      7.55119      2.11478     14.22953        -0.010725      0.228895      0.241089
     -2.69820      6.11944      6.39100         0.031165     -0.088403     -0.143687
     -2.71103      6.14054     13.27759        -0.154613      0.151560     -0.037795
     -2.69770      6.12174     20.20292        -0.004768      0.015302     -0.000950
      3.94594      5.47657      0.42347        -0.011311     -0.018041      0.040292
      3.94922      5.47848      7.34600         0.025693      0.033102     -0.042819
      3.94510      5.48213     14.22953        -0.192860     -0.123734      0.241068
      0.82560      2.87598      6.39100         0.060966      0.071184     -0.143663
      0.81373      2.85432     13.27759        -0.053948     -0.209655     -0.037811
      0.82335      2.87526     20.20292        -0.010861     -0.011774     -0.000952
      1.94123      7.59268      3.88483         0.016359     -0.004135     -0.009462
      1.96355      7.59474     10.80708         0.155100      0.068913      0.107545
      1.93883      7.59420     17.69658        -0.078451      0.005320      0.115584
      2.90325      0.72393      2.92940         0.026191     -0.003709     -0.054593
      2.89740      0.72020      9.85461         0.181915     -0.120574     -0.228864
      2.90071      0.72613     16.74183        -0.043570      0.003560      0.018772
     -2.77001      6.15723      3.88483        -0.004600      0.016229     -0.009443
     -2.78294      6.17553     10.80708        -0.137221      0.099834      0.107576
     -2.77012      6.15440     17.69658         0.034608     -0.070617      0.115624
      7.47359      2.15233      2.92940        -0.009885      0.024549     -0.054614
      7.47974      2.14912      9.85461         0.013472      0.217823     -0.228882
      7.47296      2.14902     16.74183         0.018704     -0.039496      0.018743
      0.82877      2.79491      3.88483        -0.011769     -0.012105     -0.009475
      0.81938      2.77455     10.80708        -0.017853     -0.168765      0.107562
      0.83127      2.79623     17.69658         0.043846      0.065278      0.115603
      3.95139      5.39616      2.92940        -0.016290     -0.020850     -0.054650
      3.95108      5.40309      9.85461        -0.195377     -0.097255     -0.228870
      3.95456      5.39726     16.74183         0.024864      0.035961      0.018762
     -0.84782      4.03070      1.67361        -0.015442     -0.024169     -0.000855
     -0.84762      4.02991      8.59626         0.032517      0.038369      0.012617
     -0.84796      4.03020     15.48410         0.038303      0.034846     -0.021689
      5.62393      4.24175      5.13593         0.015117      0.023140      0.004842
      5.62321      4.24558     12.03914        -0.087311     -0.157924      0.004756
      5.62363      4.24177     18.94596         0.015043      0.022257     -0.006970
      1.70930      5.52282      1.67360         0.028641     -0.001281     -0.000855
      1.70988      5.52339      8.59625        -0.049499      0.008981      0.012618
      1.70980      5.52295     15.48409        -0.049348      0.015759     -0.021686
      3.06673      2.74960      5.13592        -0.027561      0.001507      0.004843
      3.06377      2.74705     12.03914         0.180422      0.003347      0.004754
      3.06686      2.74933     18.94595        -0.026749      0.001838     -0.006962
     -0.86148      6.99130      1.67361        -0.013211      0.025435     -0.000855
     -0.86227      6.99152      8.59626         0.016976     -0.047350      0.012625
     -0.86185      6.99167     15.48410         0.011038     -0.050648     -0.021689
      5.63757      1.28106      5.13593         0.012476     -0.024623      0.004845
      5.64126      1.27978     12.03915        -0.093104      0.154584      0.004752
      5.63774      1.28131     18.94596         0.011746     -0.024134     -0.006970
      5.02438      1.03191      1.62949        -0.009352     -0.006100      0.002928
      5.02328      1.03118      8.55169        -0.007502      0.009087      0.030736
      5.02273      1.03158     15.44092        -0.004859     -0.012693     -0.030698
     -0.24794      7.24043      5.09081         0.002750      0.000586      0.011211
     -0.25346      7.24515     11.99558         0.127465      0.004960      0.008361
     -0.24805      7.24057     18.90287         0.008202      0.010119     -0.005523
      6.14630      3.83528      1.62949         0.009961     -0.005055      0.002929
      6.14750      3.83469      8.55169        -0.004109     -0.011054      0.030740
      6.14742      3.83402     15.44092         0.013434      0.002129     -0.030697
     -1.37035      4.43748      5.09080        -0.001896      0.002100      0.011209
     -1.37168      4.43034     11.99558        -0.068018      0.107915      0.008362
     -1.37042      4.43731     18.90287        -0.012886      0.002064     -0.005530
      3.15755      3.40521      1.62949        -0.000604      0.011146      0.002928
      3.15747      3.40653      8.55169         0.011628      0.001951      0.030728
      3.15809      3.40681     15.44092        -0.008562      0.010548     -0.030702
      1.61828      4.86691      5.09081        -0.000869     -0.002658      0.011215
      1.62513      4.86934     11.99558        -0.059440     -0.112857      0.008361
      1.61846      4.86694     18.90287         0.004659     -0.012176     -0.005539
      0.00000     -0.00000      1.90357         0.000002     -0.000006     -0.005485
     -4.77608      8.27241     15.72318         0.000006     -0.000003      0.029669
     -0.00000      0.00000      5.36088         0.000000     -0.000002     -0.005775
     -0.00000      0.00000      8.81524         0.000003     -0.000012     -0.018717
     -0.00000      0.00000     19.18009        -0.000005      0.000005     -0.005890
      1.19694      2.07231      1.65459        -0.007058     -0.011416     -0.004041
      1.20128      2.08070      8.53959         0.003551      0.016081     -0.123109
      1.19596      2.07204     15.50497        -0.027428     -0.054726      0.112587
      3.57887      6.19919      5.09765         0.013744      0.016733     -0.068866
      3.54254      6.13752     12.02714        -0.448639     -0.773155      0.038763
      3.57929      6.20048     18.94586         0.006138      0.013128      0.061882
      7.15902      0.00042      1.65459         0.013421     -0.000403     -0.004036
      7.14958     -0.00002      8.53959        -0.015699     -0.004965     -0.123122
      2.38366      8.27212     15.50497         0.061112      0.003612      0.112604
      2.39406     -0.00020      5.09765        -0.021361      0.003547     -0.068868
      2.46564     -0.00082     12.02714         0.893873     -0.001950      0.038769
     -2.38335      8.27193     18.94586        -0.014445     -0.001245      0.061887
     -3.57988      6.19968      1.65459        -0.006361      0.011818     -0.004046
     -3.57478      6.19172      8.53959         0.012141     -0.011115     -0.123102
     -3.57962      6.20066     15.50497        -0.033687      0.051123      0.112593
     -1.19686      2.07342      5.09765         0.007615     -0.020268     -0.068871
     -1.23210      2.13572     12.02714        -0.445256      0.775118      0.038765
     -1.19595      2.07241     18.94586         0.008303     -0.011883      0.061887
     -0.00000      5.51494      6.82821         0.000003      0.000001     -0.108385
     -0.00000      5.51494     13.78310         0.000003     -0.000003      0.203241
     -0.00000      5.51494     20.67557        -0.000002      0.000002      0.037837
      4.77608      2.75747      6.80716        -0.000001     -0.000003     -0.086427
      4.77608      2.75747     13.75700        -0.000005      0.000001      0.123172
      4.77608      2.75747     20.65514        -0.000001     -0.000004      0.026945
      4.77608      2.75747      3.38409        -0.000000     -0.000001     -0.040023
      4.77608      2.75747     10.28721         0.000001      0.000007     -0.116138
      4.77608      2.75747     17.23264        -0.000000     -0.000002      0.097151
      0.00000      5.51494      3.36322         0.000001      0.000002     -0.037878
      0.00000      5.51494     10.26068         0.000001     -0.000003     -0.173776
      0.00000      5.51494     17.21219        -0.000001      0.000002      0.093870
      3.67145      0.25035      1.66354        -0.013397     -0.015885      0.016239
      3.67363      0.24798      8.56803        -0.234150      0.104052      0.555140
      3.67328      0.24846     15.49407        -0.210635      0.110284     -0.551872
      1.10444      8.02229      5.11622         0.042158      0.002321      0.228266
      1.09713      8.02970     12.03254         0.500295     -0.098620     -0.082300
      1.10464      8.02230     18.94554         0.025413      0.010495     -0.189061
      7.49963      3.05439      1.66354         0.020472     -0.003674      0.016231
      7.50059      3.05747      8.56803         0.026954     -0.254781      0.555167
      7.50034      3.05692     15.49407         0.009838     -0.237519     -0.551838
     -2.72365      5.21774      5.11622        -0.023121      0.035320      0.228247
     -2.72641      5.20770     12.03254        -0.164749      0.482594     -0.082320
     -2.72376      5.21791     18.94554        -0.021788      0.016760     -0.189045
      3.15716      4.96767      1.66354        -0.007055      0.019559      0.016239
      3.15402      4.96696      8.56803         0.207191      0.150754      0.555166
      3.15461      4.96702     15.49407         0.200771      0.127288     -0.551838
      1.61921      3.30479      5.11622        -0.019046     -0.037678      0.228250
      1.62928      3.30742     12.03254        -0.335569     -0.383981     -0.082309
      1.61912      3.30461     18.94554        -0.003635     -0.027256     -0.189035
     -0.00000      0.00000      6.33828        -0.000003     -0.000000      0.006491
      0.00000     -0.00000      9.78967         0.000002     -0.000001     -0.025597
     -0.00000      0.00000     20.15928        -0.000003      0.000001     -0.014755
     -4.77608      8.27241      2.88201         0.000001      0.000001     -0.005347
     -4.77608      8.27241     16.70279         0.000001      0.000002      0.000378
 -----------------------------------------------------------------------------------
    total drift:                                0.000060     -0.000045     -0.000493


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.23383619 eV

  energy  without entropy=     -926.23383619  energy(sigma->0) =     -926.23383619
 
 d Force = 0.2673536E+00[ 0.195E+00, 0.339E+00]  d Energy = 0.2677033E+00-0.350E-03
 d Force =-0.2362675E+02[-0.247E+02,-0.225E+02]  d Ewald  =-0.2363006E+02 0.331E-02


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.267703  1 .order   -0.267354   -0.339247   -0.195460
  (g-gl).g = 0.338E+00      g.g   = 0.338E+00  gl.gl    = 0.605E+00
 g(Force)  = 0.338E+00   g(Stress)= 0.000E+00 ortho     = 0.409E-03
 gamma     =   0.55858
 trial     =   1.00232
 opt step  =   2.36485  (harmonic =   2.36485) maximal distance =0.09672418
 next E    =  -926.366338   (d E  =  -0.40020)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60899.12 KBytes
  max/ min on nodes  :       5699.95       4754.16

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   18.77: real time   18.88


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.46
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.7941866E-01  (-0.5087968E+01)
 number of electron     855.9999928 magnetization 
 augmentation part      122.1917366 magnetization 

 Broyden mixing:
  rms(total) = 0.26082E+00    rms(broyden)= 0.26056E+00
  rms(prec ) = 0.26721E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48600.10980399
  -Hartree energ DENC   =    -17735.42336060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.32399944
  PAW double counting   =    100800.83393644  -100795.20452798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8010.49891374
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.15441687 eV

  energy without entropy =     -926.15441687  energy(sigma->0) =     -926.15441687


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.2337852E+00  (-0.2928108E+00)
 number of electron     855.9999928 magnetization 
 augmentation part      122.1739507 magnetization 

 Broyden mixing:
  rms(total) = 0.10134E+00    rms(broyden)= 0.10117E+00
  rms(prec ) = 0.10564E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1771
  1.1771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48600.10980399
  -Hartree energ DENC   =    -17733.57510887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.26583307
  PAW double counting   =    100733.48007134  -100727.89387553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8012.47957165
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.38820209 eV

  energy without entropy =     -926.38820209  energy(sigma->0) =     -926.38820209


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.92: real time    0.93
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.33: real time    1.34

 eigenvalue-minimisations  :  5227
 total energy-change (2. order) : 0.1911121E-01  (-0.8798907E-02)
 number of electron     855.9999928 magnetization 
 augmentation part      122.1554348 magnetization 

 Broyden mixing:
  rms(total) = 0.54038E-01    rms(broyden)= 0.53988E-01
  rms(prec ) = 0.56570E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6147
  1.0503  2.1791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48600.10980399
  -Hartree energ DENC   =    -17734.11637607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.33884108
  PAW double counting   =    100680.76295594  -100675.09438046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8012.07458094
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.36909087 eV

  energy without entropy =     -926.36909087  energy(sigma->0) =     -926.36909087


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.25: real time    1.26

 eigenvalue-minimisations  :  4863
 total energy-change (2. order) : 0.3653076E-02  (-0.2765886E-02)
 number of electron     855.9999928 magnetization 
 augmentation part      122.1410712 magnetization 

 Broyden mixing:
  rms(total) = 0.12720E-01    rms(broyden)= 0.12697E-01
  rms(prec ) = 0.13864E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5007
  2.4014  1.0504  1.0504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48600.10980399
  -Hartree energ DENC   =    -17734.15647006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.37647700
  PAW double counting   =    100614.32694036  -100608.52330391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8012.20353075
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.36543780 eV

  energy without entropy =     -926.36543780  energy(sigma->0) =     -926.36543780


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.21: real time    1.21
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.61: real time    1.62

 eigenvalue-minimisations  :  7074
 total energy-change (2. order) : 0.1853902E-03  (-0.4799333E-03)
 number of electron     855.9999928 magnetization 
 augmentation part      122.1389093 magnetization 

 Broyden mixing:
  rms(total) = 0.62775E-02    rms(broyden)= 0.62722E-02
  rms(prec ) = 0.70205E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5338
  2.5952  1.0784  1.0784  1.3831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48600.10980399
  -Hartree energ DENC   =    -17733.74845465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.35777210
  PAW double counting   =    100598.51012129  -100592.64364723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8012.65549349
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.36525241 eV

  energy without entropy =     -926.36525241  energy(sigma->0) =     -926.36525241


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.19: real time    1.19
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.60: real time    1.60

 eigenvalue-minimisations  :  6997
 total energy-change (2. order) :-0.8760329E-04  (-0.1857028E-03)
 number of electron     855.9999928 magnetization 
 augmentation part      122.1387292 magnetization 

 Broyden mixing:
  rms(total) = 0.26447E-02    rms(broyden)= 0.26425E-02
  rms(prec ) = 0.31052E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5719
  2.7373  0.9751  1.1408  1.5032  1.5032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48600.10980399
  -Hartree energ DENC   =    -17733.60148899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.35371014
  PAW double counting   =    100591.38401415  -100585.45595526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8012.86006962
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.36534001 eV

  energy without entropy =     -926.36534001  energy(sigma->0) =     -926.36534001


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    1.21: real time    1.22
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.62: real time    1.63

 eigenvalue-minimisations  :  7108
 total energy-change (2. order) :-0.6655460E-04  (-0.8014406E-04)
 number of electron     855.9999928 magnetization 
 augmentation part      122.1373143 magnetization 

 Broyden mixing:
  rms(total) = 0.13854E-02    rms(broyden)= 0.13839E-02
  rms(prec ) = 0.16158E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5913
  3.1510  2.1613  1.0144  1.0144  1.1035  1.1035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48600.10980399
  -Hartree energ DENC   =    -17733.63825460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.36090383
  PAW double counting   =    100592.93106509  -100586.96996157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8012.86360888
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.36540657 eV

  energy without entropy =     -926.36540657  energy(sigma->0) =     -926.36540657


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.20: real time    1.20
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.60: real time    1.60

 eigenvalue-minimisations  :  6984
 total energy-change (2. order) :-0.3446532E-04  (-0.3534527E-04)
 number of electron     855.9999928 magnetization 
 augmentation part      122.1371459 magnetization 

 Broyden mixing:
  rms(total) = 0.64858E-03    rms(broyden)= 0.64749E-03
  rms(prec ) = 0.74992E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6836
  3.6803  2.2022  1.8298  1.0718  1.0718  0.9645  0.9645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48600.10980399
  -Hartree energ DENC   =    -17733.57276921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.35932893
  PAW double counting   =    100593.71997503  -100587.73647304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8012.94995229
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.36544103 eV

  energy without entropy =     -926.36544103  energy(sigma->0) =     -926.36544103


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.17: real time    1.18
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.58: real time    1.59

 eigenvalue-minimisations  :  6770
 total energy-change (2. order) :-0.1568189E-04  (-0.1628242E-04)
 number of electron     855.9999928 magnetization 
 augmentation part      122.1368898 magnetization 

 Broyden mixing:
  rms(total) = 0.20832E-03    rms(broyden)= 0.20704E-03
  rms(prec ) = 0.22320E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7149
  4.0090  2.2938  2.0398  1.2405  1.2405  1.0093  1.0093  0.8767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48600.10980399
  -Hartree energ DENC   =    -17733.54428768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.35933801
  PAW double counting   =    100595.09493876  -100589.10384349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8012.98605188
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.36545671 eV

  energy without entropy =     -926.36545671  energy(sigma->0) =     -926.36545671


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




----------------------------------------- Iteration    5(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.24: real time    1.25

 eigenvalue-minimisations  :  4403
 total energy-change (2. order) :-0.6892544E-05  (-0.6685614E-05)
 number of electron     855.9999928 magnetization 
 augmentation part      122.1367547 magnetization 

 Broyden mixing:
  rms(total) = 0.18631E-03    rms(broyden)= 0.18582E-03
  rms(prec ) = 0.19319E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6617
  4.3328  2.2107  2.2107  1.3203  1.3203  0.9898  0.9898  0.8743  0.7071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48600.10980399
  -Hartree energ DENC   =    -17733.54109674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.35943391
  PAW double counting   =    100595.13409130  -100589.14359923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8012.98874241
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.36546360 eV

  energy without entropy =     -926.36546360  energy(sigma->0) =     -926.36546360


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




----------------------------------------- Iteration    5(  11)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.93: real time    0.93
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.33: real time    1.34

 eigenvalue-minimisations  :  4763
 total energy-change (2. order) :-0.3397159E-05  (-0.3427399E-05)
 number of electron     855.9999928 magnetization 
 augmentation part      122.1367316 magnetization 

 Broyden mixing:
  rms(total) = 0.22349E-03    rms(broyden)= 0.22330E-03
  rms(prec ) = 0.23375E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5510
  4.1679  2.2281  2.2281  1.3153  1.3153  0.9958  0.9958  0.8664  0.8238  0.5736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48600.10980399
  -Hartree energ DENC   =    -17733.54003246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.35942484
  PAW double counting   =    100595.04076440  -100589.05012414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8012.98994920
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.36546700 eV

  energy without entropy =     -926.36546700  energy(sigma->0) =     -926.36546700


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




----------------------------------------- Iteration    5(  12)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.66: real time    0.66
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.06: real time    1.07

 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.1309629E-05  (-0.1425817E-05)
 number of electron     855.9999928 magnetization 
 augmentation part      122.1366472 magnetization 

 Broyden mixing:
  rms(total) = 0.34939E-03    rms(broyden)= 0.34934E-03
  rms(prec ) = 0.36126E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5443
  3.8145  2.4278  2.2662  1.7326  1.1037  1.1037  1.0547  0.9293  0.9293  0.8127
  0.8127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48600.10980399
  -Hartree energ DENC   =    -17733.54042132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.35946467
  PAW double counting   =    100595.03847271  -100589.04816445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8012.98926949
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.36546831 eV

  energy without entropy =     -926.36546831  energy(sigma->0) =     -926.36546831


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




----------------------------------------- Iteration    5(  13)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.68: real time    0.68
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.08: real time    1.09

 eigenvalue-minimisations  :  3558
 total energy-change (2. order) :-0.9375945E-06  (-0.1041744E-05)
 number of electron     855.9999928 magnetization 
 augmentation part      122.1366462 magnetization 

 Broyden mixing:
  rms(total) = 0.31039E-03    rms(broyden)= 0.31036E-03
  rms(prec ) = 0.31783E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5263
  3.9326  2.5533  2.5533  1.5106  1.5106  1.1052  0.9522  0.9522  0.9266  0.9525
  0.9525  0.4143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48600.10980399
  -Hartree energ DENC   =    -17733.54204817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.35929057
  PAW double counting   =    100594.99368633  -100589.00447318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8012.98637437
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.36546925 eV

  energy without entropy =     -926.36546925  energy(sigma->0) =     -926.36546925


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




----------------------------------------- Iteration    5(  14)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.62: real time    0.63
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.98: real time    0.98

 eigenvalue-minimisations  :  3226
 total energy-change (2. order) :-0.4687754E-06  (-0.5207888E-06)
 number of electron     855.9999928 magnetization 
 augmentation part      122.1366462 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48600.10980399
  -Hartree energ DENC   =    -17733.54460337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.35936572
  PAW double counting   =    100595.00756343  -100589.01804346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8012.98420160
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.36546972 eV

  energy without entropy =     -926.36546972  energy(sigma->0) =     -926.36546972


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




 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 -71.2947       2 -71.5357       3 -71.6253       4 -71.4113       5 -71.8426
       6 -71.2998       7 -71.2947       8 -71.5357       9 -71.6254      10 -71.4113
      11 -71.8426      12 -71.2998      13 -71.2947      14 -71.5357      15 -71.6253
      16 -71.4113      17 -71.8426      18 -71.2998      19 -71.3421      20 -71.8684
      21 -71.4066      22 -71.2770      23 -71.6087      24 -71.4803      25 -71.3421
      26 -71.8684      27 -71.4066      28 -71.2770      29 -71.6087      30 -71.4803
      31 -71.3421      32 -71.8684      33 -71.4066      34 -71.2770      35 -71.6087
      36 -71.4803      37 -71.4891      38 -71.8504      39 -71.8302      40 -71.5876
      41 -72.0588      42 -71.5605      43 -71.4891      44 -71.8504      45 -71.8302
      46 -71.5876      47 -72.0588      48 -71.5605      49 -71.4891      50 -71.8504
      51 -71.8302      52 -71.5876      53 -72.0588      54 -71.5605      55 -71.4791
      56 -71.8244      57 -71.7782      58 -71.5774      59 -72.3219      60 -71.5523
      61 -71.4791      62 -71.8244      63 -71.7782      64 -71.5774      65 -72.3219
      66 -71.5523      67 -71.4791      68 -71.8244      69 -71.7782      70 -71.5774
      71 -72.3219      72 -71.5523      73 -70.9416      74 -71.0948      75 -71.0295
      76 -71.4051      77 -70.9975      78 -44.3701      79 -44.6692      80 -44.6189
      81 -44.4540      82 -45.4054      83 -44.4349      84 -44.3702      85 -44.6692
      86 -44.6189      87 -44.4540      88 -45.4055      89 -44.4349      90 -44.3701
      91 -44.6692      92 -44.6189      93 -44.4540      94 -45.4054      95 -44.4349
      96 -44.8727      97 -45.2293      98 -44.7060      99 -44.7823     100 -44.9205
     101 -44.6095     102 -44.7152     103 -45.0335     104 -44.8445     105 -44.6231
     106 -45.1291     107 -44.7636     108 -86.3286     109 -86.6622     110 -86.6414
     111 -86.4249     112 -86.9468     113 -86.4000     114 -86.3286     115 -86.6622
     116 -86.6414     117 -86.4250     118 -86.9468     119 -86.4000     120 -86.3286
     121 -86.6622     122 -86.6414     123 -86.4249     124 -86.9468     125 -86.4000
     126 -35.7295     127 -36.3143     128 -35.7240     129 -35.6534     130 -35.8509
 
 
 
 E-fermi :   2.2278     XC(G=0):  -9.9391     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.5395      2.00000
      2     -36.5386      2.00000
      3     -36.5386      2.00000
      4     -36.3409      2.00000
      5     -36.2510      2.00000
      6     -36.1477      2.00000
      7     -36.0449      2.00000
      8     -35.9834      2.00000
      9     -35.9543      2.00000
     10     -35.9034      2.00000
     11     -35.8844      2.00000
     12     -35.8246      2.00000
     13     -35.8158      2.00000
     14     -35.7962      2.00000
     15     -35.7937      2.00000
     16     -35.7937      2.00000
     17     -35.7450      2.00000
     18     -35.7422      2.00000
     19     -35.7422      2.00000
     20     -35.7419      2.00000
     21     -35.7284      2.00000
     22     -35.5795      2.00000
     23     -35.5768      2.00000
     24     -35.5768      2.00000
     25     -35.5604      2.00000
     26     -35.5576      2.00000
     27     -35.5576      2.00000
     28     -35.4953      2.00000
     29     -35.4926      2.00000
     30     -35.4926      2.00000
     31     -18.7040      2.00000
     32     -18.6595      2.00000
     33     -18.6595      2.00000
     34     -18.3500      2.00000
     35     -18.3007      2.00000
     36     -18.3007      2.00000
     37     -18.2986      2.00000
     38     -18.2279      2.00000
     39     -18.2279      2.00000
     40     -18.1351      2.00000
     41     -18.1075      2.00000
     42     -18.0767      2.00000
     43     -18.0767      2.00000
     44     -18.0480      2.00000
     45     -18.0480      2.00000
     46     -18.0043      2.00000
     47     -17.9240      2.00000
     48     -17.9240      2.00000
     49     -17.8520      2.00000
     50     -17.8520      2.00000
     51     -17.8425      2.00000
     52     -17.7213      2.00000
     53     -17.6438      2.00000
     54     -17.6081      2.00000
     55     -17.5844      2.00000
     56     -17.5844      2.00000
     57     -17.5154      2.00000
     58     -17.5120      2.00000
     59     -17.5120      2.00000
     60     -17.4166      2.00000
     61     -17.4166      2.00000
     62     -17.3832      2.00000
     63     -17.3832      2.00000
     64     -17.3420      2.00000
     65     -17.2284      2.00000
     66     -17.2202      2.00000
     67     -17.2021      2.00000
     68     -17.2021      2.00000
     69     -17.1912      2.00000
     70     -17.1589      2.00000
     71     -17.1589      2.00000
     72     -17.1535      2.00000
     73     -17.1074      2.00000
     74     -17.1064      2.00000
     75     -17.1064      2.00000
     76     -17.0934      2.00000
     77     -17.0812      2.00000
     78     -17.0812      2.00000
     79     -17.0550      2.00000
     80     -17.0472      2.00000
     81     -17.0362      2.00000
     82     -17.0362      2.00000
     83     -17.0162      2.00000
     84     -17.0162      2.00000
     85     -16.9957      2.00000
     86     -16.9957      2.00000
     87     -16.9830      2.00000
     88     -16.9830      2.00000
     89     -16.9829      2.00000
     90     -16.9524      2.00000
     91     -16.9387      2.00000
     92     -16.9387      2.00000
     93     -16.9303      2.00000
     94     -16.9221      2.00000
     95     -16.8976      2.00000
     96     -16.8976      2.00000
     97     -16.8882      2.00000
     98     -16.8882      2.00000
     99     -16.8656      2.00000
    100     -16.8635      2.00000
    101     -16.8635      2.00000
    102     -16.8602      2.00000
    103     -16.8254      2.00000
    104     -16.8254      2.00000
    105     -16.8108      2.00000
    106     -16.8101      2.00000
    107     -16.8101      2.00000
    108     -16.7880      2.00000
    109     -16.7690      2.00000
    110     -16.7533      2.00000
    111     -16.7533      2.00000
    112     -16.7412      2.00000
    113     -16.7265      2.00000
    114     -16.7262      2.00000
    115     -16.7262      2.00000
    116     -16.7114      2.00000
    117     -16.7114      2.00000
    118     -16.7034      2.00000
    119     -16.7034      2.00000
    120     -16.6772      2.00000
    121     -16.6772      2.00000
    122     -16.6446      2.00000
    123     -16.6446      2.00000
    124     -16.6254      2.00000
    125     -16.6103      2.00000
    126     -16.6090      2.00000
    127     -16.6090      2.00000
    128     -16.5949      2.00000
    129     -16.5949      2.00000
    130     -16.5870      2.00000
    131     -16.5091      2.00000
    132     -16.5091      2.00000
    133     -16.4938      2.00000
    134     -16.4749      2.00000
    135     -16.4749      2.00000
    136     -16.4468      2.00000
    137     -16.3957      2.00000
    138     -16.3957      2.00000
    139     -15.8172      2.00000
    140     -15.7714      2.00000
    141     -15.7714      2.00000
    142     -15.6795      2.00000
    143     -15.6795      2.00000
    144     -15.6365      2.00000
    145     -15.4662      2.00000
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    391       1.3053      2.00000
    392       1.3172      2.00000
    393       1.3375      2.00000
    394       1.3593      2.00000
    395       1.3664      2.00000
    396       1.3748      2.00000
    397       1.3787      2.00000
    398       1.3966      2.00000
    399       1.4147      2.00000
    400       1.4302      2.00000
    401       1.4394      2.00000
    402       1.4468      2.00000
    403       1.4662      2.00000
    404       1.4761      2.00000
    405       1.4792      2.00000
    406       1.5040      2.00000
    407       1.5191      2.00000
    408       1.5306      2.00000
    409       1.5540      2.00000
    410       1.5619      2.00000
    411       1.5819      2.00000
    412       1.5968      2.00000
    413       1.6068      2.00000
    414       1.6278      2.00000
    415       1.6553      2.00000
    416       1.6630      2.00000
    417       1.6838      2.00000
    418       1.6936      2.00000
    419       1.7099      2.00000
    420       1.7340      2.00000
    421       1.7486      2.00000
    422       1.7780      2.00000
    423       1.7881      2.00000
    424       1.8377      2.00000
    425       1.8743      2.00000
    426       1.9135      2.00000
    427       1.9403      2.00000
    428       1.9874      2.00000
    429       5.4852      0.00000
    430       7.4899      0.00000
    431       7.6185      0.00000
    432       7.8620      0.00000
    433       7.8837      0.00000
    434       8.0689      0.00000
    435       8.1511      0.00000
    436       8.2331      0.00000
    437       8.2885      0.00000
    438       8.3644      0.00000
    439       8.4234      0.00000
    440       8.4505      0.00000
    441       8.4705      0.00000
    442       8.4918      0.00000
    443       8.5451      0.00000
    444       8.5671      0.00000
    445       8.6020      0.00000
    446       8.6252      0.00000
    447       8.6549      0.00000
    448       8.6872      0.00000
    449       8.7032      0.00000
    450       8.7297      0.00000
    451       8.7407      0.00000
    452       8.7823      0.00000
    453       8.8102      0.00000
    454       8.8356      0.00000
    455       8.8369      0.00000
    456       8.8564      0.00000
    457       8.8834      0.00000
    458       8.8972      0.00000
    459       8.9449      0.00000
    460       8.9552      0.00000
    461       8.9773      0.00000
    462       9.0046      0.00000
    463       9.0161      0.00000
    464       9.0299      0.00000
    465       9.0681      0.00000
    466       9.0746      0.00000
    467       9.0814      0.00000
    468       9.1015      0.00000
    469       9.1357      0.00000
    470       9.1385      0.00000
    471       9.1588      0.00000
    472       9.1708      0.00000
    473       9.1900      0.00000
    474       9.1944      0.00000
    475       9.2091      0.00000
    476       9.2314      0.00000
    477       9.2408      0.00000
    478       9.2631      0.00000
    479       9.2759      0.00000
    480       9.2976      0.00000
    481       9.2997      0.00000
    482       9.3043      0.00000
    483       9.3206      0.00000
    484       9.3322      0.00000
    485       9.3602      0.00000
    486       9.3738      0.00000
    487       9.3864      0.00000
    488       9.3994      0.00000
    489       9.4058      0.00000
    490       9.4224      0.00000
    491       9.4463      0.00000
    492       9.4580      0.00000
    493       9.4714      0.00000
    494       9.4907      0.00000
    495       9.4980      0.00000
    496       9.5093      0.00000
    497       9.5228      0.00000
    498       9.5341      0.00000
    499       9.5508      0.00000
    500       9.5639      0.00000
    501       9.5799      0.00000
    502       9.5920      0.00000
    503       9.6127      0.00000
    504       9.6192      0.00000
    505       9.6345      0.00000
    506       9.6495      0.00000
    507       9.6705      0.00000
    508       9.6744      0.00000
    509       9.7008      0.00000
    510       9.7225      0.00000
    511       9.7421      0.00000
    512       9.7616      0.00000
    513       9.7818      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
 12.343 -15.031   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.031  18.325  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.523   0.025   0.020  10.246  -0.034  -0.026
 -0.065   0.083   0.025  -8.601  -0.053  -0.034  10.352   0.071
 -0.043   0.054   0.020  -0.053  -8.553  -0.026   0.071  10.287
 -0.029   0.037  10.246  -0.034  -0.026 -12.167   0.046   0.035
  0.082  -0.105  -0.034  10.352   0.071   0.046 -12.309  -0.095
  0.054  -0.069  -0.026   0.071  10.287   0.035  -0.095 -12.222
 total augmentation occupancy for first ion, spin component:           1
  2.918   0.521  -0.085   0.247   0.163  -0.037   0.109   0.072
  0.521   0.137  -0.080   0.232   0.152  -0.020   0.060   0.040
 -0.085  -0.080   2.210  -0.036  -0.043   0.262  -0.036  -0.030
  0.247   0.232  -0.036   2.377   0.111  -0.035   0.379   0.079
  0.163   0.152  -0.043   0.111   2.260  -0.030   0.080   0.305
 -0.037  -0.020   0.262  -0.035  -0.030   0.035  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.29: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16644.13645-16644.14700-15312.28437    -0.00640     0.00042    -0.00034
  Hartree  5656.93044  5656.92255  6419.69777    -0.00527     0.00004     0.00026
  E(xc)   -4016.17348 -4016.17364 -4011.35945    -0.00012    -0.00000     0.00000
  Local   -2141.49938 -2141.48375 -4179.89921     0.00901    -0.00047     0.00002
  n-local -2151.78028 -2151.77955 -2171.87615     0.00059     0.00008    -0.00029
  augment  1156.14193  1156.14401  1158.77821     0.00169     0.00000     0.00000
  Kinetic 14967.49622 14967.49512 14921.56103    -0.00056     0.00002     0.00004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -53.04121   -53.04247   -55.40237    -0.00106     0.00008    -0.00030
  in kB     -51.86757   -51.86880   -54.17648    -0.00103     0.00008    -0.00029
  external pressure =      -52.64 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
 -----------------------------------------------------------------------------------------------
   0.930E+02 0.405E+01 0.107E+03   -.110E+03 0.524E+01 -.134E+03   0.175E+02 -.928E+01 0.268E+02   0.506E-04 -.572E-05 -.402E-04
   0.959E+02 0.980E+01 0.744E+02   -.114E+03 -.630E+00 -.101E+03   0.178E+02 -.930E+01 0.273E+02   -.999E-04 0.196E-05 0.247E-03
   0.135E+03 0.947E+01 0.125E+03   -.152E+03 -.293E+00 -.150E+03   0.173E+02 -.919E+01 0.252E+02   -.259E-03 0.132E-05 0.195E-03
   -.902E+02 0.236E+01 -.119E+03   0.106E+03 -.130E+02 0.146E+03   -.163E+02 0.106E+02 -.267E+02   0.734E-04 0.318E-04 0.142E-03
   -.143E+03 -.203E+02 -.860E+02   0.160E+03 0.990E+01 0.114E+03   -.171E+02 0.104E+02 -.273E+02   0.276E-03 0.207E-03 -.384E-03
   -.862E+02 -.199E+01 -.888E+02   0.102E+03 -.851E+01 0.116E+03   -.163E+02 0.106E+02 -.276E+02   -.515E-04 0.196E-04 -.180E-03
   -.500E+02 0.785E+02 0.107E+03   0.507E+02 -.983E+02 -.134E+03   -.697E+00 0.198E+02 0.268E+02   -.204E-04 0.504E-04 -.431E-04
   -.565E+02 0.782E+02 0.744E+02   0.573E+02 -.980E+02 -.101E+03   -.840E+00 0.200E+02 0.273E+02   0.574E-04 -.868E-04 0.245E-03
   -.755E+02 0.112E+03 0.125E+03   0.761E+02 -.131E+03 -.150E+03   -.681E+00 0.196E+02 0.252E+02   0.139E-03 -.224E-03 0.182E-03
   0.431E+02 -.793E+02 -.119E+03   -.420E+02 0.987E+02 0.146E+03   -.102E+01 -.194E+02 -.267E+02   -.598E-04 0.609E-04 0.148E-03
   0.892E+02 -.114E+03 -.860E+02   -.888E+02 0.134E+03 0.114E+03   -.455E+00 -.200E+02 -.273E+02   -.315E-03 0.128E-03 -.395E-03
   0.448E+02 -.737E+02 -.888E+02   -.438E+02 0.930E+02 0.116E+03   -.984E+00 -.194E+02 -.276E+02   0.389E-05 -.667E-04 -.181E-03
   -.430E+02 -.826E+02 0.107E+03   0.598E+02 0.930E+02 -.134E+03   -.168E+02 -.105E+02 0.268E+02   -.334E-04 -.431E-04 -.431E-04
   -.395E+02 -.880E+02 0.744E+02   0.562E+02 0.986E+02 -.101E+03   -.169E+02 -.108E+02 0.273E+02   0.464E-04 0.875E-04 0.243E-03
   -.591E+02 -.121E+03 0.125E+03   0.756E+02 0.132E+03 -.150E+03   -.166E+02 -.104E+02 0.252E+02   0.127E-03 0.230E-03 0.184E-03
   0.472E+02 0.770E+02 -.119E+03   -.645E+02 -.857E+02 0.146E+03   0.173E+02 0.880E+01 -.267E+02   0.309E-06 -.802E-04 0.147E-03
   0.541E+02 0.134E+03 -.860E+02   -.716E+02 -.144E+03 0.114E+03   0.176E+02 0.961E+01 -.273E+02   0.413E-04 -.347E-03 -.364E-03
   0.414E+02 0.757E+02 -.888E+02   -.586E+02 -.845E+02 0.116E+03   0.173E+02 0.885E+01 -.276E+02   0.524E-04 0.349E-04 -.176E-03
   -.922E+02 -.641E+01 0.913E+02   0.110E+03 -.278E+01 -.118E+03   -.176E+02 0.926E+01 0.271E+02   -.410E-04 0.261E-04 0.217E-03
   -.142E+03 -.212E+02 0.734E+02   0.160E+03 0.122E+02 -.100E+03   -.181E+02 0.910E+01 0.266E+02   0.349E-03 0.191E-03 0.174E-03
   -.964E+02 -.222E+01 0.123E+03   0.114E+03 -.714E+01 -.149E+03   -.174E+02 0.928E+01 0.263E+02   0.280E-04 0.432E-04 -.738E-04
   0.870E+02 -.369E+00 -.105E+03   -.103E+03 0.110E+02 0.132E+03   0.163E+02 -.106E+02 -.272E+02   0.352E-04 -.137E-04 0.888E-04
   0.118E+03 0.418E+01 -.128E+03   -.134E+03 0.622E+01 0.154E+03   0.163E+02 -.104E+02 -.258E+02   -.402E-03 -.501E-04 -.149E-03
   0.905E+02 0.563E+01 -.716E+02   -.107E+03 0.484E+01 0.991E+02   0.164E+02 -.106E+02 -.278E+02   -.297E-04 0.162E-04 -.193E-03
   0.517E+02 -.767E+02 0.913E+02   -.524E+02 0.964E+02 -.118E+03   0.766E+00 -.198E+02 0.271E+02   0.231E-05 -.544E-04 0.221E-03
   0.896E+02 -.113E+03 0.734E+02   -.908E+02 0.133E+03 -.100E+03   0.118E+01 -.202E+02 0.266E+02   -.329E-03 0.193E-03 0.185E-03
   0.501E+02 -.823E+02 0.123E+03   -.507E+02 0.102E+03 -.149E+03   0.662E+00 -.197E+02 0.263E+02   -.528E-04 0.148E-04 -.789E-04
   -.432E+02 0.755E+02 -.105E+03   0.421E+02 -.949E+02 0.132E+03   0.102E+01 0.194E+02 -.272E+02   -.799E-05 0.346E-04 0.875E-04
   -.626E+02 0.100E+03 -.128E+03   0.617E+02 -.119E+03 0.154E+03   0.881E+00 0.193E+02 -.258E+02   0.248E-03 -.319E-03 -.144E-03
   -.501E+02 0.756E+02 -.716E+02   0.492E+02 -.949E+02 0.991E+02   0.101E+01 0.195E+02 -.278E+02   0.679E-05 -.318E-04 -.190E-03
   0.406E+02 0.831E+02 0.913E+02   -.573E+02 -.936E+02 -.118E+03   0.168E+02 0.106E+02 0.271E+02   0.493E-04 0.237E-04 0.219E-03
   0.528E+02 0.134E+03 0.734E+02   -.697E+02 -.145E+03 -.100E+03   0.169E+02 0.111E+02 0.266E+02   -.670E-05 -.384E-03 0.158E-03
   0.463E+02 0.846E+02 0.123E+03   -.631E+02 -.950E+02 -.149E+03   0.167E+02 0.104E+02 0.263E+02   0.269E-04 -.518E-04 -.747E-04
   -.438E+02 -.752E+02 -.105E+03   0.611E+02 0.839E+02 0.132E+03   -.173E+02 -.880E+01 -.272E+02   -.266E-04 -.245E-04 0.839E-04
   -.554E+02 -.104E+03 -.128E+03   0.724E+02 0.113E+03 0.154E+03   -.172E+02 -.890E+01 -.258E+02   0.158E-03 0.368E-03 -.154E-03
   -.404E+02 -.812E+02 -.716E+02   0.576E+02 0.900E+02 0.991E+02   -.174E+02 -.888E+01 -.278E+02   0.284E-04 0.158E-04 -.187E-03
   -.624E+02 -.240E+02 0.180E+01   0.879E+02 0.432E+02 -.175E+01   -.256E+02 -.193E+02 -.604E-01   -.170E-04 -.205E-04 0.211E-04
   -.641E+02 -.193E+02 -.234E+02   0.900E+02 0.385E+02 0.233E+02   -.258E+02 -.192E+02 0.680E-01   -.633E-04 -.152E-03 0.948E-04
   -.643E+02 -.179E+02 0.231E+02   0.902E+02 0.373E+02 -.227E+02   -.258E+02 -.193E+02 -.292E+00   -.112E-03 -.165E-03 -.897E-04
   0.625E+02 0.236E+02 -.130E+02   -.881E+02 -.428E+02 0.129E+02   0.256E+02 0.193E+02 0.146E-01   0.457E-04 0.593E-04 0.220E-03
   0.665E+02 0.557E+01 -.477E+01   -.930E+02 -.252E+02 0.482E+01   0.266E+02 0.196E+02 -.351E-01   0.223E-03 0.397E-03 -.117E-03
   0.624E+02 0.235E+02 0.164E+02   -.880E+02 -.427E+02 -.163E+02   0.256E+02 0.193E+02 -.146E+00   0.352E-04 0.281E-04 -.176E-03
   0.520E+02 -.420E+02 0.180E+01   -.814E+02 0.546E+02 -.175E+01   0.295E+02 -.125E+02 -.604E-01   0.296E-04 -.612E-05 0.175E-04
   0.487E+02 -.459E+02 -.234E+02   -.784E+02 0.586E+02 0.233E+02   0.296E+02 -.127E+02 0.680E-01   0.161E-03 0.141E-04 0.871E-04
   0.477E+02 -.467E+02 0.231E+02   -.774E+02 0.595E+02 -.227E+02   0.296E+02 -.127E+02 -.292E+00   0.203E-03 -.193E-04 -.982E-04
   -.517E+02 0.424E+02 -.130E+02   0.811E+02 -.549E+02 0.129E+02   -.295E+02 0.126E+02 0.147E-01   -.712E-04 0.374E-05 0.217E-03
   -.381E+02 0.548E+02 -.477E+01   0.683E+02 -.679E+02 0.482E+01   -.302E+02 0.132E+02 -.350E-01   -.454E-03 0.329E-05 -.119E-03
   -.516E+02 0.423E+02 0.164E+02   0.810E+02 -.549E+02 -.163E+02   -.295E+02 0.126E+02 -.146E+00   -.391E-04 0.152E-04 -.177E-03
   0.104E+02 0.660E+02 0.180E+01   -.657E+01 -.978E+02 -.175E+01   -.387E+01 0.318E+02 -.605E-01   -.953E-05 0.259E-04 0.216E-04
   0.154E+02 0.651E+02 -.234E+02   -.116E+02 -.972E+02 0.233E+02   -.376E+01 0.320E+02 0.681E-01   -.982E-04 0.131E-03 0.837E-04
   0.166E+02 0.647E+02 0.231E+02   -.128E+02 -.967E+02 -.227E+02   -.381E+01 0.320E+02 -.292E+00   -.923E-04 0.183E-03 -.937E-04
   -.109E+02 -.659E+02 -.130E+02   0.704E+01 0.977E+02 0.129E+02   0.386E+01 -.318E+02 0.146E-01   0.235E-04 -.672E-04 0.222E-03
   -.284E+02 -.604E+02 -.477E+01   0.246E+02 0.931E+02 0.482E+01   0.365E+01 -.328E+02 -.351E-01   0.230E-03 -.392E-03 -.117E-03
   -.108E+02 -.658E+02 0.164E+02   0.699E+01 0.976E+02 -.163E+02   0.387E+01 -.318E+02 -.146E+00   0.441E-05 -.407E-04 -.174E-03
   -.859E+02 0.134E+02 0.451E+01   0.114E+03 0.137E+01 -.525E+01   -.284E+02 -.148E+02 0.736E+00   -.289E-05 -.379E-04 0.256E-05
   -.856E+02 0.118E+02 -.224E+02   0.114E+03 0.343E+01 0.216E+02   -.284E+02 -.153E+02 0.741E+00   0.306E-04 0.121E-04 0.372E-04
   -.884E+02 0.146E+02 0.266E+02   0.117E+03 0.532E+00 -.272E+02   -.285E+02 -.151E+02 0.641E+00   0.646E-05 0.774E-04 0.952E-06
   0.860E+02 -.132E+02 -.117E+02   -.114E+03 -.165E+01 0.108E+02   0.284E+02 0.148E+02 0.827E+00   0.180E-04 0.342E-04 0.179E-03
   0.720E+02 0.361E+00 -.191E+01   -.991E+02 -.165E+02 0.111E+01   0.276E+02 0.160E+02 0.816E+00   0.304E-03 0.989E-04 -.972E-04
   0.862E+02 -.137E+02 0.205E+02   -.115E+03 -.104E+01 -.211E+02   0.284E+02 0.148E+02 0.631E+00   0.211E-04 0.481E-04 -.122E-03
   0.313E+02 -.811E+02 0.452E+01   -.583E+02 0.983E+02 -.525E+01   0.270E+02 -.172E+02 0.737E+00   0.293E-04 0.139E-04 0.206E-07
   0.325E+02 -.800E+02 -.224E+02   -.599E+02 0.970E+02 0.216E+02   0.274E+02 -.170E+02 0.741E+00   -.229E-04 0.251E-04 0.373E-04
   0.316E+02 -.838E+02 0.266E+02   -.589E+02 0.101E+03 -.272E+02   0.274E+02 -.171E+02 0.641E+00   -.751E-04 -.211E-04 0.442E-05
   -.316E+02 0.810E+02 -.117E+02   0.586E+02 -.982E+02 0.108E+02   -.271E+02 0.172E+02 0.827E+00   -.373E-04 0.374E-07 0.175E-03
   -.363E+02 0.621E+02 -.191E+01   0.638E+02 -.776E+02 0.111E+01   -.276E+02 0.159E+02 0.816E+00   -.239E-03 0.219E-03 -.944E-04
   -.312E+02 0.815E+02 0.205E+02   0.582E+02 -.987E+02 -.211E+02   -.270E+02 0.172E+02 0.631E+00   -.495E-04 -.708E-05 -.120E-03
   0.545E+02 0.677E+02 0.451E+01   -.559E+02 -.996E+02 -.525E+01   0.141E+01 0.320E+02 0.736E+00   -.292E-04 0.251E-04 -.392E-06
   0.530E+02 0.682E+02 -.224E+02   -.540E+02 -.100E+03 0.216E+02   0.990E+00 0.322E+02 0.741E+00   -.174E-04 -.297E-04 0.349E-04
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 -----------------------------------------------------------------------------------------------
   -.440E-04 0.131E-03 -.124E+03   -.747E-13 0.285E-12 -.142E-13   -.124E-03 -.991E-04 0.124E+03   0.480E-04 0.236E-04 0.408E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83656      0.67881      0.42295         0.029300      0.008289      0.080961
      2.82738      0.68369      7.34611         0.205115     -0.130610      0.236613
      2.83392      0.67102     14.22444         0.156703     -0.020292      0.244299
      1.86982      7.55147      6.39122        -0.000608     -0.082394     -0.043820
      1.91485      7.55222     13.26506         0.032610      0.026105      0.263484
      1.87643      7.54673     20.20376        -0.086760      0.056665     -0.175166
      7.54602      2.11712      0.42295        -0.021825      0.021258      0.081012
      7.54638      2.10673      7.34611         0.010567      0.242894      0.236553
      7.55408      2.11873     14.22444        -0.060771      0.145839      0.244324
     -2.69860      6.11598      6.39122         0.071662      0.040660     -0.043834
     -2.72176      6.15461     13.26506        -0.038903      0.015200      0.263485
     -2.69780      6.12408     20.20376        -0.005691     -0.103482     -0.175227
      3.94566      5.47648      0.42295        -0.007483     -0.029525      0.080984
      3.95448      5.48199      7.34611        -0.215619     -0.112298      0.236535
      3.94024      5.48266     14.22444        -0.095904     -0.125533      0.244274
      0.82879      2.87736      6.39122        -0.071076      0.041706     -0.043777
      0.80692      2.83799     13.26506         0.006275     -0.041309      0.263481
      0.82138      2.87401     20.20376         0.092462      0.046812     -0.175220
      1.94376      7.59138      3.88415        -0.114303      0.063186      0.177553
      1.97951      7.59712     10.82031         0.014125      0.026485     -0.230838
      1.93603      7.59566     17.69604         0.013187     -0.074965      0.038078
      2.90382      0.72337      2.92973         0.014094      0.021056     -0.065475
      2.89817      0.71516      9.85803         0.150168     -0.027643     -0.175666
      2.89553      0.72933     16.74306         0.194041     -0.162174     -0.346985
     -2.77015      6.16007      3.88415         0.002433     -0.130614      0.177589
     -2.79299      6.18816     10.82031        -0.029986     -0.001045     -0.230821
     -2.76998      6.15124     17.69604         0.058375      0.048874      0.038119
      7.47379      2.15310      2.92973        -0.025281      0.001703     -0.065518
      7.48373      2.15231      9.85803        -0.051133      0.143866     -0.175706
      7.47277      2.14294     16.74306         0.043444      0.249173     -0.347079
      0.82637      2.79336      3.88415         0.111864      0.067388      0.177522
      0.81347      2.75954     10.82031         0.015910     -0.025466     -0.230807
      0.83394      2.79792     17.69604        -0.071516      0.026109      0.038096
      3.95062      5.39595      2.92973         0.011181     -0.022739     -0.065492
      3.94633      5.40495      9.85803        -0.099015     -0.116226     -0.175694
      3.95992      5.40014     16.74306        -0.237494     -0.086964     -0.347050
     -0.84725      4.03078      1.67390        -0.054757     -0.060004     -0.004717
     -0.84665      4.03019      8.60310         0.025211      0.043336     -0.069130
     -0.84720      4.03039     15.47685         0.051128      0.048353      0.056179
      5.62337      4.24169      5.14004         0.053229      0.057629     -0.051104
      5.61837      4.24385     12.03855         0.126224     -0.094167      0.011635
      5.62305      4.24166     18.94233         0.052466      0.056124      0.042445
      1.70894      5.52327      1.67390         0.079320     -0.017410     -0.004720
      1.70916      5.52408      8.60310        -0.050161      0.000170     -0.069132
      1.70925      5.52351     15.47684        -0.067475      0.020108      0.056176
      3.06706      2.74914      5.14004        -0.076437      0.017250     -0.051105
      3.06769      2.74373     12.03854         0.018451      0.156391      0.011632
      3.06725      2.74888     18.94233        -0.074811      0.017359      0.042444
     -0.86169      6.99076      1.67390        -0.024580      0.077384     -0.004718
     -0.86251      6.99054      8.60311         0.024941     -0.043529     -0.069114
     -0.86206      6.99091     15.47685         0.016328     -0.068532      0.056171
      5.63781      1.28158      5.14004         0.023288     -0.074846     -0.051104
      5.64218      1.28483     12.03855        -0.144672     -0.062189      0.011629
      5.63794      1.28187     18.94233         0.022357     -0.073440      0.042454
      5.02458      1.03192      1.62979        -0.034863     -0.009891      0.003067
      5.02317      1.03133      8.55809        -0.039197     -0.014814     -0.021165
      5.02207      1.03157     15.43446        -0.007547     -0.045617      0.021540
     -0.24817      7.24037      5.09436         0.025055      0.004555     -0.017242
     -0.25744      7.24822     11.99529         0.465295     -0.088207      0.014588
     -0.24819      7.24064     18.89986         0.028654      0.014433      0.023253
      6.14620      3.83545      1.62978         0.026027     -0.025271      0.003069
      6.14742      3.83452      8.55809         0.032444     -0.026562     -0.021174
      6.14775      3.83345     15.43446         0.043334      0.016247      0.021547
     -1.37019      4.43730      5.09436        -0.016506      0.019442     -0.017241
     -1.37235      4.42536     11.99528        -0.156279      0.447095      0.014594
     -1.37041      4.43715     18.89985        -0.026854      0.017635      0.023244
      3.15747      3.40504      1.62978         0.008868      0.035145      0.003068
      3.15766      3.40655      8.55809         0.006778      0.041355     -0.021179
      3.15842      3.40738     15.43446        -0.035741      0.029334      0.021546
      1.61835      4.86715      5.09436        -0.008576     -0.023935     -0.017244
      1.62978      4.87124     11.99529        -0.309059     -0.358874      0.014590
      1.61859      4.86703     18.89986        -0.001842     -0.032062      0.023243
      0.00000     -0.00000      1.90297         0.000001     -0.000003      0.021372
     -4.77608      8.27241     15.72447         0.000001      0.000003     -0.171858
     -0.00000      0.00000      5.35963        -0.000002     -0.000005      0.146895
      0.00000     -0.00000      8.81505         0.000004     -0.000007      0.084040
     -0.00000      0.00000     19.17996         0.000000      0.000003     -0.094817
      1.19686      2.07142      1.65396        -0.012281      0.006482      0.003018
      1.20415      2.08585      8.52125        -0.055155     -0.088969      0.111896
      1.19495      2.07058     15.52248        -0.023079     -0.073642     -0.107361
      3.57880      6.19963      5.08864         0.028648      0.015486      0.033375
      3.51370      6.08982     12.03023        -0.119533     -0.372155      0.008236
      3.57952      6.20164     18.95356         0.006257     -0.009365     -0.022721
      7.15983      0.00080      1.65396         0.000533     -0.013879      0.003019
      7.14368     -0.00011      8.52125         0.104638     -0.003292      0.111895
      2.38543      8.27198     15.52248         0.075313      0.016828     -0.107338
      2.39371     -0.00048      5.08864        -0.027725      0.017077      0.033377
      2.52136     -0.00196     12.03023         0.382052      0.082555      0.008231
     -2.38447      8.27154     18.95356         0.004975      0.010106     -0.022720
     -3.58061      6.20019      1.65396         0.011754      0.007396      0.003013
     -3.57175      6.18666      8.52125        -0.049474      0.092255      0.111911
     -3.58038      6.20226     15.52248        -0.052232      0.056805     -0.107356
     -1.19644      2.07325      5.08864        -0.000910     -0.032554      0.033378
     -1.25899      2.18455     12.03023        -0.262523      0.289596      0.008224
     -1.19505      2.07163     18.95356        -0.011238     -0.000742     -0.022718
     -0.00000      5.51494      6.81535         0.000005     -0.000002      0.037117
     -0.00000      5.51494     13.80038         0.000004      0.000004      0.033685
     -0.00000      5.51494     20.67921         0.000004      0.000003      0.002804
      4.77608      2.75747      6.79418        -0.000006     -0.000007      0.091938
      4.77608      2.75747     13.77087         0.000001     -0.000002     -0.076187
      4.77608      2.75747     20.65903        -0.000001     -0.000001     -0.025579
      4.77608      2.75747      3.37896         0.000001     -0.000003      0.019926
      4.77608      2.75747     10.27557         0.000004      0.000006      0.042620
      4.77608      2.75747     17.24496         0.000002     -0.000000     -0.055078
      0.00000      5.51494      3.35836         0.000005      0.000004      0.018536
      0.00000      5.51494     10.24531         0.000006     -0.000002     -0.012307
      0.00000      5.51494     17.22459         0.000005      0.000005     -0.053225
      3.67047      0.25086      1.66422         0.051329     -0.076787     -0.024991
      3.67302      0.24747      8.58013        -0.381375      0.190391      0.064452
      3.67284      0.24745     15.48101        -0.346204      0.251344     -0.001700
      1.10504      8.02191      5.12334         0.016396      0.050023     -0.170485
      1.09952      8.02843     12.03142         0.705199      0.154099     -0.043323
      1.10540      8.02201     18.93960        -0.020643      0.051915      0.143911
      7.49967      3.05329      1.66422         0.040833      0.082822     -0.025003
      7.50133      3.05719      8.58012         0.025748     -0.425235      0.064803
      7.50144      3.05705     15.48101        -0.044578     -0.425458     -0.001645
     -2.72363      5.21845      5.12334        -0.051538     -0.010826     -0.170502
     -2.72651      5.21041     12.03142        -0.486068      0.533646     -0.043340
     -2.72389      5.21871     18.93959        -0.034655     -0.043893      0.143975
      3.15809      4.96826      1.66422        -0.092148     -0.006043     -0.024999
      3.15388      4.96774      8.58012         0.355404      0.234916      0.064811
      3.15395      4.96791     15.48101         0.390748      0.174165     -0.001624
      1.61858      3.30446      5.12334         0.035118     -0.039223     -0.170490
      1.62698      3.30598     12.03142        -0.219136     -0.687766     -0.043353
      1.61849      3.30410     18.93959         0.055323     -0.008061      0.143989
     -0.00000      0.00000      6.34079        -0.000001      0.000000     -0.155972
      0.00000     -0.00000      9.79297         0.000002     -0.000001     -0.203472
     -0.00000      0.00000     20.15690        -0.000001      0.000000      0.093479
     -4.77608      8.27241      2.88200         0.000002     -0.000000     -0.029014
     -4.77608      8.27241     16.69859         0.000000      0.000002      0.264439
 -----------------------------------------------------------------------------------
    total drift:                               -0.000120      0.000056      0.004919


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.36546972 eV

  energy  without entropy=     -926.36546972  energy(sigma->0) =     -926.36546972
 
 d Force = 0.1306855E+00[-0.433E-02, 0.266E+00]  d Energy = 0.1316335E+00-0.948E-03
 d Force =-0.3558286E+02[-0.376E+02,-0.336E+02]  d Ewald  =-0.3558957E+02 0.671E-02


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60890.92 KBytes
  max/ min on nodes  :       5698.38       4751.31

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   21.26: real time   21.37


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.59

 eigenvalue-minimisations  :  4122
 total energy-change (2. order) :-0.3292961E-01  (-0.1411595E+01)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1767803 magnetization 

 Broyden mixing:
  rms(total) = 0.20906E+00    rms(broyden)= 0.20891E+00
  rms(prec ) = 0.21160E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.01530401
  -Hartree energ DENC   =    -17763.24602590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.72063654
  PAW double counting   =    100595.03108345  -100589.04136770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8021.77167479
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.39839886 eV

  energy without entropy =     -926.39839886  energy(sigma->0) =     -926.39839886


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.5855746E-01  (-0.7786082E-01)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1633378 magnetization 

 Broyden mixing:
  rms(total) = 0.69656E-01    rms(broyden)= 0.69550E-01
  rms(prec ) = 0.72359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1600
  1.1600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.01530401
  -Hartree energ DENC   =    -17767.03768185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.98505402
  PAW double counting   =    100955.97151656  -100949.99644077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8018.28835383
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.45695632 eV

  energy without entropy =     -926.45695632  energy(sigma->0) =     -926.45695632


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.21: real time    1.22

 eigenvalue-minimisations  :  4498
 total energy-change (2. order) : 0.6881582E-02  (-0.2893896E-02)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1636686 magnetization 

 Broyden mixing:
  rms(total) = 0.37537E-01    rms(broyden)= 0.37512E-01
  rms(prec ) = 0.39109E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6083
  0.9964  2.2202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.01530401
  -Hartree energ DENC   =    -17767.96090756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.02250177
  PAW double counting   =    101045.11788616  -101039.18389688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8017.35460777
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.45007473 eV

  energy without entropy =     -926.45007473  energy(sigma->0) =     -926.45007473


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.16: real time    1.17

 eigenvalue-minimisations  :  4335
 total energy-change (2. order) : 0.1356507E-02  (-0.1279746E-02)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1699534 magnetization 

 Broyden mixing:
  rms(total) = 0.11261E-01    rms(broyden)= 0.11246E-01
  rms(prec ) = 0.12032E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4460
  2.2663  1.0359  1.0359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.01530401
  -Hartree energ DENC   =    -17768.34616911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.02616157
  PAW double counting   =    101139.28797030  -101133.39342690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8016.93220364
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.44871823 eV

  energy without entropy =     -926.44871823  energy(sigma->0) =     -926.44871823


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.12: real time    1.12
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.52: real time    1.53

 eigenvalue-minimisations  :  6437
 total energy-change (2. order) : 0.2692931E-03  (-0.1794030E-03)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1680016 magnetization 

 Broyden mixing:
  rms(total) = 0.52770E-02    rms(broyden)= 0.52736E-02
  rms(prec ) = 0.56304E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4450
  2.5901  0.9521  1.1190  1.1190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.01530401
  -Hartree energ DENC   =    -17768.46610129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.03863479
  PAW double counting   =    101157.29057476  -101151.40200892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8016.81849783
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.44844893 eV

  energy without entropy =     -926.44844893  energy(sigma->0) =     -926.44844893


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.18: real time    1.18
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.58: real time    1.59

 eigenvalue-minimisations  :  6831
 total energy-change (2. order) : 0.1816283E-05  (-0.4644596E-04)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1660372 magnetization 

 Broyden mixing:
  rms(total) = 0.20763E-02    rms(broyden)= 0.20750E-02
  rms(prec ) = 0.23126E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4482
  2.5994  1.3925  1.0142  1.1174  1.1174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.01530401
  -Hartree energ DENC   =    -17768.43861988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.03975599
  PAW double counting   =    101172.92034202  -101167.03240887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8016.84646592
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.44844712 eV

  energy without entropy =     -926.44844712  energy(sigma->0) =     -926.44844712


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.16: real time    1.16
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.56: real time    1.57

 eigenvalue-minimisations  :  6782
 total energy-change (2. order) :-0.5269772E-05  (-0.1752955E-04)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1660531 magnetization 

 Broyden mixing:
  rms(total) = 0.99612E-03    rms(broyden)= 0.99554E-03
  rms(prec ) = 0.11241E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5266
  2.8554  2.0544  1.0695  1.0695  1.0553  1.0553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.01530401
  -Hartree energ DENC   =    -17768.33715475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.03474482
  PAW double counting   =    101172.69270787  -101166.79934683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8016.94835305
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.44845239 eV

  energy without entropy =     -926.44845239  energy(sigma->0) =     -926.44845239


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    1.17: real time    1.17
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  6836
 total energy-change (2. order) :-0.5349590E-05  (-0.7602051E-05)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1657853 magnetization 

 Broyden mixing:
  rms(total) = 0.46941E-03    rms(broyden)= 0.46900E-03
  rms(prec ) = 0.52318E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5727
  3.0192  2.3114  1.6066  1.0417  1.0417  1.0416  0.9465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.01530401
  -Hartree energ DENC   =    -17768.32124168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.03460863
  PAW double counting   =    101172.03937202  -101166.14449678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8016.96564947
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.44845774 eV

  energy without entropy =     -926.44845774  energy(sigma->0) =     -926.44845774


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.04: real time    1.05
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.44: real time    1.45

 eigenvalue-minimisations  :  5654
 total energy-change (2. order) :-0.3133624E-05  (-0.3165136E-05)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1658644 magnetization 

 Broyden mixing:
  rms(total) = 0.20988E-03    rms(broyden)= 0.20962E-03
  rms(prec ) = 0.23350E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6150
  3.4303  2.1715  2.1715  1.1281  1.1281  1.0346  0.9281  0.9281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.01530401
  -Hartree energ DENC   =    -17768.32666448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.03497227
  PAW double counting   =    101170.46160380  -101164.56681998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8016.96050203
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.44846087 eV

  energy without entropy =     -926.44846087  energy(sigma->0) =     -926.44846087


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




----------------------------------------- Iteration    6(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.14: real time    1.15

 eigenvalue-minimisations  :  3598
 total energy-change (2. order) :-0.1293214E-05  (-0.1239073E-05)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1658206 magnetization 

 Broyden mixing:
  rms(total) = 0.11814E-03    rms(broyden)= 0.11798E-03
  rms(prec ) = 0.12741E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6471
  3.8495  2.2790  2.2790  1.3571  1.1958  0.9897  0.9897  1.0359  0.8485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.01530401
  -Hartree energ DENC   =    -17768.32365143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.03477703
  PAW double counting   =    101170.16291711  -101164.26806603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8016.96338840
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.44846216 eV

  energy without entropy =     -926.44846216  energy(sigma->0) =     -926.44846216


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




----------------------------------------- Iteration    6(  11)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.04: real time    1.05

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.6000919E-06  (-0.8301753E-06)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1658206 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.01530401
  -Hartree energ DENC   =    -17768.32085134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.03469242
  PAW double counting   =    101170.28976881  -101164.39487740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8016.96614480
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.44846276 eV

  energy without entropy =     -926.44846276  energy(sigma->0) =     -926.44846276


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




 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 -71.3418       2 -71.5439       3 -71.6623       4 -71.3939       5 -71.8242
       6 -71.3475       7 -71.3419       8 -71.5438       9 -71.6623      10 -71.3939
      11 -71.8242      12 -71.3475      13 -71.3418      14 -71.5438      15 -71.6623
      16 -71.3939      17 -71.8242      18 -71.3475      19 -71.3879      20 -71.8749
      21 -71.3955      22 -71.3148      23 -71.6543      24 -71.4997      25 -71.3879
      26 -71.8749      27 -71.3955      28 -71.3148      29 -71.6543      30 -71.4997
      31 -71.3879      32 -71.8749      33 -71.3955      34 -71.3148      35 -71.6543
      36 -71.4997      37 -71.5601      38 -71.7506      39 -71.7128      40 -71.6121
      41 -72.0542      42 -71.5997      43 -71.5600      44 -71.7506      45 -71.7128
      46 -71.6121      47 -72.0542      48 -71.5997      49 -71.5600      50 -71.7506
      51 -71.7128      52 -71.6121      53 -72.0542      54 -71.5997      55 -71.5258
      56 -71.7460      57 -71.7059      58 -71.5726      59 -72.2203      60 -71.5612
      61 -71.5258      62 -71.7460      63 -71.7059      64 -71.5726      65 -72.2203
      66 -71.5612      67 -71.5258      68 -71.7460      69 -71.7059      70 -71.5726
      71 -72.2203      72 -71.5612      73 -71.0013      74 -71.1111      75 -71.0576
      76 -71.3846      77 -71.0458      78 -44.4323      79 -44.6578      80 -44.6040
      81 -44.4871      82 -45.3587      83 -44.4772      84 -44.4323      85 -44.6578
      86 -44.6040      87 -44.4871      88 -45.3587      89 -44.4772      90 -44.4323
      91 -44.6578      92 -44.6040      93 -44.4871      94 -45.3587      95 -44.4772
      96 -44.8237      97 -45.1241      98 -44.7604      99 -44.7772     100 -44.8939
     101 -44.6610     102 -44.7572     103 -45.0075     104 -44.8562     105 -44.6714
     106 -45.0344     107 -44.7156     108 -86.3704     109 -86.6108     110 -86.5840
     111 -86.4249     112 -86.9163     113 -86.4101     114 -86.3704     115 -86.6108
     116 -86.5840     117 -86.4249     118 -86.9163     119 -86.4101     120 -86.3704
     121 -86.6108     122 -86.5840     123 -86.4249     124 -86.9163     125 -86.4101
     126 -35.8269     127 -36.3535     128 -35.7319     129 -35.7254     130 -35.7685
 
 
 
 E-fermi :   2.2040     XC(G=0):  -9.9360     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4948      2.00000
      2     -36.4939      2.00000
      3     -36.4939      2.00000
      4     -36.2369      2.00000
      5     -36.1576      2.00000
      6     -36.1227      2.00000
      7     -36.0196      2.00000
      8     -35.9652      2.00000
      9     -35.9347      2.00000
     10     -35.8989      2.00000
     11     -35.8718      2.00000
     12     -35.8653      2.00000
     13     -35.8344      2.00000
     14     -35.7897      2.00000
     15     -35.7846      2.00000
     16     -35.7822      2.00000
     17     -35.7822      2.00000
     18     -35.7795      2.00000
     19     -35.7302      2.00000
     20     -35.7274      2.00000
     21     -35.7274      2.00000
     22     -35.6118      2.00000
     23     -35.6091      2.00000
     24     -35.6091      2.00000
     25     -35.6019      2.00000
     26     -35.5991      2.00000
     27     -35.5991      2.00000
     28     -35.5567      2.00000
     29     -35.5541      2.00000
     30     -35.5541      2.00000
     31     -18.6533      2.00000
     32     -18.6217      2.00000
     33     -18.6217      2.00000
     34     -18.3419      2.00000
     35     -18.3019      2.00000
     36     -18.3019      2.00000
     37     -18.2882      2.00000
     38     -18.2273      2.00000
     39     -18.2273      2.00000
     40     -18.1658      2.00000
     41     -18.1397      2.00000
     42     -18.1133      2.00000
     43     -18.1133      2.00000
     44     -18.0823      2.00000
     45     -18.0823      2.00000
     46     -18.0559      2.00000
     47     -17.9734      2.00000
     48     -17.9734      2.00000
     49     -17.8141      2.00000
     50     -17.8141      2.00000
     51     -17.8058      2.00000
     52     -17.6884      2.00000
     53     -17.6047      2.00000
     54     -17.5442      2.00000
     55     -17.5441      2.00000
     56     -17.5441      2.00000
     57     -17.4549      2.00000
     58     -17.4546      2.00000
     59     -17.4546      2.00000
     60     -17.3643      2.00000
     61     -17.3470      2.00000
     62     -17.3470      2.00000
     63     -17.3157      2.00000
     64     -17.3157      2.00000
     65     -17.2232      2.00000
     66     -17.2142      2.00000
     67     -17.1893      2.00000
     68     -17.1750      2.00000
     69     -17.1750      2.00000
     70     -17.1532      2.00000
     71     -17.1402      2.00000
     72     -17.1402      2.00000
     73     -17.1074      2.00000
     74     -17.1044      2.00000
     75     -17.1044      2.00000
     76     -17.0956      2.00000
     77     -17.0848      2.00000
     78     -17.0848      2.00000
     79     -17.0513      2.00000
     80     -17.0352      2.00000
     81     -17.0352      2.00000
     82     -17.0307      2.00000
     83     -17.0226      2.00000
     84     -17.0226      2.00000
     85     -16.9937      2.00000
     86     -16.9937      2.00000
     87     -16.9900      2.00000
     88     -16.9790      2.00000
     89     -16.9790      2.00000
     90     -16.9746      2.00000
     91     -16.9462      2.00000
     92     -16.9434      2.00000
     93     -16.9434      2.00000
     94     -16.9321      2.00000
     95     -16.9115      2.00000
     96     -16.9115      2.00000
     97     -16.8956      2.00000
     98     -16.8956      2.00000
     99     -16.8788      2.00000
    100     -16.8610      2.00000
    101     -16.8595      2.00000
    102     -16.8595      2.00000
    103     -16.8486      2.00000
    104     -16.8486      2.00000
    105     -16.8435      2.00000
    106     -16.8273      2.00000
    107     -16.8273      2.00000
    108     -16.8019      2.00000
    109     -16.7793      2.00000
    110     -16.7709      2.00000
    111     -16.7709      2.00000
    112     -16.7651      2.00000
    113     -16.7495      2.00000
    114     -16.7495      2.00000
    115     -16.7350      2.00000
    116     -16.7350      2.00000
    117     -16.7329      2.00000
    118     -16.7131      2.00000
    119     -16.7131      2.00000
    120     -16.6955      2.00000
    121     -16.6955      2.00000
    122     -16.6723      2.00000
    123     -16.6723      2.00000
    124     -16.6691      2.00000
    125     -16.6496      2.00000
    126     -16.6496      2.00000
    127     -16.6373      2.00000
    128     -16.6324      2.00000
    129     -16.6324      2.00000
    130     -16.6103      2.00000
    131     -16.5473      2.00000
    132     -16.5473      2.00000
    133     -16.5323      2.00000
    134     -16.5090      2.00000
    135     -16.5090      2.00000
    136     -16.4999      2.00000
    137     -16.4501      2.00000
    138     -16.4501      2.00000
    139     -15.7331      2.00000
    140     -15.7095      2.00000
    141     -15.7095      2.00000
    142     -15.6359      2.00000
    143     -15.6359      2.00000
    144     -15.6098      2.00000
    145     -15.4477      2.00000
    146     -15.4374      2.00000
    147     -15.4374      2.00000
    148     -15.3909      2.00000
    149     -15.3680      2.00000
    150     -15.3549      2.00000
    151     -15.3549      2.00000
    152     -15.3253      2.00000
    153     -15.3253      2.00000
    154     -15.3210      2.00000
    155     -15.3087      2.00000
    156     -15.3087      2.00000
    157     -15.2479      2.00000
    158     -15.2479      2.00000
    159     -15.2443      2.00000
    160     -15.2321      2.00000
    161     -15.2321      2.00000
    162     -15.2134      2.00000
    163     -15.2081      2.00000
    164     -15.2081      2.00000
    165     -15.2048      2.00000
    166     -15.1844      2.00000
    167     -15.1844      2.00000
    168     -15.1785      2.00000
    169     -15.1480      2.00000
    170     -15.1480      2.00000
    171     -15.1219      2.00000
    172     -15.1219      2.00000
    173     -15.1215      2.00000
    174     -15.0911      2.00000
    175     -15.0482      2.00000
    176     -15.0482      2.00000
    177     -15.0432      2.00000
    178     -15.0245      2.00000
    179     -15.0120      2.00000
    180     -15.0120      2.00000
    181     -15.0016      2.00000
    182     -15.0013      2.00000
    183     -15.0013      2.00000
    184     -14.9728      2.00000
    185     -14.9370      2.00000
    186     -14.9370      2.00000
    187     -14.9258      2.00000
    188     -14.9217      2.00000
    189     -14.9217      2.00000
    190     -14.8979      2.00000
    191     -14.8514      2.00000
    192     -14.8514      2.00000
    193     -14.8381      2.00000
    194     -14.6829      2.00000
    195     -14.6521      2.00000
    196     -14.6046      2.00000
    197     -14.5475      2.00000
    198      -5.5127      2.00000
    199      -5.2578      2.00000
    200      -5.2578      2.00000
    201      -5.1678      2.00000
    202      -5.1493      2.00000
    203      -4.9823      2.00000
    204      -4.9709      2.00000
    205      -4.9709      2.00000
    206      -4.9226      2.00000
    207      -4.9226      2.00000
    208      -4.8666      2.00000
    209      -4.8006      2.00000
    210      -4.8006      2.00000
    211      -4.7383      2.00000
    212      -4.7383      2.00000
    213      -4.7285      2.00000
    214      -4.6843      2.00000
    215      -4.6843      2.00000
    216      -3.3638      2.00000
    217      -3.3638      2.00000
    218      -3.3258      2.00000
    219      -3.1663      2.00000
    220      -3.0868      2.00000
    221      -3.0868      2.00000
    222      -3.0554      2.00000
    223      -3.0554      2.00000
    224      -3.0521      2.00000
    225      -3.0079      2.00000
    226      -2.9908      2.00000
    227      -2.9396      2.00000
    228      -2.9396      2.00000
    229      -2.9395      2.00000
    230      -2.9044      2.00000
    231      -2.9044      2.00000
    232      -2.8834      2.00000
    233      -2.8562      2.00000
    234      -2.8562      2.00000
    235      -2.8461      2.00000
    236      -2.8422      2.00000
    237      -2.8422      2.00000
    238      -2.8213      2.00000
    239      -2.8213      2.00000
    240      -2.7730      2.00000
    241      -2.7324      2.00000
    242      -2.7174      2.00000
    243      -2.6979      2.00000
    244      -2.6708      2.00000
    245      -2.6708      2.00000
    246      -2.6341      2.00000
    247      -2.6341      2.00000
    248      -2.6233      2.00000
    249      -2.5794      2.00000
    250      -2.5587      2.00000
    251      -2.5587      2.00000
    252      -2.5397      2.00000
    253      -2.5304      2.00000
    254      -2.5304      2.00000
    255      -2.5240      2.00000
    256      -2.4914      2.00000
    257      -2.4914      2.00000
    258      -2.4261      2.00000
    259      -2.4261      2.00000
    260      -2.4210      2.00000
    261      -2.4017      2.00000
    262      -2.4017      2.00000
    263      -2.3952      2.00000
    264      -2.3711      2.00000
    265      -2.3519      2.00000
    266      -2.3519      2.00000
    267      -2.2818      2.00000
    268      -2.2818      2.00000
    269      -2.2527      2.00000
    270      -2.2527      2.00000
    271      -2.2385      2.00000
    272      -2.1681      2.00000
    273      -1.9737      2.00000
    274      -1.6988      2.00000
    275      -1.4417      2.00000
    276      -1.2845      2.00000
    277      -1.1056      2.00000
    278      -1.1056      2.00000
    279      -1.0541      2.00000
    280      -1.0174      2.00000
    281      -0.9345      2.00000
    282      -0.9208      2.00000
    283      -0.9001      2.00000
    284      -0.8952      2.00000
    285      -0.8952      2.00000
    286      -0.8449      2.00000
    287      -0.7980      2.00000
    288      -0.7980      2.00000
    289      -0.7321      2.00000
    290      -0.7179      2.00000
    291      -0.7179      2.00000
    292      -0.6878      2.00000
    293      -0.6878      2.00000
    294      -0.6774      2.00000
    295      -0.6651      2.00000
    296      -0.6651      2.00000
    297      -0.6251      2.00000
    298      -0.6251      2.00000
    299      -0.5872      2.00000
    300      -0.5741      2.00000
    301      -0.5337      2.00000
    302      -0.5337      2.00000
    303      -0.4909      2.00000
    304      -0.4909      2.00000
    305      -0.4620      2.00000
    306      -0.4448      2.00000
    307      -0.4413      2.00000
    308      -0.4411      2.00000
    309      -0.4411      2.00000
    310      -0.4284      2.00000
    311      -0.4153      2.00000
    312      -0.4153      2.00000
    313      -0.3623      2.00000
    314      -0.3623      2.00000
    315      -0.3398      2.00000
    316      -0.3398      2.00000
    317      -0.3083      2.00000
    318      -0.3083      2.00000
    319      -0.2946      2.00000
    320      -0.2946      2.00000
    321      -0.2406      2.00000
    322      -0.2406      2.00000
    323      -0.1916      2.00000
    324      -0.1916      2.00000
    325      -0.1705      2.00000
    326      -0.1705      2.00000
    327      -0.1299      2.00000
    328      -0.0930      2.00000
    329      -0.0805      2.00000
    330      -0.0805      2.00000
    331      -0.0592      2.00000
    332      -0.0591      2.00000
    333      -0.0486      2.00000
    334      -0.0245      2.00000
    335       0.0836      2.00000
    336       0.0836      2.00000
    337       0.1020      2.00000
    338       0.1045      2.00000
    339       0.1045      2.00000
    340       0.1103      2.00000
    341       0.1568      2.00000
    342       0.1765      2.00000
    343       0.1839      2.00000
    344       0.1839      2.00000
    345       0.2195      2.00000
    346       0.2195      2.00000
    347       0.2250      2.00000
    348       0.2282      2.00000
    349       0.2282      2.00000
    350       0.2502      2.00000
    351       0.2965      2.00000
    352       0.2965      2.00000
    353       0.3381      2.00000
    354       0.3431      2.00000
    355       0.3431      2.00000
    356       0.3615      2.00000
    357       0.3759      2.00000
    358       0.3759      2.00000
    359       0.4699      2.00000
    360       0.4699      2.00000
    361       0.4849      2.00000
    362       0.5687      2.00000
    363       0.5687      2.00000
    364       0.7074      2.00000
    365       0.8010      2.00000
    366       0.8300      2.00000
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    368       0.8929      2.00000
    369       0.8929      2.00000
    370       0.9640      2.00000
    371       0.9640      2.00000
    372       1.0073      2.00000
    373       1.0333      2.00000
    374       1.0333      2.00000
    375       1.0405      2.00000
    376       1.0405      2.00000
    377       1.0749      2.00000
    378       1.0749      2.00000
    379       1.1066      2.00000
    380       1.1066      2.00000
    381       1.1292      2.00000
    382       1.1491      2.00000
    383       1.1491      2.00000
    384       1.1703      2.00000
    385       1.2270      2.00000
    386       1.2270      2.00000
    387       1.2443      2.00000
    388       1.2534      2.00000
    389       1.2549      2.00000
    390       1.2549      2.00000
    391       1.2845      2.00000
    392       1.3090      2.00000
    393       1.3454      2.00000
    394       1.3454      2.00000
    395       1.3832      2.00000
    396       1.3832      2.00000
    397       1.4012      2.00000
    398       1.4019      2.00000
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    400       1.4300      2.00000
    401       1.4300      2.00000
    402       1.4318      2.00000
    403       1.4361      2.00000
    404       1.5124      2.00000
    405       1.5140      2.00000
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    429       5.4431      0.00000
    430       7.3469      0.00000
    431       7.4065      0.00000
    432       7.9501      0.00000
    433       7.9501      0.00000
    434       8.0019      0.00000
    435       8.0156      0.00000
    436       8.1153      0.00000
    437       8.4738      0.00000
    438       8.5081      0.00000
    439       8.5081      0.00000
    440       8.5178      0.00000
    441       8.5355      0.00000
    442       8.5397      0.00000
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    444       8.6205      0.00000
    445       8.6448      0.00000
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    451       8.6982      0.00000
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    454       8.8023      0.00000
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    456       8.8663      0.00000
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    458       8.8715      0.00000
    459       8.9274      0.00000
    460       8.9331      0.00000
    461       8.9411      0.00000
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    463       8.9840      0.00000
    464       8.9840      0.00000
    465       8.9927      0.00000
    466       9.0980      0.00000
    467       9.1115      0.00000
    468       9.1118      0.00000
    469       9.1496      0.00000
    470       9.1498      0.00000
    471       9.1952      0.00000
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    473       9.2183      0.00000
    474       9.2186      0.00000
    475       9.2281      0.00000
    476       9.2666      0.00000
    477       9.2671      0.00000
    478       9.2752      0.00000
    479       9.2945      0.00000
    480       9.2964      0.00000
    481       9.3154      0.00000
    482       9.3165      0.00000
    483       9.3867      0.00000
    484       9.3891      0.00000
    485       9.4059      0.00000
    486       9.4257      0.00000
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    488       9.4314      0.00000
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    492       9.4943      0.00000
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    495       9.5273      0.00000
    496       9.5507      0.00000
    497       9.5614      0.00000
    498       9.5810      0.00000
    499       9.5979      0.00000
    500       9.6062      0.00000
    501       9.6139      0.00000
    502       9.6325      0.00000
    503       9.6434      0.00000
    504       9.6620      0.00000
    505       9.6678      0.00000
    506       9.6798      0.00000
    507       9.6843      0.00000
    508       9.7063      0.00000
    509       9.7383      0.00000
    510       9.7666      0.00000
    511       9.7994      0.00000
    512       9.8148      0.00000
    513       9.8333      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -36.4940      2.00000
      3     -36.4939      2.00000
      4     -36.2369      2.00000
      5     -36.1576      2.00000
      6     -36.1227      2.00000
      7     -36.0196      2.00000
      8     -35.9652      2.00000
      9     -35.9347      2.00000
     10     -35.8989      2.00000
     11     -35.8718      2.00000
     12     -35.8653      2.00000
     13     -35.8344      2.00000
     14     -35.7897      2.00000
     15     -35.7847      2.00000
     16     -35.7822      2.00000
     17     -35.7822      2.00000
     18     -35.7795      2.00000
     19     -35.7303      2.00000
     20     -35.7274      2.00000
     21     -35.7274      2.00000
     22     -35.6118      2.00000
     23     -35.6091      2.00000
     24     -35.6091      2.00000
     25     -35.6019      2.00000
     26     -35.5991      2.00000
     27     -35.5991      2.00000
     28     -35.5568      2.00000
     29     -35.5541      2.00000
     30     -35.5541      2.00000
     31     -18.7030      2.00000
     32     -18.6115      2.00000
     33     -18.5633      2.00000
     34     -18.3677      2.00000
     35     -18.3162      2.00000
     36     -18.3050      2.00000
     37     -18.2650      2.00000
     38     -18.2375      2.00000
     39     -18.2013      2.00000
     40     -18.1796      2.00000
     41     -18.1619      2.00000
     42     -18.1268      2.00000
     43     -18.1038      2.00000
     44     -18.0887      2.00000
     45     -18.0773      2.00000
     46     -18.0469      2.00000
     47     -18.0048      2.00000
     48     -17.9407      2.00000
     49     -17.8572      2.00000
     50     -17.8308      2.00000
     51     -17.7859      2.00000
     52     -17.6070      2.00000
     53     -17.5799      2.00000
     54     -17.5751      2.00000
     55     -17.5458      2.00000
     56     -17.5279      2.00000
     57     -17.4633      2.00000
     58     -17.4341      2.00000
     59     -17.3756      2.00000
     60     -17.3695      2.00000
     61     -17.3562      2.00000
     62     -17.3410      2.00000
     63     -17.3091      2.00000
     64     -17.2772      2.00000
     65     -17.2540      2.00000
     66     -17.2362      2.00000
     67     -17.2286      2.00000
     68     -17.2130      2.00000
     69     -17.1719      2.00000
     70     -17.1615      2.00000
     71     -17.1394      2.00000
     72     -17.1298      2.00000
     73     -17.1168      2.00000
     74     -17.1141      2.00000
     75     -17.1080      2.00000
     76     -17.0924      2.00000
     77     -17.0868      2.00000
     78     -17.0803      2.00000
     79     -17.0677      2.00000
     80     -17.0557      2.00000
     81     -17.0458      2.00000
     82     -17.0307      2.00000
     83     -17.0218      2.00000
     84     -17.0199      2.00000
     85     -17.0081      2.00000
     86     -16.9973      2.00000
     87     -16.9884      2.00000
     88     -16.9837      2.00000
     89     -16.9798      2.00000
     90     -16.9661      2.00000
     91     -16.9542      2.00000
     92     -16.9391      2.00000
     93     -16.9333      2.00000
     94     -16.9236      2.00000
     95     -16.9179      2.00000
     96     -16.9130      2.00000
     97     -16.8985      2.00000
     98     -16.8911      2.00000
     99     -16.8765      2.00000
    100     -16.8618      2.00000
    101     -16.8550      2.00000
    102     -16.8422      2.00000
    103     -16.8391      2.00000
    104     -16.8359      2.00000
    105     -16.8282      2.00000
    106     -16.8267      2.00000
    107     -16.8182      2.00000
    108     -16.8039      2.00000
    109     -16.7987      2.00000
    110     -16.7867      2.00000
    111     -16.7788      2.00000
    112     -16.7722      2.00000
    113     -16.7687      2.00000
    114     -16.7574      2.00000
    115     -16.7393      2.00000
    116     -16.7311      2.00000
    117     -16.7236      2.00000
    118     -16.7106      2.00000
    119     -16.7042      2.00000
    120     -16.6970      2.00000
    121     -16.6859      2.00000
    122     -16.6819      2.00000
    123     -16.6628      2.00000
    124     -16.6599      2.00000
    125     -16.6537      2.00000
    126     -16.6496      2.00000
    127     -16.6423      2.00000
    128     -16.6352      2.00000
    129     -16.6173      2.00000
    130     -16.6113      2.00000
    131     -16.5730      2.00000
    132     -16.5545      2.00000
    133     -16.5167      2.00000
    134     -16.5129      2.00000
    135     -16.4953      2.00000
    136     -16.4862      2.00000
    137     -16.4688      2.00000
    138     -16.4482      2.00000
    139     -15.7366      2.00000
    140     -15.7138      2.00000
    141     -15.6755      2.00000
    142     -15.6352      2.00000
    143     -15.6218      2.00000
    144     -15.6015      2.00000
    145     -15.4882      2.00000
    146     -15.4507      2.00000
    147     -15.4421      2.00000
    148     -15.3913      2.00000
    149     -15.3727      2.00000
    150     -15.3583      2.00000
    151     -15.3516      2.00000
    152     -15.3436      2.00000
    153     -15.3359      2.00000
    154     -15.3162      2.00000
    155     -15.2958      2.00000
    156     -15.2847      2.00000
    157     -15.2696      2.00000
    158     -15.2538      2.00000
    159     -15.2492      2.00000
    160     -15.2450      2.00000
    161     -15.2330      2.00000
    162     -15.2314      2.00000
    163     -15.2124      2.00000
    164     -15.2077      2.00000
    165     -15.1885      2.00000
    166     -15.1851      2.00000
    167     -15.1813      2.00000
    168     -15.1587      2.00000
    169     -15.1549      2.00000
    170     -15.1506      2.00000
    171     -15.1408      2.00000
    172     -15.1169      2.00000
    173     -15.1104      2.00000
    174     -15.0901      2.00000
    175     -15.0784      2.00000
    176     -15.0673      2.00000
    177     -15.0482      2.00000
    178     -15.0352      2.00000
    179     -15.0181      2.00000
    180     -15.0031      2.00000
    181     -14.9875      2.00000
    182     -14.9796      2.00000
    183     -14.9728      2.00000
    184     -14.9662      2.00000
    185     -14.9588      2.00000
    186     -14.9396      2.00000
    187     -14.9263      2.00000
    188     -14.9213      2.00000
    189     -14.9081      2.00000
    190     -14.8815      2.00000
    191     -14.8618      2.00000
    192     -14.8480      2.00000
    193     -14.8176      2.00000
    194     -14.6677      2.00000
    195     -14.6391      2.00000
    196     -14.5956      2.00000
    197     -14.5544      2.00000
    198      -5.4199      2.00000
    199      -5.3242      2.00000
    200      -5.2671      2.00000
    201      -5.0977      2.00000
    202      -5.0753      2.00000
    203      -5.0005      2.00000
    204      -4.9822      2.00000
    205      -4.9763      2.00000
    206      -4.9433      2.00000
    207      -4.9336      2.00000
    208      -4.8573      2.00000
    209      -4.8459      2.00000
    210      -4.8162      2.00000
    211      -4.7691      2.00000
    212      -4.7564      2.00000
    213      -4.7204      2.00000
    214      -4.6948      2.00000
    215      -4.6241      2.00000
    216      -3.5929      2.00000
    217      -3.3912      2.00000
    218      -3.2999      2.00000
    219      -3.2373      2.00000
    220      -3.1525      2.00000
    221      -3.1324      2.00000
    222      -3.1237      2.00000
    223      -3.0781      2.00000
    224      -3.0667      2.00000
    225      -3.0569      2.00000
    226      -3.0295      2.00000
    227      -3.0099      2.00000
    228      -2.9882      2.00000
    229      -2.9749      2.00000
    230      -2.9543      2.00000
    231      -2.9014      2.00000
    232      -2.8998      2.00000
    233      -2.8801      2.00000
    234      -2.8472      2.00000
    235      -2.8137      2.00000
    236      -2.8099      2.00000
    237      -2.7985      2.00000
    238      -2.7826      2.00000
    239      -2.7551      2.00000
    240      -2.7501      2.00000
    241      -2.7386      2.00000
    242      -2.7294      2.00000
    243      -2.7092      2.00000
    244      -2.7025      2.00000
    245      -2.6802      2.00000
    246      -2.6598      2.00000
    247      -2.6359      2.00000
    248      -2.6266      2.00000
    249      -2.6013      2.00000
    250      -2.5864      2.00000
    251      -2.5749      2.00000
    252      -2.5641      2.00000
    253      -2.5491      2.00000
    254      -2.5168      2.00000
    255      -2.5022      2.00000
    256      -2.4595      2.00000
    257      -2.4289      2.00000
    258      -2.4216      2.00000
    259      -2.3989      2.00000
    260      -2.3903      2.00000
    261      -2.3807      2.00000
    262      -2.3685      2.00000
    263      -2.3418      2.00000
    264      -2.3309      2.00000
    265      -2.2959      2.00000
    266      -2.2756      2.00000
    267      -2.2538      2.00000
    268      -2.2419      2.00000
    269      -2.2121      2.00000
    270      -2.1844      2.00000
    271      -2.1622      2.00000
    272      -2.1094      2.00000
    273      -1.9790      2.00000
    274      -1.6917      2.00000
    275      -1.2966      2.00000
    276      -1.2298      2.00000
    277      -1.0948      2.00000
    278      -1.0732      2.00000
    279      -1.0400      2.00000
    280      -0.9850      2.00000
    281      -0.9666      2.00000
    282      -0.9090      2.00000
    283      -0.8837      2.00000
    284      -0.8624      2.00000
    285      -0.8411      2.00000
    286      -0.8313      2.00000
    287      -0.7743      2.00000
    288      -0.7623      2.00000
    289      -0.7413      2.00000
    290      -0.7295      2.00000
    291      -0.7217      2.00000
    292      -0.7048      2.00000
    293      -0.7003      2.00000
    294      -0.6737      2.00000
    295      -0.6622      2.00000
    296      -0.6497      2.00000
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    300      -0.5576      2.00000
    301      -0.5510      2.00000
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    304      -0.5010      2.00000
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    306      -0.4672      2.00000
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    309      -0.4036      2.00000
    310      -0.3937      2.00000
    311      -0.3845      2.00000
    312      -0.3711      2.00000
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    314      -0.3483      2.00000
    315      -0.3466      2.00000
    316      -0.3324      2.00000
    317      -0.3108      2.00000
    318      -0.2934      2.00000
    319      -0.2785      2.00000
    320      -0.2686      2.00000
    321      -0.2619      2.00000
    322      -0.2554      2.00000
    323      -0.2353      2.00000
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    325      -0.1974      2.00000
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    327      -0.1706      2.00000
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    329      -0.1438      2.00000
    330      -0.1108      2.00000
    331      -0.0853      2.00000
    332      -0.0510      2.00000
    333      -0.0292      2.00000
    334      -0.0170      2.00000
    335      -0.0095      2.00000
    336      -0.0044      2.00000
    337       0.0155      2.00000
    338       0.0523      2.00000
    339       0.0653      2.00000
    340       0.1048      2.00000
    341       0.1207      2.00000
    342       0.1409      2.00000
    343       0.1599      2.00000
    344       0.1793      2.00000
    345       0.1860      2.00000
    346       0.2010      2.00000
    347       0.2120      2.00000
    348       0.2393      2.00000
    349       0.2647      2.00000
    350       0.2671      2.00000
    351       0.2811      2.00000
    352       0.3264      2.00000
    353       0.3738      2.00000
    354       0.3806      2.00000
    355       0.3873      2.00000
    356       0.4095      2.00000
    357       0.4153      2.00000
    358       0.4780      2.00000
    359       0.4938      2.00000
    360       0.5016      2.00000
    361       0.5734      2.00000
    362       0.5943      2.00000
    363       0.6199      2.00000
    364       0.6345      2.00000
    365       0.7113      2.00000
    366       0.7795      2.00000
    367       0.8288      2.00000
    368       0.8892      2.00000
    369       0.9273      2.00000
    370       0.9467      2.00000
    371       0.9724      2.00000
    372       1.0028      2.00000
    373       1.0248      2.00000
    374       1.0415      2.00000
    375       1.0453      2.00000
    376       1.0659      2.00000
    377       1.0793      2.00000
    378       1.1160      2.00000
    379       1.1218      2.00000
    380       1.1378      2.00000
    381       1.1844      2.00000
    382       1.1960      2.00000
    383       1.2142      2.00000
    384       1.2166      2.00000
    385       1.2221      2.00000
    386       1.2411      2.00000
    387       1.2467      2.00000
    388       1.2652      2.00000
    389       1.2717      2.00000
    390       1.2838      2.00000
    391       1.3035      2.00000
    392       1.3159      2.00000
    393       1.3284      2.00000
    394       1.3434      2.00000
    395       1.3563      2.00000
    396       1.3641      2.00000
    397       1.3682      2.00000
    398       1.3959      2.00000
    399       1.4039      2.00000
    400       1.4162      2.00000
    401       1.4198      2.00000
    402       1.4319      2.00000
    403       1.4490      2.00000
    404       1.4748      2.00000
    405       1.4769      2.00000
    406       1.4934      2.00000
    407       1.5071      2.00000
    408       1.5208      2.00000
    409       1.5256      2.00000
    410       1.5529      2.00000
    411       1.5655      2.00000
    412       1.5855      2.00000
    413       1.6005      2.00000
    414       1.6237      2.00000
    415       1.6366      2.00000
    416       1.6460      2.00000
    417       1.6732      2.00000
    418       1.6781      2.00000
    419       1.6924      2.00000
    420       1.7109      2.00000
    421       1.7344      2.00000
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    428       1.9475      2.00000
    429       5.6053      0.00000
    430       7.5736      0.00000
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    432       7.8412      0.00000
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    434       8.0859      0.00000
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    436       8.2600      0.00000
    437       8.2931      0.00000
    438       8.3940      0.00000
    439       8.4254      0.00000
    440       8.4719      0.00000
    441       8.4842      0.00000
    442       8.5129      0.00000
    443       8.5665      0.00000
    444       8.5860      0.00000
    445       8.6302      0.00000
    446       8.6375      0.00000
    447       8.6568      0.00000
    448       8.6838      0.00000
    449       8.6947      0.00000
    450       8.7322      0.00000
    451       8.7607      0.00000
    452       8.7876      0.00000
    453       8.8204      0.00000
    454       8.8401      0.00000
    455       8.8495      0.00000
    456       8.8679      0.00000
    457       8.8887      0.00000
    458       8.9063      0.00000
    459       8.9388      0.00000
    460       8.9641      0.00000
    461       8.9699      0.00000
    462       8.9813      0.00000
    463       9.0332      0.00000
    464       9.0399      0.00000
    465       9.0674      0.00000
    466       9.0865      0.00000
    467       9.1010      0.00000
    468       9.1136      0.00000
    469       9.1427      0.00000
    470       9.1457      0.00000
    471       9.1644      0.00000
    472       9.1816      0.00000
    473       9.1874      0.00000
    474       9.2017      0.00000
    475       9.2194      0.00000
    476       9.2310      0.00000
    477       9.2560      0.00000
    478       9.2658      0.00000
    479       9.2904      0.00000
    480       9.3035      0.00000
    481       9.3052      0.00000
    482       9.3070      0.00000
    483       9.3210      0.00000
    484       9.3481      0.00000
    485       9.3651      0.00000
    486       9.3857      0.00000
    487       9.3941      0.00000
    488       9.4027      0.00000
    489       9.4113      0.00000
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    491       9.4507      0.00000
    492       9.4666      0.00000
    493       9.4747      0.00000
    494       9.4923      0.00000
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    496       9.5131      0.00000
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    500       9.5673      0.00000
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    510       9.7240      0.00000
    511       9.7506      0.00000
    512       9.7806      0.00000
    513       9.8009      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4947      2.00000
      2     -36.4940      2.00000
      3     -36.4939      2.00000
      4     -36.2369      2.00000
      5     -36.1576      2.00000
      6     -36.1227      2.00000
      7     -36.0196      2.00000
      8     -35.9652      2.00000
      9     -35.9347      2.00000
     10     -35.8989      2.00000
     11     -35.8718      2.00000
     12     -35.8653      2.00000
     13     -35.8344      2.00000
     14     -35.7897      2.00000
     15     -35.7847      2.00000
     16     -35.7822      2.00000
     17     -35.7822      2.00000
     18     -35.7795      2.00000
     19     -35.7303      2.00000
     20     -35.7274      2.00000
     21     -35.7274      2.00000
     22     -35.6118      2.00000
     23     -35.6091      2.00000
     24     -35.6091      2.00000
     25     -35.6019      2.00000
     26     -35.5991      2.00000
     27     -35.5991      2.00000
     28     -35.5568      2.00000
     29     -35.5541      2.00000
     30     -35.5541      2.00000
     31     -18.7030      2.00000
     32     -18.6115      2.00000
     33     -18.5633      2.00000
     34     -18.3677      2.00000
     35     -18.3162      2.00000
     36     -18.3050      2.00000
     37     -18.2650      2.00000
     38     -18.2375      2.00000
     39     -18.2013      2.00000
     40     -18.1796      2.00000
     41     -18.1619      2.00000
     42     -18.1268      2.00000
     43     -18.1038      2.00000
     44     -18.0887      2.00000
     45     -18.0774      2.00000
     46     -18.0469      2.00000
     47     -18.0048      2.00000
     48     -17.9407      2.00000
     49     -17.8572      2.00000
     50     -17.8308      2.00000
     51     -17.7859      2.00000
     52     -17.6070      2.00000
     53     -17.5799      2.00000
     54     -17.5751      2.00000
     55     -17.5458      2.00000
     56     -17.5279      2.00000
     57     -17.4633      2.00000
     58     -17.4341      2.00000
     59     -17.3756      2.00000
     60     -17.3695      2.00000
     61     -17.3562      2.00000
     62     -17.3410      2.00000
     63     -17.3091      2.00000
     64     -17.2772      2.00000
     65     -17.2540      2.00000
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    149     -15.3727      2.00000
    150     -15.3583      2.00000
    151     -15.3516      2.00000
    152     -15.3436      2.00000
    153     -15.3359      2.00000
    154     -15.3162      2.00000
    155     -15.2958      2.00000
    156     -15.2847      2.00000
    157     -15.2696      2.00000
    158     -15.2538      2.00000
    159     -15.2493      2.00000
    160     -15.2450      2.00000
    161     -15.2330      2.00000
    162     -15.2314      2.00000
    163     -15.2123      2.00000
    164     -15.2077      2.00000
    165     -15.1885      2.00000
    166     -15.1851      2.00000
    167     -15.1813      2.00000
    168     -15.1587      2.00000
    169     -15.1549      2.00000
    170     -15.1506      2.00000
    171     -15.1407      2.00000
    172     -15.1169      2.00000
    173     -15.1104      2.00000
    174     -15.0901      2.00000
    175     -15.0784      2.00000
    176     -15.0673      2.00000
    177     -15.0482      2.00000
    178     -15.0352      2.00000
    179     -15.0181      2.00000
    180     -15.0031      2.00000
    181     -14.9875      2.00000
    182     -14.9796      2.00000
    183     -14.9728      2.00000
    184     -14.9662      2.00000
    185     -14.9588      2.00000
    186     -14.9396      2.00000
    187     -14.9263      2.00000
    188     -14.9213      2.00000
    189     -14.9081      2.00000
    190     -14.8815      2.00000
    191     -14.8618      2.00000
    192     -14.8480      2.00000
    193     -14.8176      2.00000
    194     -14.6677      2.00000
    195     -14.6391      2.00000
    196     -14.5956      2.00000
    197     -14.5544      2.00000
    198      -5.4199      2.00000
    199      -5.3242      2.00000
    200      -5.2671      2.00000
    201      -5.0977      2.00000
    202      -5.0753      2.00000
    203      -5.0005      2.00000
    204      -4.9822      2.00000
    205      -4.9763      2.00000
    206      -4.9433      2.00000
    207      -4.9336      2.00000
    208      -4.8573      2.00000
    209      -4.8459      2.00000
    210      -4.8162      2.00000
    211      -4.7691      2.00000
    212      -4.7564      2.00000
    213      -4.7204      2.00000
    214      -4.6948      2.00000
    215      -4.6241      2.00000
    216      -3.5929      2.00000
    217      -3.3912      2.00000
    218      -3.2999      2.00000
    219      -3.2373      2.00000
    220      -3.1525      2.00000
    221      -3.1324      2.00000
    222      -3.1237      2.00000
    223      -3.0781      2.00000
    224      -3.0667      2.00000
    225      -3.0569      2.00000
    226      -3.0295      2.00000
    227      -3.0099      2.00000
    228      -2.9882      2.00000
    229      -2.9749      2.00000
    230      -2.9543      2.00000
    231      -2.9014      2.00000
    232      -2.8998      2.00000
    233      -2.8801      2.00000
    234      -2.8472      2.00000
    235      -2.8137      2.00000
    236      -2.8099      2.00000
    237      -2.7985      2.00000
    238      -2.7826      2.00000
    239      -2.7551      2.00000
    240      -2.7501      2.00000
    241      -2.7386      2.00000
    242      -2.7294      2.00000
    243      -2.7092      2.00000
    244      -2.7025      2.00000
    245      -2.6802      2.00000
    246      -2.6598      2.00000
    247      -2.6359      2.00000
    248      -2.6266      2.00000
    249      -2.6013      2.00000
    250      -2.5864      2.00000
    251      -2.5749      2.00000
    252      -2.5641      2.00000
    253      -2.5491      2.00000
    254      -2.5168      2.00000
    255      -2.5022      2.00000
    256      -2.4595      2.00000
    257      -2.4289      2.00000
    258      -2.4216      2.00000
    259      -2.3989      2.00000
    260      -2.3903      2.00000
    261      -2.3807      2.00000
    262      -2.3685      2.00000
    263      -2.3418      2.00000
    264      -2.3309      2.00000
    265      -2.2959      2.00000
    266      -2.2756      2.00000
    267      -2.2538      2.00000
    268      -2.2419      2.00000
    269      -2.2121      2.00000
    270      -2.1844      2.00000
    271      -2.1622      2.00000
    272      -2.1094      2.00000
    273      -1.9790      2.00000
    274      -1.6917      2.00000
    275      -1.2966      2.00000
    276      -1.2298      2.00000
    277      -1.0948      2.00000
    278      -1.0732      2.00000
    279      -1.0400      2.00000
    280      -0.9850      2.00000
    281      -0.9666      2.00000
    282      -0.9090      2.00000
    283      -0.8837      2.00000
    284      -0.8624      2.00000
    285      -0.8411      2.00000
    286      -0.8313      2.00000
    287      -0.7743      2.00000
    288      -0.7623      2.00000
    289      -0.7413      2.00000
    290      -0.7295      2.00000
    291      -0.7217      2.00000
    292      -0.7048      2.00000
    293      -0.7003      2.00000
    294      -0.6737      2.00000
    295      -0.6622      2.00000
    296      -0.6497      2.00000
    297      -0.6211      2.00000
    298      -0.6061      2.00000
    299      -0.5738      2.00000
    300      -0.5576      2.00000
    301      -0.5510      2.00000
    302      -0.5275      2.00000
    303      -0.5101      2.00000
    304      -0.5010      2.00000
    305      -0.4849      2.00000
    306      -0.4672      2.00000
    307      -0.4528      2.00000
    308      -0.4242      2.00000
    309      -0.4036      2.00000
    310      -0.3937      2.00000
    311      -0.3845      2.00000
    312      -0.3711      2.00000
    313      -0.3587      2.00000
    314      -0.3483      2.00000
    315      -0.3466      2.00000
    316      -0.3324      2.00000
    317      -0.3108      2.00000
    318      -0.2934      2.00000
    319      -0.2785      2.00000
    320      -0.2686      2.00000
    321      -0.2619      2.00000
    322      -0.2554      2.00000
    323      -0.2353      2.00000
    324      -0.2297      2.00000
    325      -0.1974      2.00000
    326      -0.1862      2.00000
    327      -0.1706      2.00000
    328      -0.1607      2.00000
    329      -0.1438      2.00000
    330      -0.1108      2.00000
    331      -0.0853      2.00000
    332      -0.0510      2.00000
    333      -0.0292      2.00000
    334      -0.0170      2.00000
    335      -0.0095      2.00000
    336      -0.0044      2.00000
    337       0.0155      2.00000
    338       0.0523      2.00000
    339       0.0653      2.00000
    340       0.1048      2.00000
    341       0.1207      2.00000
    342       0.1409      2.00000
    343       0.1599      2.00000
    344       0.1793      2.00000
    345       0.1860      2.00000
    346       0.2010      2.00000
    347       0.2120      2.00000
    348       0.2393      2.00000
    349       0.2647      2.00000
    350       0.2671      2.00000
    351       0.2811      2.00000
    352       0.3264      2.00000
    353       0.3738      2.00000
    354       0.3806      2.00000
    355       0.3873      2.00000
    356       0.4095      2.00000
    357       0.4153      2.00000
    358       0.4780      2.00000
    359       0.4938      2.00000
    360       0.5016      2.00000
    361       0.5734      2.00000
    362       0.5943      2.00000
    363       0.6199      2.00000
    364       0.6345      2.00000
    365       0.7113      2.00000
    366       0.7795      2.00000
    367       0.8288      2.00000
    368       0.8892      2.00000
    369       0.9273      2.00000
    370       0.9467      2.00000
    371       0.9724      2.00000
    372       1.0028      2.00000
    373       1.0248      2.00000
    374       1.0415      2.00000
    375       1.0453      2.00000
    376       1.0659      2.00000
    377       1.0793      2.00000
    378       1.1160      2.00000
    379       1.1218      2.00000
    380       1.1378      2.00000
    381       1.1844      2.00000
    382       1.1960      2.00000
    383       1.2142      2.00000
    384       1.2166      2.00000
    385       1.2221      2.00000
    386       1.2411      2.00000
    387       1.2467      2.00000
    388       1.2652      2.00000
    389       1.2717      2.00000
    390       1.2838      2.00000
    391       1.3035      2.00000
    392       1.3159      2.00000
    393       1.3284      2.00000
    394       1.3434      2.00000
    395       1.3563      2.00000
    396       1.3641      2.00000
    397       1.3682      2.00000
    398       1.3959      2.00000
    399       1.4039      2.00000
    400       1.4162      2.00000
    401       1.4198      2.00000
    402       1.4319      2.00000
    403       1.4490      2.00000
    404       1.4748      2.00000
    405       1.4769      2.00000
    406       1.4934      2.00000
    407       1.5071      2.00000
    408       1.5208      2.00000
    409       1.5256      2.00000
    410       1.5529      2.00000
    411       1.5655      2.00000
    412       1.5855      2.00000
    413       1.6005      2.00000
    414       1.6237      2.00000
    415       1.6366      2.00000
    416       1.6460      2.00000
    417       1.6732      2.00000
    418       1.6781      2.00000
    419       1.6924      2.00000
    420       1.7109      2.00000
    421       1.7344      2.00000
    422       1.7539      2.00000
    423       1.7634      2.00000
    424       1.8105      2.00000
    425       1.8418      2.00000
    426       1.8926      2.00000
    427       1.9132      2.00000
    428       1.9475      2.00000
    429       5.6053      0.00000
    430       7.5736      0.00000
    431       7.6706      0.00000
    432       7.8412      0.00000
    433       7.9283      0.00000
    434       8.0859      0.00000
    435       8.1820      0.00000
    436       8.2600      0.00000
    437       8.2931      0.00000
    438       8.3940      0.00000
    439       8.4254      0.00000
    440       8.4719      0.00000
    441       8.4842      0.00000
    442       8.5129      0.00000
    443       8.5665      0.00000
    444       8.5860      0.00000
    445       8.6302      0.00000
    446       8.6375      0.00000
    447       8.6568      0.00000
    448       8.6838      0.00000
    449       8.6947      0.00000
    450       8.7322      0.00000
    451       8.7607      0.00000
    452       8.7876      0.00000
    453       8.8204      0.00000
    454       8.8402      0.00000
    455       8.8495      0.00000
    456       8.8680      0.00000
    457       8.8887      0.00000
    458       8.9063      0.00000
    459       8.9388      0.00000
    460       8.9641      0.00000
    461       8.9698      0.00000
    462       8.9813      0.00000
    463       9.0332      0.00000
    464       9.0398      0.00000
    465       9.0676      0.00000
    466       9.0865      0.00000
    467       9.1011      0.00000
    468       9.1136      0.00000
    469       9.1428      0.00000
    470       9.1457      0.00000
    471       9.1643      0.00000
    472       9.1815      0.00000
    473       9.1875      0.00000
    474       9.2016      0.00000
    475       9.2183      0.00000
    476       9.2308      0.00000
    477       9.2563      0.00000
    478       9.2655      0.00000
    479       9.2902      0.00000
    480       9.3032      0.00000
    481       9.3055      0.00000
    482       9.3066      0.00000
    483       9.3204      0.00000
    484       9.3478      0.00000
    485       9.3649      0.00000
    486       9.3836      0.00000
    487       9.3944      0.00000
    488       9.4032      0.00000
    489       9.4095      0.00000
    490       9.4197      0.00000
    491       9.4453      0.00000
    492       9.4661      0.00000
    493       9.4753      0.00000
    494       9.4938      0.00000
    495       9.4973      0.00000
    496       9.5143      0.00000
    497       9.5276      0.00000
    498       9.5352      0.00000
    499       9.5481      0.00000
    500       9.5622      0.00000
    501       9.5781      0.00000
    502       9.5874      0.00000
    503       9.6042      0.00000
    504       9.6250      0.00000
    505       9.6458      0.00000
    506       9.6500      0.00000
    507       9.6641      0.00000
    508       9.6796      0.00000
    509       9.7075      0.00000
    510       9.7305      0.00000
    511       9.7445      0.00000
    512       9.7677      0.00000
    513       9.8028      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
 12.350 -15.041   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.041  18.337  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.532   0.026   0.020  10.260  -0.034  -0.026
 -0.065   0.083   0.026  -8.611  -0.053  -0.034  10.365   0.071
 -0.043   0.054   0.020  -0.053  -8.563  -0.026   0.071  10.301
 -0.029   0.037  10.260  -0.034  -0.026 -12.186   0.046   0.036
  0.082  -0.105  -0.034  10.365   0.071   0.046 -12.327  -0.095
  0.054  -0.069  -0.026   0.071  10.301   0.036  -0.095 -12.241
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.086   0.248   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.081   0.232   0.153  -0.020   0.060   0.040
 -0.086  -0.081   2.211  -0.036  -0.043   0.263  -0.036  -0.030
  0.248   0.232  -0.036   2.379   0.112  -0.036   0.379   0.080
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.035  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.080   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16647.45742-16647.47380-15267.54225    -0.00720    -0.00166     0.00343
  Hartree  5667.61316  5667.60305  6433.11358    -0.00530    -0.00029     0.00078
  E(xc)   -4016.90335 -4016.90351 -4012.21083    -0.00012    -0.00000    -0.00000
  Local   -2151.12356 -2151.10020 -4234.06711     0.00982     0.00176    -0.00389
  n-local -2153.47081 -2153.47041 -2168.49880    -0.00012    -0.00010     0.00019
  augment  1156.37847  1156.38056  1158.70103     0.00234     0.00001    -0.00001
  Kinetic 14973.21301 14973.21216 14922.11423    -0.00054     0.00016    -0.00022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -51.77071   -51.77236   -48.41035    -0.00112    -0.00013     0.00027
  in kB     -50.62518   -50.62679   -47.33917    -0.00110    -0.00012     0.00027
  external pressure =      -49.53 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 0.389E+01 0.108E+03   -.111E+03 0.549E+01 -.134E+03   0.175E+02 -.937E+01 0.267E+02   0.179E-03 -.481E-04 0.217E-03
   0.966E+02 0.967E+01 0.776E+02   -.114E+03 -.493E+00 -.105E+03   0.176E+02 -.920E+01 0.278E+02   0.458E-03 -.235E-03 0.917E-03
   0.137E+03 0.877E+01 0.128E+03   -.155E+03 0.586E+00 -.154E+03   0.176E+02 -.922E+01 0.258E+02   0.406E-03 -.240E-03 0.463E-03
   -.903E+02 0.235E+01 -.120E+03   0.106E+03 -.131E+02 0.146E+03   -.161E+02 0.107E+02 -.268E+02   -.261E-03 -.902E-04 0.145E-03
   -.145E+03 -.204E+02 -.850E+02   0.162E+03 0.987E+01 0.113E+03   -.168E+02 0.106E+02 -.276E+02   0.210E-03 -.635E-04 0.153E-03
   -.870E+02 -.170E+01 -.903E+02   0.103E+03 -.895E+01 0.118E+03   -.164E+02 0.107E+02 -.276E+02   -.280E-03 0.113E-03 -.424E-03
   -.501E+02 0.790E+02 0.108E+03   0.507E+02 -.988E+02 -.134E+03   -.625E+00 0.198E+02 0.267E+02   -.443E-04 0.181E-03 0.215E-03
   -.567E+02 0.789E+02 0.776E+02   0.576E+02 -.987E+02 -.105E+03   -.848E+00 0.199E+02 0.278E+02   -.251E-04 0.516E-03 0.924E-03
   -.763E+02 0.115E+03 0.128E+03   0.771E+02 -.135E+03 -.154E+03   -.812E+00 0.199E+02 0.258E+02   0.627E-05 0.475E-03 0.464E-03
   0.431E+02 -.794E+02 -.120E+03   -.419E+02 0.987E+02 0.146E+03   -.121E+01 -.193E+02 -.268E+02   0.208E-03 -.179E-03 0.144E-03
   0.900E+02 -.115E+03 -.850E+02   -.894E+02 0.135E+03 0.113E+03   -.785E+00 -.199E+02 -.276E+02   -.491E-04 0.215E-03 0.155E-03
   0.450E+02 -.745E+02 -.903E+02   -.440E+02 0.941E+02 0.118E+03   -.102E+01 -.196E+02 -.276E+02   0.391E-04 -.295E-03 -.417E-03
   -.434E+02 -.829E+02 0.108E+03   0.602E+02 0.933E+02 -.134E+03   -.169E+02 -.105E+02 0.267E+02   -.131E-03 -.129E-03 0.217E-03
   -.399E+02 -.885E+02 0.776E+02   0.567E+02 0.992E+02 -.105E+03   -.168E+02 -.107E+02 0.278E+02   -.429E-03 -.277E-03 0.917E-03
   -.611E+02 -.123E+03 0.128E+03   0.781E+02 0.134E+03 -.154E+03   -.168E+02 -.106E+02 0.258E+02   -.415E-03 -.233E-03 0.463E-03
   0.472E+02 0.770E+02 -.120E+03   -.646E+02 -.856E+02 0.146E+03   0.173E+02 0.859E+01 -.268E+02   0.535E-04 0.271E-03 0.144E-03
   0.546E+02 0.136E+03 -.850E+02   -.723E+02 -.145E+03 0.113E+03   0.176E+02 0.926E+01 -.276E+02   -.159E-03 -.151E-03 0.153E-03
   0.420E+02 0.762E+02 -.903E+02   -.595E+02 -.851E+02 0.118E+03   0.174E+02 0.889E+01 -.276E+02   0.231E-03 0.182E-03 -.415E-03
   -.932E+02 -.607E+01 0.930E+02   0.111E+03 -.328E+01 -.120E+03   -.177E+02 0.937E+01 0.272E+02   -.325E-03 0.110E-03 0.487E-03
   -.145E+03 -.211E+02 0.732E+02   0.163E+03 0.117E+02 -.101E+03   -.181E+02 0.940E+01 0.270E+02   0.207E-03 -.544E-05 -.233E-03
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 -----------------------------------------------------------------------------------------------
   -.375E-03 0.305E-03 -.124E+03   -.601E-12 0.377E-12 -.270E-12   0.386E-03 -.292E-03 0.124E+03   0.106E-04 -.133E-04 0.430E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83736      0.67895      0.42476        -0.001883      0.009622      0.020474
      2.83051      0.68142      7.35197        -0.023739     -0.027015     -0.025277
      2.83844      0.66901     14.22873        -0.132680      0.132721     -0.154747
      1.86886      7.55014      6.39022         0.018780     -0.058575     -0.066300
      1.92158      7.55363     13.26731         0.122301      0.053297      0.247537
      1.87500      7.54776     20.19974         0.014146      0.013076      0.033963
      7.54550      2.11774      0.42477        -0.007386     -0.006449      0.020463
      7.54678      2.11057      7.35197         0.035259     -0.006882     -0.025045
      7.55357      2.12365     14.22873        -0.048592     -0.181261     -0.154709
     -2.69697      6.11582      6.39022         0.041334      0.045545     -0.066311
     -2.72635      6.15973     13.26731        -0.107297      0.079255      0.247515
     -2.69797      6.12232     20.19974        -0.018402      0.005729      0.033964
      3.94539      5.47572      0.42476         0.009275     -0.003177      0.020465
      3.95095      5.48041      7.35197        -0.011659      0.033969     -0.025050
      3.93624      5.47975     14.22873         0.181260      0.048554     -0.154715
      0.82811      2.87886      6.39022        -0.060110      0.013020     -0.066305
      0.80477      2.83146     13.26731        -0.015002     -0.132574      0.247516
      0.82298      2.87473     20.19974         0.004234     -0.018801      0.033969
      1.94181      7.59250      3.88828         0.015401      0.015979     -0.055125
      1.98525      7.59858     10.81910         0.162718      0.021474     -0.324157
      1.93541      7.59431     17.69680         0.018615     -0.044490      0.075608
      2.90436      0.72370      2.92822         0.000545      0.013826     -0.040829
      2.90212      0.71277      9.85486        -0.128059      0.128260      0.223791
      2.89856      0.72642     16.73493        -0.057209     -0.020565      0.023783
     -2.77013      6.15782      3.88829        -0.021547      0.005351     -0.055129
     -2.79712      6.19240     10.81910        -0.099958      0.130166     -0.324173
     -2.76850      6.15138     17.69680         0.029209      0.038359      0.075616
      7.47323      2.15340      2.92823        -0.012246     -0.006441     -0.040830
      7.48382      2.15692      9.85486        -0.047047     -0.175063      0.223894
      7.47378      2.14702     16.73494         0.046430     -0.039270      0.023781
      0.82832      2.79450      3.88829         0.006144     -0.021333     -0.055134
      0.81186      2.75384     10.81910        -0.062747     -0.151658     -0.324181
      0.83308      2.79914     17.69680        -0.047819      0.006123      0.075625
      3.95064      5.39531      2.92823         0.011703     -0.007385     -0.040828
      3.94229      5.40272      9.85486         0.175148      0.046778      0.223909
      3.95589      5.39898     16.73494         0.010802      0.059847      0.023792
     -0.84841      4.02934      1.67388         0.051445      0.032014     -0.007293
     -0.84571      4.03135      8.60372        -0.119138     -0.146402     -0.058661
     -0.84568      4.03165     15.47578        -0.139200     -0.169838      0.058588
      5.62449      4.24309      5.14017        -0.040430     -0.011924     -0.071261
      5.61984      4.24095     12.03863         0.054273     -0.023371      0.002651
      5.62414      4.24300     18.94215        -0.046330     -0.022472      0.060987
      1.71077      5.52299      1.67388        -0.053455      0.028547     -0.007293
      1.70768      5.52432      8.60371         0.186366     -0.029983     -0.058663
      1.70740      5.52420     15.47578         0.216673     -0.035626      0.058593
      3.06530      2.74941      5.14017         0.030531     -0.029053     -0.071255
      3.06947      2.74646     12.03863        -0.006907      0.058693      0.002650
      3.06554      2.74916     18.94215         0.042619     -0.028878      0.060987
     -0.86237      6.99249      1.67388         0.002003     -0.060569     -0.007291
     -0.86197      6.98914      8.60372        -0.067252      0.176443     -0.058696
     -0.86173      6.98897     15.47578        -0.077486      0.205472      0.058573
      5.63846      1.27992      5.14017         0.009889      0.040961     -0.071262
      5.63893      1.28501     12.03863        -0.047375     -0.035327      0.002646
      5.63856      1.28026     18.94215         0.003705      0.051327      0.060983
      5.02378      1.03168      1.62996         0.009798     -0.010711     -0.003755
      5.02217      1.03102      8.55973        -0.126234     -0.028901     -0.010824
      5.02166      1.03045     15.43281        -0.062663     -0.029195      0.025733
     -0.24764      7.24047      5.09514         0.009462      0.021978     -0.063235
     -0.24733      7.24709     11.99555         0.678409     -0.005129      0.008527
     -0.24753      7.24102     18.89941        -0.006059      0.025311      0.064333
      6.14681      3.83488      1.62995         0.004381      0.013836     -0.003759
      6.14819      3.83381      8.55973         0.088063     -0.094797     -0.010785
      6.14893      3.83366     15.43281         0.056611     -0.039657      0.025737
     -1.37054      4.43772      5.09514        -0.023768     -0.002785     -0.063239
     -1.37643      4.43467     11.99554        -0.334766      0.590077      0.008531
     -1.37107      4.43753     18.89941        -0.018875     -0.017910      0.064332
      3.15765      3.40585      1.62996        -0.014177     -0.003125     -0.003760
      3.15789      3.40758      8.55973         0.038060      0.123663     -0.010792
      3.15764      3.40830     15.43281         0.006034      0.068875      0.025741
      1.61816      4.86664      5.09514         0.014297     -0.019189     -0.063237
      1.62375      4.86306     11.99555        -0.343640     -0.584952      0.008524
      1.61859      4.86627     18.89941         0.024951     -0.007385      0.064336
      0.00000     -0.00000      1.90329        -0.000000      0.000000     -0.026887
     -4.77608      8.27241     15.72067         0.000002     -0.000004      0.255473
     -0.00000      0.00000      5.36282         0.000003     -0.000000     -0.154692
      0.00000     -0.00000      8.81705         0.000007     -0.000004     -0.203351
     -0.00000      0.00000     19.17758        -0.000004      0.000002      0.096404
      1.19653      2.07128      1.65383         0.000489      0.008198      0.006214
      1.20376      2.08541      8.51781        -0.063112     -0.028669      0.116862
      1.19404      2.06828     15.52575        -0.028740      0.008464     -0.128651
      3.57949      6.20017      5.08642         0.007792      0.000384      0.082701
      3.50102      6.06456     12.03148        -0.058141     -0.271724      0.014354
      3.57975      6.20181     18.95560        -0.013005     -0.020562     -0.073097
      7.16011      0.00058      1.65383        -0.007342     -0.003677      0.006214
      7.14427     -0.00022      8.51781         0.056378     -0.040303      0.116849
      2.38788      8.27234     15.52575         0.007039     -0.029116     -0.128648
      2.39291     -0.00016      5.08642        -0.004232      0.006550      0.082682
      2.54958     -0.00031     12.03148         0.264381      0.085521      0.014351
     -2.38472      8.27166     18.95560         0.024309     -0.000982     -0.073096
     -3.58056      6.20054      1.65383         0.006857     -0.004526      0.006212
     -3.57195      6.18722      8.51781         0.006710      0.068974      0.116853
     -3.58192      6.20420     15.52575         0.021701      0.020653     -0.128651
     -1.19632      2.07240      5.08642        -0.003567     -0.006938      0.082702
     -1.27452      2.20816     12.03148        -0.206257      0.186218      0.014358
     -1.19503      2.07135     18.95560        -0.011302      0.021544     -0.073103
     -0.00000      5.51494      6.81192        -0.000003      0.000001      0.120082
     -0.00000      5.51494     13.80704        -0.000001      0.000005     -0.007443
     -0.00000      5.51494     20.68050        -0.000002      0.000003     -0.047910
      4.77608      2.75747      6.79206         0.000016      0.000004      0.171671
      4.77608      2.75747     13.77368         0.000004      0.000003     -0.055199
      4.77608      2.75747     20.65971        -0.000002     -0.000001     -0.033822
      4.77608      2.75747      3.37772         0.000003     -0.000000      0.041388
      4.77608      2.75747     10.27269        -0.000000     -0.000015      0.018138
      4.77608      2.75747     17.24776        -0.000000     -0.000003     -0.141677
      0.00000      5.51494      3.35717        -0.000001      0.000002      0.078380
      0.00000      5.51494     10.23982        -0.000002      0.000012      0.033080
      0.00000      5.51494     17.22747        -0.000001     -0.000002     -0.156946
      3.67141      0.24914      1.66383         0.013610      0.062491      0.012645
      3.66344      0.25198      8.58580         0.335511     -0.272216     -0.163715
      3.66418      0.25329     15.47656         0.376000     -0.330641      0.112192
      1.10565      8.02301      5.12155        -0.089952     -0.038943      0.071903
      1.11768      8.03179     12.02997         0.160791     -0.012975      0.072274
      1.10514      8.02319     18.94113        -0.053021     -0.047048     -0.084912
      7.50069      3.05496      1.66383        -0.060929     -0.019442      0.012657
      7.50222      3.04664      8.58580         0.068051      0.426387     -0.164134
      7.50072      3.04662     15.47656         0.098328      0.490918      0.112134
     -2.72489      5.21843      5.12155         0.078736     -0.058412      0.071921
     -2.73850      5.22446     12.02997        -0.069134      0.145768      0.072307
     -2.72478      5.21790     18.94113         0.067274     -0.022376     -0.084927
      3.15614      4.96831      1.66383         0.047305     -0.043045      0.012655
      3.16258      4.97379      8.58580        -0.403302     -0.154252     -0.164140
      3.16334      4.97249     15.47656        -0.474307     -0.160328      0.112120
      1.61923      3.30338      5.12155         0.011230      0.097396      0.071909
      1.62082      3.28858     12.02997        -0.091663     -0.132766      0.072314
      1.61963      3.30373     18.94113        -0.014240      0.069440     -0.084942
     -0.00000      0.00000      6.33779        -0.000005     -0.000001      0.129207
      0.00000     -0.00000      9.78908         0.000003     -0.000001      0.077981
     -0.00000      0.00000     20.15839        -0.000002      0.000000     -0.082494
     -4.77608      8.27241      2.88128         0.000001      0.000000      0.019697
     -4.77608      8.27241     16.70368        -0.000001      0.000004     -0.140660
 -----------------------------------------------------------------------------------
    total drift:                                0.000021     -0.000000      0.001981


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.44846276 eV

  energy  without entropy=     -926.44846276  energy(sigma->0) =     -926.44846276
 
 d Force = 0.8235241E-01[ 0.295E-02, 0.162E+00]  d Energy = 0.8299305E-01-0.641E-03
 d Force =-0.3809420E+02[-0.385E+02,-0.377E+02]  d Ewald  =-0.3809450E+02 0.300E-03


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.082993  1 .order   -0.082352   -0.161757   -0.002948
  (g-gl).g = 0.122E+00      g.g   = 0.128E+00  gl.gl    = 0.338E+00
 g(Force)  = 0.128E+00   g(Stress)= 0.000E+00 ortho     =-0.318E-02
 gamma     =   0.36084
 trial     =   1.27483
 opt step  =   1.29792  (harmonic =   1.29849) maximal distance =0.02872462
 next E    =  -926.448489   (d E  =  -0.08302)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60892.88 KBytes
  max/ min on nodes  :       5699.06       4751.45

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   17.24: real time   17.33


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.56: real time    1.57
       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    1.67: real time    1.68

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.1201509E-04  (-0.4708194E-03)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1663464 magnetization 

 Broyden mixing:
  rms(total) = 0.37725E-02    rms(broyden)= 0.37698E-02
  rms(prec ) = 0.38224E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48561.31851794
  -Hartree energ DENC   =    -17768.86347698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.04145813
  PAW double counting   =    101170.36852334  -101164.47360414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8017.12711015
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.44847418 eV

  energy without entropy =     -926.44847418  energy(sigma->0) =     -926.44847418


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.17: real time    1.18

 eigenvalue-minimisations  :  4283
 total energy-change (2. order) :-0.2338165E-04  (-0.2944719E-04)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1661723 magnetization 

 Broyden mixing:
  rms(total) = 0.13188E-02    rms(broyden)= 0.13168E-02
  rms(prec ) = 0.13659E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1548
  1.1548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48561.31851794
  -Hartree energ DENC   =    -17768.93723888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.04655069
  PAW double counting   =    101176.48382909  -101170.58863513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8017.05873895
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.44849756 eV

  energy without entropy =     -926.44849756  energy(sigma->0) =     -926.44849756


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.82: real time    0.82
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.22: real time    1.23

 eigenvalue-minimisations  :  4460
 total energy-change (2. order) : 0.2156230E-05  (-0.1187364E-05)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1662441 magnetization 

 Broyden mixing:
  rms(total) = 0.73491E-03    rms(broyden)= 0.73447E-03
  rms(prec ) = 0.76053E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6301
  0.9937  2.2665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48561.31851794
  -Hartree energ DENC   =    -17768.95165324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.04703509
  PAW double counting   =    101178.35047321  -101172.45607897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8017.04400712
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.44849541 eV

  energy without entropy =     -926.44849541  energy(sigma->0) =     -926.44849541


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.06: real time    1.07

 eigenvalue-minimisations  :  3855
 total energy-change (2. order) :-0.8556526E-08  (-0.5493558E-06)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1662441 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48561.31851794
  -Hartree energ DENC   =    -17768.95918414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.04708763
  PAW double counting   =    101180.47650816  -101174.58319373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8017.03544895
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.44849541 eV

  energy without entropy =     -926.44849541  energy(sigma->0) =     -926.44849541


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




 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 -71.3424       2 -71.5442       3 -71.6632       4 -71.3936       5 -71.8240
       6 -71.3482       7 -71.3424       8 -71.5441       9 -71.6632      10 -71.3936
      11 -71.8240      12 -71.3482      13 -71.3424      14 -71.5441      15 -71.6632
      16 -71.3936      17 -71.8240      18 -71.3482      19 -71.3886      20 -71.8752
      21 -71.3953      22 -71.3152      23 -71.6553      24 -71.5003      25 -71.3886
      26 -71.8752      27 -71.3953      28 -71.3152      29 -71.6553      30 -71.5003
      31 -71.3886      32 -71.8752      33 -71.3953      34 -71.3152      35 -71.6553
      36 -71.5003      37 -71.5610      38 -71.7490      39 -71.7109      40 -71.6125
      41 -72.0543      42 -71.6003      43 -71.5610      44 -71.7490      45 -71.7109
      46 -71.6125      47 -72.0543      48 -71.6003      49 -71.5610      50 -71.7490
      51 -71.7109      52 -71.6125      53 -72.0543      54 -71.6003      55 -71.5263
      56 -71.7448      57 -71.7048      58 -71.5725      59 -72.2188      60 -71.5612
      61 -71.5263      62 -71.7448      63 -71.7048      64 -71.5725      65 -72.2188
      66 -71.5612      67 -71.5263      68 -71.7448      69 -71.7048      70 -71.5725
      71 -72.2188      72 -71.5612      73 -71.0020      74 -71.1114      75 -71.0580
      76 -71.3844      77 -71.0464      78 -44.4331      79 -44.6578      80 -44.6039
      81 -44.4875      82 -45.3579      83 -44.4778      84 -44.4331      85 -44.6578
      86 -44.6039      87 -44.4876      88 -45.3580      89 -44.4778      90 -44.4331
      91 -44.6578      92 -44.6039      93 -44.4875      94 -45.3580      95 -44.4778
      96 -44.8229      97 -45.1225      98 -44.7611      99 -44.7772     100 -44.8936
     101 -44.6617     102 -44.7577     103 -45.0072     104 -44.8564     105 -44.6721
     106 -45.0329     107 -44.7148     108 -86.3708     109 -86.6100     110 -86.5831
     111 -86.4248     112 -86.9159     113 -86.4101     114 -86.3708     115 -86.6100
     116 -86.5831     117 -86.4248     118 -86.9159     119 -86.4101     120 -86.3708
     121 -86.6100     122 -86.5831     123 -86.4248     124 -86.9159     125 -86.4101
     126 -35.8286     127 -36.3543     128 -35.7317     129 -35.7264     130 -35.7671
 
 
 
 E-fermi :   2.1950     XC(G=0):  -9.9360     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4941      2.00000
      2     -36.4933      2.00000
      3     -36.4933      2.00000
      4     -36.2353      2.00000
      5     -36.1562      2.00000
      6     -36.1224      2.00000
      7     -36.0193      2.00000
      8     -35.9655      2.00000
      9     -35.9340      2.00000
     10     -35.8989      2.00000
     11     -35.8724      2.00000
     12     -35.8657      2.00000
     13     -35.8338      2.00000
     14     -35.7904      2.00000
     15     -35.7846      2.00000
     16     -35.7821      2.00000
     17     -35.7821      2.00000
     18     -35.7801      2.00000
     19     -35.7301      2.00000
     20     -35.7273      2.00000
     21     -35.7273      2.00000
     22     -35.6123      2.00000
     23     -35.6096      2.00000
     24     -35.6096      2.00000
     25     -35.6024      2.00000
     26     -35.5996      2.00000
     27     -35.5996      2.00000
     28     -35.5575      2.00000
     29     -35.5548      2.00000
     30     -35.5548      2.00000
     31     -18.6526      2.00000
     32     -18.6213      2.00000
     33     -18.6213      2.00000
     34     -18.3420      2.00000
     35     -18.3022      2.00000
     36     -18.3022      2.00000
     37     -18.2882      2.00000
     38     -18.2275      2.00000
     39     -18.2275      2.00000
     40     -18.1663      2.00000
     41     -18.1402      2.00000
     42     -18.1139      2.00000
     43     -18.1139      2.00000
     44     -18.0828      2.00000
     45     -18.0828      2.00000
     46     -18.0565      2.00000
     47     -17.9741      2.00000
     48     -17.9741      2.00000
     49     -17.8136      2.00000
     50     -17.8136      2.00000
     51     -17.8053      2.00000
     52     -17.6880      2.00000
     53     -17.6042      2.00000
     54     -17.5435      2.00000
     55     -17.5435      2.00000
     56     -17.5432      2.00000
     57     -17.4540      2.00000
     58     -17.4539      2.00000
     59     -17.4538      2.00000
     60     -17.3646      2.00000
     61     -17.3460      2.00000
     62     -17.3460      2.00000
     63     -17.3147      2.00000
     64     -17.3147      2.00000
     65     -17.2232      2.00000
     66     -17.2143      2.00000
     67     -17.1894      2.00000
     68     -17.1747      2.00000
     69     -17.1747      2.00000
     70     -17.1532      2.00000
     71     -17.1401      2.00000
     72     -17.1401      2.00000
     73     -17.1074      2.00000
     74     -17.1046      2.00000
     75     -17.1046      2.00000
     76     -17.0957      2.00000
     77     -17.0849      2.00000
     78     -17.0849      2.00000
     79     -17.0513      2.00000
     80     -17.0354      2.00000
     81     -17.0354      2.00000
     82     -17.0305      2.00000
     83     -17.0224      2.00000
     84     -17.0224      2.00000
     85     -16.9938      2.00000
     86     -16.9938      2.00000
     87     -16.9902      2.00000
     88     -16.9790      2.00000
     89     -16.9790      2.00000
     90     -16.9748      2.00000
     91     -16.9464      2.00000
     92     -16.9435      2.00000
     93     -16.9435      2.00000
     94     -16.9321      2.00000
     95     -16.9117      2.00000
     96     -16.9117      2.00000
     97     -16.8956      2.00000
     98     -16.8956      2.00000
     99     -16.8791      2.00000
    100     -16.8610      2.00000
    101     -16.8594      2.00000
    102     -16.8594      2.00000
    103     -16.8489      2.00000
    104     -16.8489      2.00000
    105     -16.8438      2.00000
    106     -16.8274      2.00000
    107     -16.8274      2.00000
    108     -16.8022      2.00000
    109     -16.7796      2.00000
    110     -16.7712      2.00000
    111     -16.7712      2.00000
    112     -16.7651      2.00000
    113     -16.7498      2.00000
    114     -16.7498      2.00000
    115     -16.7353      2.00000
    116     -16.7353      2.00000
    117     -16.7330      2.00000
    118     -16.7133      2.00000
    119     -16.7133      2.00000
    120     -16.6959      2.00000
    121     -16.6959      2.00000
    122     -16.6725      2.00000
    123     -16.6725      2.00000
    124     -16.6696      2.00000
    125     -16.6501      2.00000
    126     -16.6501      2.00000
    127     -16.6377      2.00000
    128     -16.6328      2.00000
    129     -16.6328      2.00000
    130     -16.6106      2.00000
    131     -16.5478      2.00000
    132     -16.5478      2.00000
    133     -16.5328      2.00000
    134     -16.5094      2.00000
    135     -16.5094      2.00000
    136     -16.5006      2.00000
    137     -16.4508      2.00000
    138     -16.4508      2.00000
    139     -15.7320      2.00000
    140     -15.7093      2.00000
    141     -15.7093      2.00000
    142     -15.6346      2.00000
    143     -15.6346      2.00000
    144     -15.6093      2.00000
    145     -15.4481      2.00000
    146     -15.4377      2.00000
    147     -15.4377      2.00000
    148     -15.3908      2.00000
    149     -15.3671      2.00000
    150     -15.3545      2.00000
    151     -15.3545      2.00000
    152     -15.3245      2.00000
    153     -15.3245      2.00000
    154     -15.3222      2.00000
    155     -15.3084      2.00000
    156     -15.3084      2.00000
    157     -15.2485      2.00000
    158     -15.2485      2.00000
    159     -15.2445      2.00000
    160     -15.2326      2.00000
    161     -15.2326      2.00000
    162     -15.2135      2.00000
    163     -15.2085      2.00000
    164     -15.2085      2.00000
    165     -15.2053      2.00000
    166     -15.1853      2.00000
    167     -15.1853      2.00000
    168     -15.1789      2.00000
    169     -15.1483      2.00000
    170     -15.1483      2.00000
    171     -15.1223      2.00000
    172     -15.1223      2.00000
    173     -15.1217      2.00000
    174     -15.0913      2.00000
    175     -15.0488      2.00000
    176     -15.0488      2.00000
    177     -15.0438      2.00000
    178     -15.0250      2.00000
    179     -15.0122      2.00000
    180     -15.0122      2.00000
    181     -15.0019      2.00000
    182     -15.0015      2.00000
    183     -15.0015      2.00000
    184     -14.9732      2.00000
    185     -14.9376      2.00000
    186     -14.9376      2.00000
    187     -14.9260      2.00000
    188     -14.9222      2.00000
    189     -14.9222      2.00000
    190     -14.8982      2.00000
    191     -14.8519      2.00000
    192     -14.8519      2.00000
    193     -14.8387      2.00000
    194     -14.6824      2.00000
    195     -14.6528      2.00000
    196     -14.6049      2.00000
    197     -14.5481      2.00000
    198      -5.5123      2.00000
    199      -5.2574      2.00000
    200      -5.2574      2.00000
    201      -5.1674      2.00000
    202      -5.1491      2.00000
    203      -4.9821      2.00000
    204      -4.9704      2.00000
    205      -4.9704      2.00000
    206      -4.9220      2.00000
    207      -4.9220      2.00000
    208      -4.8666      2.00000
    209      -4.8007      2.00000
    210      -4.8007      2.00000
    211      -4.7383      2.00000
    212      -4.7383      2.00000
    213      -4.7288      2.00000
    214      -4.6847      2.00000
    215      -4.6847      2.00000
    216      -3.3633      2.00000
    217      -3.3633      2.00000
    218      -3.3256      2.00000
    219      -3.1659      2.00000
    220      -3.0866      2.00000
    221      -3.0865      2.00000
    222      -3.0552      2.00000
    223      -3.0551      2.00000
    224      -3.0519      2.00000
    225      -3.0079      2.00000
    226      -2.9909      2.00000
    227      -2.9394      2.00000
    228      -2.9394      2.00000
    229      -2.9394      2.00000
    230      -2.9047      2.00000
    231      -2.9047      2.00000
    232      -2.8837      2.00000
    233      -2.8560      2.00000
    234      -2.8560      2.00000
    235      -2.8462      2.00000
    236      -2.8423      2.00000
    237      -2.8423      2.00000
    238      -2.8217      2.00000
    239      -2.8217      2.00000
    240      -2.7731      2.00000
    241      -2.7326      2.00000
    242      -2.7175      2.00000
    243      -2.6980      2.00000
    244      -2.6707      2.00000
    245      -2.6707      2.00000
    246      -2.6341      2.00000
    247      -2.6341      2.00000
    248      -2.6227      2.00000
    249      -2.5794      2.00000
    250      -2.5584      2.00000
    251      -2.5584      2.00000
    252      -2.5399      2.00000
    253      -2.5302      2.00000
    254      -2.5302      2.00000
    255      -2.5243      2.00000
    256      -2.4917      2.00000
    257      -2.4917      2.00000
    258      -2.4266      2.00000
    259      -2.4266      2.00000
    260      -2.4209      2.00000
    261      -2.4019      2.00000
    262      -2.4019      2.00000
    263      -2.3956      2.00000
    264      -2.3714      2.00000
    265      -2.3522      2.00000
    266      -2.3522      2.00000
    267      -2.2824      2.00000
    268      -2.2824      2.00000
    269      -2.2531      2.00000
    270      -2.2531      2.00000
    271      -2.2388      2.00000
    272      -2.1685      2.00000
    273      -1.9740      2.00000
    274      -1.6993      2.00000
    275      -1.4410      2.00000
    276      -1.2840      2.00000
    277      -1.1053      2.00000
    278      -1.1053      2.00000
    279      -1.0539      2.00000
    280      -1.0171      2.00000
    281      -0.9348      2.00000
    282      -0.9213      2.00000
    283      -0.9003      2.00000
    284      -0.8950      2.00000
    285      -0.8950      2.00000
    286      -0.8452      2.00000
    287      -0.7977      2.00000
    288      -0.7977      2.00000
    289      -0.7321      2.00000
    290      -0.7175      2.00000
    291      -0.7175      2.00000
    292      -0.6877      2.00000
    293      -0.6876      2.00000
    294      -0.6775      2.00000
    295      -0.6655      2.00000
    296      -0.6655      2.00000
    297      -0.6252      2.00000
    298      -0.6252      2.00000
    299      -0.5874      2.00000
    300      -0.5744      2.00000
    301      -0.5338      2.00000
    302      -0.5338      2.00000
    303      -0.4908      2.00000
    304      -0.4908      2.00000
    305      -0.4614      2.00000
    306      -0.4451      2.00000
    307      -0.4417      2.00000
    308      -0.4410      2.00000
    309      -0.4410      2.00000
    310      -0.4286      2.00000
    311      -0.4153      2.00000
    312      -0.4153      2.00000
    313      -0.3625      2.00000
    314      -0.3625      2.00000
    315      -0.3402      2.00000
    316      -0.3402      2.00000
    317      -0.3086      2.00000
    318      -0.3086      2.00000
    319      -0.2949      2.00000
    320      -0.2949      2.00000
    321      -0.2409      2.00000
    322      -0.2409      2.00000
    323      -0.1919      2.00000
    324      -0.1919      2.00000
    325      -0.1708      2.00000
    326      -0.1708      2.00000
    327      -0.1299      2.00000
    328      -0.0928      2.00000
    329      -0.0803      2.00000
    330      -0.0802      2.00000
    331      -0.0589      2.00000
    332      -0.0589      2.00000
    333      -0.0487      2.00000
    334      -0.0245      2.00000
    335       0.0835      2.00000
    336       0.0835      2.00000
    337       0.1020      2.00000
    338       0.1044      2.00000
    339       0.1044      2.00000
    340       0.1103      2.00000
    341       0.1562      2.00000
    342       0.1763      2.00000
    343       0.1841      2.00000
    344       0.1841      2.00000
    345       0.2195      2.00000
    346       0.2195      2.00000
    347       0.2246      2.00000
    348       0.2280      2.00000
    349       0.2280      2.00000
    350       0.2498      2.00000
    351       0.2962      2.00000
    352       0.2962      2.00000
    353       0.3377      2.00000
    354       0.3429      2.00000
    355       0.3429      2.00000
    356       0.3612      2.00000
    357       0.3758      2.00000
    358       0.3758      2.00000
    359       0.4697      2.00000
    360       0.4697      2.00000
    361       0.4845      2.00000
    362       0.5682      2.00000
    363       0.5682      2.00000
    364       0.7072      2.00000
    365       0.8012      2.00000
    366       0.8303      2.00000
    367       0.8303      2.00000
    368       0.8931      2.00000
    369       0.8931      2.00000
    370       0.9642      2.00000
    371       0.9642      2.00000
    372       1.0075      2.00000
    373       1.0332      2.00000
    374       1.0332      2.00000
    375       1.0408      2.00000
    376       1.0408      2.00000
    377       1.0745      2.00000
    378       1.0745      2.00000
    379       1.1062      2.00000
    380       1.1062      2.00000
    381       1.1295      2.00000
    382       1.1487      2.00000
    383       1.1487      2.00000
    384       1.1706      2.00000
    385       1.2270      2.00000
    386       1.2271      2.00000
    387       1.2445      2.00000
    388       1.2532      2.00000
    389       1.2548      2.00000
    390       1.2548      2.00000
    391       1.2843      2.00000
    392       1.3090      2.00000
    393       1.3453      2.00000
    394       1.3453      2.00000
    395       1.3829      2.00000
    396       1.3829      2.00000
    397       1.4014      2.00000
    398       1.4017      2.00000
    399       1.4017      2.00000
    400       1.4299      2.00000
    401       1.4299      2.00000
    402       1.4316      2.00000
    403       1.4360      2.00000
    404       1.5121      2.00000
    405       1.5136      2.00000
    406       1.5136      2.00000
    407       1.5292      2.00000
    408       1.5292      2.00000
    409       1.5739      2.00000
    410       1.5739      2.00000
    411       1.5854      2.00000
    412       1.6225      2.00000
    413       1.6225      2.00000
    414       1.6562      2.00000
    415       1.6689      2.00000
    416       1.6768      2.00000
    417       1.6768      2.00000
    418       1.7439      2.00000
    419       1.7439      2.00000
    420       1.7612      2.00000
    421       1.7612      2.00000
    422       1.8122      2.00000
    423       1.8274      2.00000
    424       1.8274      2.00000
    425       1.8494      2.00000
    426       1.9000      2.00000
    427       1.9000      2.00000
    428       1.9108      2.00000
    429       5.4451      0.00000
    430       7.3467      0.00000
    431       7.4076      0.00000
    432       7.9508      0.00000
    433       7.9508      0.00000
    434       8.0021      0.00000
    435       8.0161      0.00000
    436       8.1158      0.00000
    437       8.4736      0.00000
    438       8.5086      0.00000
    439       8.5086      0.00000
    440       8.5174      0.00000
    441       8.5356      0.00000
    442       8.5399      0.00000
    443       8.5399      0.00000
    444       8.6210      0.00000
    445       8.6453      0.00000
    446       8.6453      0.00000
    447       8.6779      0.00000
    448       8.6839      0.00000
    449       8.6891      0.00000
    450       8.6891      0.00000
    451       8.6979      0.00000
    452       8.6980      0.00000
    453       8.7837      0.00000
    454       8.8022      0.00000
    455       8.8022      0.00000
    456       8.8657      0.00000
    457       8.8658      0.00000
    458       8.8710      0.00000
    459       8.9271      0.00000
    460       8.9331      0.00000
    461       8.9416      0.00000
    462       8.9416      0.00000
    463       8.9844      0.00000
    464       8.9844      0.00000
    465       8.9921      0.00000
    466       9.0971      0.00000
    467       9.1117      0.00000
    468       9.1117      0.00000
    469       9.1492      0.00000
    470       9.1492      0.00000
    471       9.1948      0.00000
    472       9.1948      0.00000
    473       9.2178      0.00000
    474       9.2178      0.00000
    475       9.2268      0.00000
    476       9.2662      0.00000
    477       9.2663      0.00000
    478       9.2739      0.00000
    479       9.2941      0.00000
    480       9.2942      0.00000
    481       9.3147      0.00000
    482       9.3147      0.00000
    483       9.3852      0.00000
    484       9.3854      0.00000
    485       9.4008      0.00000
    486       9.4229      0.00000
    487       9.4229      0.00000
    488       9.4256      0.00000
    489       9.4465      0.00000
    490       9.4467      0.00000
    491       9.4846      0.00000
    492       9.4847      0.00000
    493       9.5161      0.00000
    494       9.5164      0.00000
    495       9.5172      0.00000
    496       9.5443      0.00000
    497       9.5451      0.00000
    498       9.5749      0.00000
    499       9.5921      0.00000
    500       9.5948      0.00000
    501       9.5969      0.00000
    502       9.6245      0.00000
    503       9.6262      0.00000
    504       9.6551      0.00000
    505       9.6582      0.00000
    506       9.6668      0.00000
    507       9.6771      0.00000
    508       9.6798      0.00000
    509       9.7296      0.00000
    510       9.7370      0.00000
    511       9.7825      0.00000
    512       9.7891      0.00000
    513       9.8224      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4940      2.00000
      2     -36.4933      2.00000
      3     -36.4933      2.00000
      4     -36.2353      2.00000
      5     -36.1562      2.00000
      6     -36.1224      2.00000
      7     -36.0193      2.00000
      8     -35.9655      2.00000
      9     -35.9340      2.00000
     10     -35.8989      2.00000
     11     -35.8724      2.00000
     12     -35.8657      2.00000
     13     -35.8338      2.00000
     14     -35.7904      2.00000
     15     -35.7846      2.00000
     16     -35.7821      2.00000
     17     -35.7821      2.00000
     18     -35.7801      2.00000
     19     -35.7302      2.00000
     20     -35.7273      2.00000
     21     -35.7273      2.00000
     22     -35.6123      2.00000
     23     -35.6095      2.00000
     24     -35.6095      2.00000
     25     -35.6025      2.00000
     26     -35.5996      2.00000
     27     -35.5996      2.00000
     28     -35.5575      2.00000
     29     -35.5548      2.00000
     30     -35.5548      2.00000
     31     -18.7024      2.00000
     32     -18.6110      2.00000
     33     -18.5628      2.00000
     34     -18.3679      2.00000
     35     -18.3163      2.00000
     36     -18.3052      2.00000
     37     -18.2652      2.00000
     38     -18.2376      2.00000
     39     -18.2015      2.00000
     40     -18.1800      2.00000
     41     -18.1623      2.00000
     42     -18.1275      2.00000
     43     -18.1043      2.00000
     44     -18.0893      2.00000
     45     -18.0779      2.00000
     46     -18.0474      2.00000
     47     -18.0055      2.00000
     48     -17.9413      2.00000
     49     -17.8567      2.00000
     50     -17.8303      2.00000
     51     -17.7854      2.00000
     52     -17.6064      2.00000
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    213      -4.7204      2.00000
    214      -4.6952      2.00000
    215      -4.6244      2.00000
    216      -3.5925      2.00000
    217      -3.3908      2.00000
    218      -3.2994      2.00000
    219      -3.2370      2.00000
    220      -3.1525      2.00000
    221      -3.1321      2.00000
    222      -3.1236      2.00000
    223      -3.0779      2.00000
    224      -3.0670      2.00000
    225      -3.0570      2.00000
    226      -3.0296      2.00000
    227      -3.0096      2.00000
    228      -2.9880      2.00000
    229      -2.9748      2.00000
    230      -2.9541      2.00000
    231      -2.9013      2.00000
    232      -2.8997      2.00000
    233      -2.8800      2.00000
    234      -2.8475      2.00000
    235      -2.8138      2.00000
    236      -2.8101      2.00000
    237      -2.7988      2.00000
    238      -2.7827      2.00000
    239      -2.7552      2.00000
    240      -2.7502      2.00000
    241      -2.7385      2.00000
    242      -2.7295      2.00000
    243      -2.7093      2.00000
    244      -2.7026      2.00000
    245      -2.6804      2.00000
    246      -2.6599      2.00000
    247      -2.6358      2.00000
    248      -2.6269      2.00000
    249      -2.6012      2.00000
    250      -2.5864      2.00000
    251      -2.5752      2.00000
    252      -2.5641      2.00000
    253      -2.5494      2.00000
    254      -2.5169      2.00000
    255      -2.5025      2.00000
    256      -2.4597      2.00000
    257      -2.4290      2.00000
    258      -2.4218      2.00000
    259      -2.3988      2.00000
    260      -2.3903      2.00000
    261      -2.3808      2.00000
    262      -2.3685      2.00000
    263      -2.3420      2.00000
    264      -2.3312      2.00000
    265      -2.2963      2.00000
    266      -2.2760      2.00000
    267      -2.2542      2.00000
    268      -2.2422      2.00000
    269      -2.2125      2.00000
    270      -2.1851      2.00000
    271      -2.1625      2.00000
    272      -2.1098      2.00000
    273      -1.9793      2.00000
    274      -1.6922      2.00000
    275      -1.2959      2.00000
    276      -1.2292      2.00000
    277      -1.0945      2.00000
    278      -1.0732      2.00000
    279      -1.0395      2.00000
    280      -0.9847      2.00000
    281      -0.9664      2.00000
    282      -0.9089      2.00000
    283      -0.8840      2.00000
    284      -0.8624      2.00000
    285      -0.8412      2.00000
    286      -0.8314      2.00000
    287      -0.7742      2.00000
    288      -0.7623      2.00000
    289      -0.7412      2.00000
    290      -0.7295      2.00000
    291      -0.7215      2.00000
    292      -0.7047      2.00000
    293      -0.7002      2.00000
    294      -0.6736      2.00000
    295      -0.6624      2.00000
    296      -0.6499      2.00000
    297      -0.6211      2.00000
    298      -0.6059      2.00000
    299      -0.5738      2.00000
    300      -0.5574      2.00000
    301      -0.5509      2.00000
    302      -0.5274      2.00000
    303      -0.5102      2.00000
    304      -0.5011      2.00000
    305      -0.4849      2.00000
    306      -0.4674      2.00000
    307      -0.4531      2.00000
    308      -0.4244      2.00000
    309      -0.4038      2.00000
    310      -0.3938      2.00000
    311      -0.3846      2.00000
    312      -0.3712      2.00000
    313      -0.3588      2.00000
    314      -0.3484      2.00000
    315      -0.3465      2.00000
    316      -0.3325      2.00000
    317      -0.3109      2.00000
    318      -0.2936      2.00000
    319      -0.2788      2.00000
    320      -0.2687      2.00000
    321      -0.2621      2.00000
    322      -0.2556      2.00000
    323      -0.2355      2.00000
    324      -0.2297      2.00000
    325      -0.1977      2.00000
    326      -0.1862      2.00000
    327      -0.1707      2.00000
    328      -0.1607      2.00000
    329      -0.1437      2.00000
    330      -0.1109      2.00000
    331      -0.0854      2.00000
    332      -0.0510      2.00000
    333      -0.0293      2.00000
    334      -0.0171      2.00000
    335      -0.0096      2.00000
    336      -0.0045      2.00000
    337       0.0152      2.00000
    338       0.0523      2.00000
    339       0.0654      2.00000
    340       0.1048      2.00000
    341       0.1207      2.00000
    342       0.1407      2.00000
    343       0.1597      2.00000
    344       0.1792      2.00000
    345       0.1859      2.00000
    346       0.2009      2.00000
    347       0.2119      2.00000
    348       0.2392      2.00000
    349       0.2645      2.00000
    350       0.2669      2.00000
    351       0.2809      2.00000
    352       0.3261      2.00000
    353       0.3737      2.00000
    354       0.3804      2.00000
    355       0.3871      2.00000
    356       0.4092      2.00000
    357       0.4149      2.00000
    358       0.4778      2.00000
    359       0.4937      2.00000
    360       0.5013      2.00000
    361       0.5731      2.00000
    362       0.5938      2.00000
    363       0.6194      2.00000
    364       0.6341      2.00000
    365       0.7113      2.00000
    366       0.7797      2.00000
    367       0.8291      2.00000
    368       0.8893      2.00000
    369       0.9276      2.00000
    370       0.9471      2.00000
    371       0.9724      2.00000
    372       1.0031      2.00000
    373       1.0247      2.00000
    374       1.0411      2.00000
    375       1.0454      2.00000
    376       1.0659      2.00000
    377       1.0788      2.00000
    378       1.1161      2.00000
    379       1.1217      2.00000
    380       1.1378      2.00000
    381       1.1844      2.00000
    382       1.1957      2.00000
    383       1.2142      2.00000
    384       1.2165      2.00000
    385       1.2222      2.00000
    386       1.2410      2.00000
    387       1.2466      2.00000
    388       1.2652      2.00000
    389       1.2715      2.00000
    390       1.2836      2.00000
    391       1.3034      2.00000
    392       1.3159      2.00000
    393       1.3284      2.00000
    394       1.3432      2.00000
    395       1.3562      2.00000
    396       1.3638      2.00000
    397       1.3682      2.00000
    398       1.3958      2.00000
    399       1.4037      2.00000
    400       1.4159      2.00000
    401       1.4198      2.00000
    402       1.4318      2.00000
    403       1.4488      2.00000
    404       1.4748      2.00000
    405       1.4769      2.00000
    406       1.4932      2.00000
    407       1.5069      2.00000
    408       1.5207      2.00000
    409       1.5252      2.00000
    410       1.5527      2.00000
    411       1.5656      2.00000
    412       1.5853      2.00000
    413       1.6005      2.00000
    414       1.6236      2.00000
    415       1.6364      2.00000
    416       1.6458      2.00000
    417       1.6730      2.00000
    418       1.6779      2.00000
    419       1.6923      2.00000
    420       1.7107      2.00000
    421       1.7342      2.00000
    422       1.7535      2.00000
    423       1.7633      2.00000
    424       1.8102      2.00000
    425       1.8415      2.00000
    426       1.8924      2.00000
    427       1.9129      2.00000
    428       1.9470      2.00000
    429       5.6074      0.00000
    430       7.5749      0.00000
    431       7.6713      0.00000
    432       7.8407      0.00000
    433       7.9291      0.00000
    434       8.0860      0.00000
    435       8.1824      0.00000
    436       8.2603      0.00000
    437       8.2931      0.00000
    438       8.3943      0.00000
    439       8.4253      0.00000
    440       8.4722      0.00000
    441       8.4842      0.00000
    442       8.5135      0.00000
    443       8.5667      0.00000
    444       8.5862      0.00000
    445       8.6305      0.00000
    446       8.6376      0.00000
    447       8.6568      0.00000
    448       8.6836      0.00000
    449       8.6945      0.00000
    450       8.7322      0.00000
    451       8.7610      0.00000
    452       8.7876      0.00000
    453       8.8204      0.00000
    454       8.8401      0.00000
    455       8.8496      0.00000
    456       8.8678      0.00000
    457       8.8887      0.00000
    458       8.9063      0.00000
    459       8.9385      0.00000
    460       8.9636      0.00000
    461       8.9698      0.00000
    462       8.9811      0.00000
    463       9.0334      0.00000
    464       9.0398      0.00000
    465       9.0669      0.00000
    466       9.0863      0.00000
    467       9.1011      0.00000
    468       9.1133      0.00000
    469       9.1424      0.00000
    470       9.1453      0.00000
    471       9.1640      0.00000
    472       9.1809      0.00000
    473       9.1869      0.00000
    474       9.2014      0.00000
    475       9.2181      0.00000
    476       9.2305      0.00000
    477       9.2556      0.00000
    478       9.2644      0.00000
    479       9.2894      0.00000
    480       9.3025      0.00000
    481       9.3044      0.00000
    482       9.3053      0.00000
    483       9.3195      0.00000
    484       9.3459      0.00000
    485       9.3633      0.00000
    486       9.3796      0.00000
    487       9.3921      0.00000
    488       9.3994      0.00000
    489       9.4059      0.00000
    490       9.4148      0.00000
    491       9.4419      0.00000
    492       9.4579      0.00000
    493       9.4701      0.00000
    494       9.4876      0.00000
    495       9.4906      0.00000
    496       9.5080      0.00000
    497       9.5151      0.00000
    498       9.5200      0.00000
    499       9.5418      0.00000
    500       9.5535      0.00000
    501       9.5651      0.00000
    502       9.5712      0.00000
    503       9.5835      0.00000
    504       9.6041      0.00000
    505       9.6154      0.00000
    506       9.6329      0.00000
    507       9.6493      0.00000
    508       9.6645      0.00000
    509       9.6776      0.00000
    510       9.6995      0.00000
    511       9.7100      0.00000
    512       9.7286      0.00000
    513       9.7874      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
 12.350 -15.041   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.041  18.337  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.532   0.026   0.020  10.260  -0.034  -0.026
 -0.065   0.083   0.026  -8.611  -0.053  -0.034  10.365   0.071
 -0.043   0.054   0.020  -0.053  -8.563  -0.026   0.071  10.301
 -0.029   0.037  10.260  -0.034  -0.026 -12.187   0.046   0.036
  0.082  -0.105  -0.034  10.365   0.071   0.046 -12.327  -0.095
  0.054  -0.069  -0.026   0.071  10.301   0.036  -0.095 -12.242
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.086   0.248   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.081   0.232   0.153  -0.020   0.060   0.040
 -0.086  -0.081   2.211  -0.036  -0.043   0.263  -0.036  -0.030
  0.248   0.232  -0.036   2.379   0.112  -0.036   0.379   0.080
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.080   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16647.51561-16647.53209-15266.72899    -0.00721    -0.00170     0.00349
  Hartree  5667.80881  5667.79866  6433.35421    -0.00529    -0.00031     0.00078
  E(xc)   -4016.91681 -4016.91697 -4012.22663    -0.00012    -0.00000    -0.00000
  Local   -2151.30518 -2151.28170 -4235.04902     0.00983     0.00182    -0.00396
  n-local -2153.50611 -2153.50572 -2168.43787    -0.00013    -0.00009     0.00022
  augment  1156.38149  1156.38358  1158.69810     0.00236     0.00000    -0.00001
  Kinetic 14973.31913 14973.31833 14922.12572    -0.00054     0.00015    -0.00024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -51.75447   -51.75612   -48.28469    -0.00112    -0.00012     0.00030
  in kB     -50.60930   -50.61092   -47.21629    -0.00109    -0.00011     0.00029
  external pressure =      -49.48 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 0.389E+01 0.108E+03   -.111E+03 0.549E+01 -.134E+03   0.175E+02 -.937E+01 0.267E+02   0.176E-03 -.678E-04 0.700E-03
   0.966E+02 0.967E+01 0.777E+02   -.114E+03 -.491E+00 -.105E+03   0.176E+02 -.920E+01 0.278E+02   0.446E-03 -.255E-03 0.763E-03
   0.138E+03 0.876E+01 0.128E+03   -.155E+03 0.602E+00 -.154E+03   0.176E+02 -.922E+01 0.259E+02   0.742E-03 -.248E-03 0.994E-03
   -.903E+02 0.235E+01 -.120E+03   0.106E+03 -.131E+02 0.146E+03   -.161E+02 0.107E+02 -.268E+02   -.194E-04 0.193E-03 -.103E-02
   -.145E+03 -.204E+02 -.850E+02   0.162E+03 0.987E+01 0.113E+03   -.168E+02 0.106E+02 -.276E+02   0.440E-03 0.132E-03 0.293E-03
   -.870E+02 -.170E+01 -.903E+02   0.103E+03 -.896E+01 0.118E+03   -.164E+02 0.107E+02 -.276E+02   -.204E-03 0.284E-03 -.125E-03
   -.501E+02 0.790E+02 0.108E+03   0.507E+02 -.988E+02 -.134E+03   -.624E+00 0.198E+02 0.267E+02   -.296E-04 0.187E-03 0.701E-03
   -.567E+02 0.789E+02 0.777E+02   0.576E+02 -.987E+02 -.105E+03   -.848E+00 0.199E+02 0.278E+02   -.940E-06 0.511E-03 0.761E-03
   -.763E+02 0.115E+03 0.128E+03   0.771E+02 -.135E+03 -.154E+03   -.814E+00 0.199E+02 0.259E+02   -.155E-03 0.767E-03 0.997E-03
   0.431E+02 -.794E+02 -.120E+03   -.419E+02 0.987E+02 0.146E+03   -.121E+01 -.193E+02 -.268E+02   -.157E-03 -.112E-03 -.103E-02
   0.901E+02 -.115E+03 -.850E+02   -.894E+02 0.135E+03 0.113E+03   -.791E+00 -.199E+02 -.276E+02   -.334E-03 0.312E-03 0.296E-03
   0.450E+02 -.745E+02 -.903E+02   -.440E+02 0.941E+02 0.118E+03   -.102E+01 -.196E+02 -.276E+02   -.144E-03 -.318E-03 -.125E-03
   -.434E+02 -.829E+02 0.108E+03   0.602E+02 0.933E+02 -.134E+03   -.169E+02 -.105E+02 0.267E+02   -.147E-03 -.119E-03 0.700E-03
   -.400E+02 -.885E+02 0.777E+02   0.567E+02 0.992E+02 -.105E+03   -.168E+02 -.107E+02 0.278E+02   -.445E-03 -.257E-03 0.762E-03
   -.612E+02 -.123E+03 0.128E+03   0.781E+02 0.134E+03 -.154E+03   -.168E+02 -.106E+02 0.259E+02   -.589E-03 -.517E-03 0.993E-03
   0.472E+02 0.771E+02 -.120E+03   -.646E+02 -.856E+02 0.146E+03   0.173E+02 0.859E+01 -.268E+02   0.176E-03 -.806E-04 -.103E-02
   0.546E+02 0.136E+03 -.850E+02   -.723E+02 -.145E+03 0.113E+03   0.176E+02 0.926E+01 -.276E+02   -.103E-03 -.445E-03 0.293E-03
   0.420E+02 0.762E+02 -.903E+02   -.595E+02 -.851E+02 0.118E+03   0.174E+02 0.889E+01 -.276E+02   0.349E-03 0.348E-04 -.126E-03
   -.932E+02 -.607E+01 0.930E+02   0.111E+03 -.329E+01 -.120E+03   -.177E+02 0.937E+01 0.272E+02   -.256E-03 0.277E-03 0.350E-04
   -.145E+03 -.211E+02 0.732E+02   0.163E+03 0.117E+02 -.101E+03   -.181E+02 0.940E+01 0.270E+02   0.350E-03 0.191E-03 -.372E-03
   -.964E+02 -.231E+01 0.123E+03   0.114E+03 -.715E+01 -.149E+03   -.172E+02 0.941E+01 0.263E+02   -.173E-04 0.161E-03 0.123E-02
   0.873E+02 -.460E+00 -.105E+03   -.104E+03 0.111E+02 0.132E+03   0.162E+02 -.106E+02 -.272E+02   0.121E-03 -.744E-04 -.899E-03
   0.121E+03 0.344E+01 -.131E+03   -.138E+03 0.722E+01 0.158E+03   0.165E+02 -.105E+02 -.265E+02   0.569E-03 -.253E-03 -.779E-03
   0.914E+02 0.536E+01 -.759E+02   -.108E+03 0.516E+01 0.104E+03   0.164E+02 -.105E+02 -.284E+02   0.519E-03 -.354E-03 -.879E-03
   0.518E+02 -.777E+02 0.930E+02   -.526E+02 0.977E+02 -.120E+03   0.725E+00 -.200E+02 0.272E+02   -.112E-03 -.359E-03 0.350E-04
   0.906E+02 -.115E+03 0.732E+02   -.916E+02 0.135E+03 -.101E+03   0.891E+00 -.203E+02 0.270E+02   -.339E-03 0.210E-03 -.377E-03
   0.502E+02 -.823E+02 0.123E+03   -.506E+02 0.102E+03 -.149E+03   0.472E+00 -.196E+02 0.263E+02   -.131E-03 -.958E-04 0.123E-02
   -.432E+02 0.758E+02 -.105E+03   0.421E+02 -.952E+02 0.132E+03   0.110E+01 0.194E+02 -.272E+02   0.413E-05 0.142E-03 -.899E-03
   -.635E+02 0.103E+03 -.131E+03   0.626E+02 -.123E+03 0.158E+03   0.859E+00 0.196E+02 -.265E+02   -.639E-04 0.617E-03 -.775E-03
   -.503E+02 0.765E+02 -.759E+02   0.494E+02 -.959E+02 0.104E+03   0.949E+00 0.194E+02 -.284E+02   0.481E-04 0.629E-03 -.882E-03
   0.413E+02 0.837E+02 0.930E+02   -.583E+02 -.944E+02 -.120E+03   0.170E+02 0.106E+02 0.272E+02   0.368E-03 0.825E-04 0.353E-04
   0.540E+02 0.136E+03 0.732E+02   -.713E+02 -.147E+03 -.101E+03   0.172E+02 0.109E+02 0.270E+02   -.127E-04 -.400E-03 -.371E-03
   0.462E+02 0.846E+02 0.123E+03   -.630E+02 -.949E+02 -.149E+03   0.168E+02 0.102E+02 0.263E+02   0.149E-03 -.656E-04 0.123E-02
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 -----------------------------------------------------------------------------------------------
   -.343E-03 0.291E-03 -.124E+03   0.457E-12 -.136E-12 0.711E-13   0.389E-03 -.355E-03 0.124E+03   0.635E-05 -.453E-05 0.183E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83737      0.67895      0.42479        -0.002423      0.009665      0.019552
      2.83057      0.68138      7.35208        -0.027745     -0.025246     -0.029928
      2.83852      0.66897     14.22880        -0.137887      0.135444     -0.162110
      1.86884      7.55012      6.39020         0.019025     -0.058195     -0.066813
      1.92170      7.55365     13.26735         0.123876      0.053735      0.247239
      1.87497      7.54778     20.19966         0.015972      0.012323      0.037801
      7.54549      2.11775      0.42480        -0.007151     -0.006939      0.019541
      7.54679      2.11064      7.35208         0.035729     -0.011231     -0.029690
      7.55356      2.12374     14.22881        -0.048346     -0.187128     -0.162070
     -2.69694      6.11581      6.39020         0.040882      0.045569     -0.066823
     -2.72643      6.15982     13.26735        -0.108465      0.080404      0.247219
     -2.69798      6.12229     20.19966        -0.018661      0.007686      0.037810
      3.94538      5.47570      0.42480         0.009582     -0.002728      0.019543
      3.95089      5.48038      7.35208        -0.008127      0.036553     -0.029696
      3.93616      5.47969     14.22881         0.186218      0.051698     -0.162075
      0.82810      2.87888      6.39020        -0.059904      0.012615     -0.066816
      0.80473      2.83134     13.26735        -0.015410     -0.134157      0.247216
      0.82301      2.87475     20.19966         0.002667     -0.020004      0.037819
      1.94177      7.59252      3.88836         0.017746      0.015173     -0.059397
      1.98535      7.59860     10.81908         0.165461      0.021336     -0.325955
      1.93540      7.59428     17.69681         0.018558     -0.044016      0.076516
      2.90437      0.72371      2.92820         0.000328      0.013710     -0.040633
      2.90219      0.71273      9.85481        -0.133089      0.131054      0.231165
      2.89861      0.72637     16.73479        -0.061737     -0.018105      0.030546
     -2.77013      6.15778      3.88836        -0.022023      0.007788     -0.059402
     -2.79719      6.19248     10.81908        -0.101208      0.132612     -0.325973
     -2.76847      6.15138     17.69681         0.028826      0.038076      0.076535
      7.47322      2.15340      2.92820        -0.012037     -0.006572     -0.040635
      7.48383      2.15701      9.85481        -0.046952     -0.180815      0.231277
      7.47380      2.14709     16.73479         0.046562     -0.044420      0.030548
      0.82835      2.79452      3.88836         0.004269     -0.022962     -0.059403
      0.81183      2.75374     10.81908        -0.064241     -0.153963     -0.325982
      0.83306      2.79916     17.69681        -0.047388      0.005932      0.076538
      3.95064      5.39530      2.92820         0.011711     -0.007138     -0.040636
      3.94222      5.40268      9.85481         0.180124      0.049718      0.231286
      3.95582      5.39895     16.73479         0.015195      0.062538      0.030564
     -0.84843      4.02931      1.67388         0.053230      0.033549     -0.007378
     -0.84569      4.03137      8.60373        -0.121557     -0.149626     -0.058468
     -0.84565      4.03167     15.47576        -0.142344     -0.173492      0.058641
      5.62451      4.24311      5.14017        -0.042014     -0.013075     -0.071764
      5.61987      4.24090     12.03863         0.053153     -0.022117      0.002434
      5.62416      4.24303     18.94214        -0.047988     -0.023780      0.061514
      1.71080      5.52298      1.67388        -0.055674      0.029325     -0.007379
      1.70765      5.52433      8.60373         0.190369     -0.030465     -0.058469
      1.70737      5.52421     15.47576         0.221412     -0.036521      0.058643
      3.06526      2.74942      5.14017         0.032319     -0.029850     -0.071758
      3.06950      2.74651     12.03863        -0.007432      0.057097      0.002433
      3.06551      2.74916     18.94214         0.044577     -0.029664      0.061514
     -0.86238      6.99252      1.67388         0.002440     -0.062881     -0.007376
     -0.86196      6.98912      8.60373        -0.068837      0.180153     -0.058505
     -0.86172      6.98893     15.47576        -0.079080      0.210025      0.058628
      5.63847      1.27989      5.14017         0.009685      0.042907     -0.071762
      5.63887      1.28501     12.03863        -0.045729     -0.034983      0.002430
      5.63857      1.28023     18.94215         0.003402      0.053420      0.061513
      5.02377      1.03168      1.62996         0.010583     -0.010749     -0.003903
      5.02215      1.03101      8.55976        -0.127799     -0.029148     -0.010611
      5.02166      1.03043     15.43278        -0.063699     -0.028941      0.025796
     -0.24763      7.24047      5.09515         0.009201      0.022293     -0.064183
     -0.24715      7.24707     11.99555         0.682344     -0.003803      0.008378
     -0.24752      7.24103     18.89941        -0.006703      0.025535      0.065189
      6.14682      3.83487      1.62996         0.004020      0.014535     -0.003905
      6.14820      3.83380      8.55976         0.089056     -0.096025     -0.010570
      6.14896      3.83367     15.43278         0.056907     -0.040679      0.025802
     -1.37054      4.43773      5.09515        -0.023912     -0.003169     -0.064188
     -1.37650      4.43484     11.99555        -0.337877      0.592816      0.008383
     -1.37108      4.43754     18.89940        -0.018746     -0.018581      0.065194
      3.15766      3.40586      1.62996        -0.014601     -0.003783     -0.003904
      3.15789      3.40759      8.55976         0.038629      0.125139     -0.010578
      3.15763      3.40831     15.43278         0.006774      0.069647      0.025805
      1.61816      4.86663      5.09515         0.014702     -0.019122     -0.064186
      1.62364      4.86291     11.99555        -0.344456     -0.589016      0.008376
      1.61859      4.86625     18.89941         0.025464     -0.006937      0.065190
      0.00000     -0.00000      1.90329         0.000000     -0.000001     -0.027795
     -4.77608      8.27241     15.72061         0.000001     -0.000002      0.262830
     -0.00000      0.00000      5.36288         0.000003      0.000002     -0.160216
      0.00000     -0.00000      8.81709         0.000006     -0.000004     -0.208567
     -0.00000      0.00000     19.17754        -0.000004      0.000003      0.099804
      1.19653      2.07128      1.65382         0.000715      0.008175      0.006224
      1.20375      2.08540      8.51775        -0.063252     -0.027658      0.116902
      1.19403      2.06824     15.52581        -0.028842      0.009868     -0.128919
      3.57950      6.20018      5.08638         0.007446      0.000138      0.083320
      3.50079      6.06410     12.03150        -0.057333     -0.270804      0.014457
      3.57975      6.20181     18.95564        -0.013301     -0.020718     -0.073730
      7.16012      0.00058      1.65382        -0.007465     -0.003471      0.006212
      7.14428     -0.00022      8.51775         0.055573     -0.040929      0.116885
      2.38792      8.27235     15.52581         0.005877     -0.029905     -0.128915
      2.39289     -0.00015      5.08638        -0.003847      0.006375      0.083301
      2.55009     -0.00028     12.03150         0.263182      0.085750      0.014453
     -2.38473      8.27166     18.95564         0.024590     -0.001160     -0.073729
     -3.58056      6.20055      1.65382         0.006742     -0.004735      0.006209
     -3.57195      6.18723      8.51775         0.007653      0.068590      0.116891
     -3.58195      6.20424     15.52581         0.022964      0.020040     -0.128919
     -1.19631      2.07238      5.08638        -0.003610     -0.006514      0.083322
     -1.27480      2.20858     12.03150        -0.205851      0.185048      0.014458
     -1.19503      2.07135     18.95564        -0.011290      0.021879     -0.073732
     -0.00000      5.51494      6.81186        -0.000004      0.000001      0.121328
     -0.00000      5.51494     13.80716        -0.000002      0.000006     -0.008121
     -0.00000      5.51494     20.68053        -0.000002      0.000003     -0.048653
      4.77608      2.75747      6.79202         0.000015      0.000004      0.172858
      4.77608      2.75747     13.77373         0.000003      0.000003     -0.054888
      4.77608      2.75747     20.65973        -0.000002     -0.000001     -0.033751
      4.77608      2.75747      3.37770         0.000003     -0.000000      0.041488
      4.77608      2.75747     10.27263         0.000002     -0.000013      0.017742
      4.77608      2.75747     17.24781        -0.000002     -0.000003     -0.142907
      0.00000      5.51494      3.35715        -0.000001      0.000002      0.079202
      0.00000      5.51494     10.23972        -0.000003      0.000014      0.034177
      0.00000      5.51494     17.22752        -0.000004      0.000000     -0.158473
      3.67142      0.24911      1.66382         0.012925      0.065063      0.013269
      3.66326      0.25206      8.58590         0.348613     -0.280494     -0.168288
      3.66402      0.25340     15.47647         0.389199     -0.341017      0.114558
      1.10566      8.02303      5.12152        -0.091863     -0.040533      0.075979
      1.11801      8.03185     12.02995         0.150924     -0.015802      0.074371
      1.10514      8.02321     18.94116        -0.053610     -0.048825     -0.088707
      7.50071      3.05499      1.66382        -0.062813     -0.021319      0.013281
      7.50223      3.04645      8.58590         0.068669      0.441866     -0.168717
      7.50070      3.04643     15.47648         0.100715      0.507537      0.114495
     -2.72491      5.21843      5.12152         0.081069     -0.059270      0.075998
     -2.73872      5.22471     12.02995        -0.061751      0.138639      0.074405
     -2.72480      5.21789     18.94115         0.069110     -0.021994     -0.088727
      3.15610      4.96831      1.66382         0.049874     -0.043736      0.013280
      3.16273      4.97390      8.58590        -0.417020     -0.161456     -0.168724
      3.16351      4.97258     15.47648        -0.489894     -0.166572      0.114480
      1.61924      3.30336      5.12151         0.010807      0.099846      0.075986
      1.62070      3.28826     12.02995        -0.089180     -0.122805      0.074413
      1.61966      3.30373     18.94115        -0.015486      0.070838     -0.088742
     -0.00000      0.00000      6.33774        -0.000005      0.000000      0.134506
      0.00000     -0.00000      9.78901         0.000003     -0.000000      0.083228
     -0.00000      0.00000     20.15842        -0.000002      0.000001     -0.085594
     -4.77608      8.27241      2.88127         0.000001      0.000000      0.020574
     -4.77608      8.27241     16.70377        -0.000001      0.000004     -0.147728
 -----------------------------------------------------------------------------------
    total drift:                                0.000052     -0.000068      0.002228


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.44849541 eV

  energy  without entropy=     -926.44849541  energy(sigma->0) =     -926.44849541
 
 d Force = 0.2821916E-04[ 0.303E-05, 0.534E-04]  d Energy = 0.3264898E-04-0.443E-05
 d Force =-0.6967861E+00[-0.697E+00,-0.697E+00]  d Ewald  =-0.6967861E+00 0.147E-08


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60896.64 KBytes
  max/ min on nodes  :       5698.61       4752.28

    ORTHCH:  cpu time    0.23: real time    0.24
     LOOP+:  cpu time    7.44: real time    7.48


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.47: real time    1.47
       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    1.58: real time    1.59

 eigenvalue-minimisations  :  4122
 total energy-change (2. order) :-0.4565171E-01  (-0.1654285E+01)
 number of electron     855.9999949 magnetization 
 augmentation part      122.1910542 magnetization 

 Broyden mixing:
  rms(total) = 0.15157E+00    rms(broyden)= 0.15131E+00
  rms(prec ) = 0.15420E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.20265539
  -Hartree energ DENC   =    -17785.22925109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23962368
  PAW double counting   =    101180.80155928  -101174.90853010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8022.11914706
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.49414712 eV

  energy without entropy =     -926.49414712  energy(sigma->0) =     -926.49414712


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.12

 eigenvalue-minimisations  :  4114
 total energy-change (2. order) :-0.4963166E-01  (-0.6626953E-01)
 number of electron     855.9999949 magnetization 
 augmentation part      122.1850712 magnetization 

 Broyden mixing:
  rms(total) = 0.51839E-01    rms(broyden)= 0.51670E-01
  rms(prec ) = 0.53799E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0131
  1.0131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.20265539
  -Hartree energ DENC   =    -17787.16571997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.38506839
  PAW double counting   =    101409.73525877  -101403.86221621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.35776794
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.54377878 eV

  energy without entropy =     -926.54377878  energy(sigma->0) =     -926.54377878


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.30: real time    1.31

 eigenvalue-minimisations  :  5217
 total energy-change (2. order) : 0.4426008E-02  (-0.2478120E-02)
 number of electron     855.9999949 magnetization 
 augmentation part      122.1849396 magnetization 

 Broyden mixing:
  rms(total) = 0.33054E-01    rms(broyden)= 0.33029E-01
  rms(prec ) = 0.34432E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6994
  1.0525  2.3462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.20265539
  -Hartree energ DENC   =    -17787.55773384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.41052246
  PAW double counting   =    101451.89558586  -101446.05829339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8019.95103203
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.53935277 eV

  energy without entropy =     -926.53935277  energy(sigma->0) =     -926.53935277


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.14: real time    1.15

 eigenvalue-minimisations  :  4281
 total energy-change (2. order) : 0.3013537E-03  (-0.1924689E-02)
 number of electron     855.9999949 magnetization 
 augmentation part      122.1891024 magnetization 

 Broyden mixing:
  rms(total) = 0.16204E-01    rms(broyden)= 0.16192E-01
  rms(prec ) = 0.17260E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2966
  2.2961  0.9957  0.5981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.20265539
  -Hartree energ DENC   =    -17787.49589600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.41190201
  PAW double counting   =    101510.17637316  -101504.39303355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8019.95999521
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.53905142 eV

  energy without entropy =     -926.53905142  energy(sigma->0) =     -926.53905142


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.09: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.50: real time    1.50

 eigenvalue-minimisations  :  6048
 total energy-change (2. order) : 0.6592537E-03  (-0.1083178E-03)
 number of electron     855.9999949 magnetization 
 augmentation part      122.1881566 magnetization 

 Broyden mixing:
  rms(total) = 0.98622E-02    rms(broyden)= 0.98616E-02
  rms(prec ) = 0.10495E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4502
  2.5104  1.1931  1.1931  0.9045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.20265539
  -Hartree energ DENC   =    -17787.52375462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.41591609
  PAW double counting   =    101513.83333925  -101508.05274237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8019.93274868
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.53839217 eV

  energy without entropy =     -926.53839217  energy(sigma->0) =     -926.53839217


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.17: real time    1.17

 eigenvalue-minimisations  :  4388
 total energy-change (2. order) : 0.5453506E-04  (-0.2991612E-03)
 number of electron     855.9999949 magnetization 
 augmentation part      122.1858384 magnetization 

 Broyden mixing:
  rms(total) = 0.43934E-02    rms(broyden)= 0.43834E-02
  rms(prec ) = 0.47206E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3570
  2.5111  1.2293  1.0492  0.9978  0.9978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.20265539
  -Hartree energ DENC   =    -17787.54898837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.42293225
  PAW double counting   =    101527.29663352  -101521.51835646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8019.91215675
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.53833763 eV

  energy without entropy =     -926.53833763  energy(sigma->0) =     -926.53833763


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.95: real time    0.96
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.36: real time    1.36

 eigenvalue-minimisations  :  5379
 total energy-change (2. order) : 0.7004393E-04  (-0.2265482E-04)
 number of electron     855.9999949 magnetization 
 augmentation part      122.1859580 magnetization 

 Broyden mixing:
  rms(total) = 0.14143E-02    rms(broyden)= 0.14140E-02
  rms(prec ) = 0.15336E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4407
  2.7717  1.7456  1.0640  1.0640  0.9994  0.9994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.20265539
  -Hartree energ DENC   =    -17787.44895298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.41755470
  PAW double counting   =    101526.52295368  -101520.74569043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.00573072
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.53826759 eV

  energy without entropy =     -926.53826759  energy(sigma->0) =     -926.53826759


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.03: real time    1.04
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.44: real time    1.44

 eigenvalue-minimisations  :  5705
 total energy-change (2. order) :-0.4779096E-05  (-0.1069239E-04)
 number of electron     855.9999949 magnetization 
 augmentation part      122.1861574 magnetization 

 Broyden mixing:
  rms(total) = 0.96542E-03    rms(broyden)= 0.96413E-03
  rms(prec ) = 0.10350E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3836
  2.7052  1.8158  1.0226  1.0226  1.1825  1.0244  0.9119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.20265539
  -Hartree energ DENC   =    -17787.38053553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.41516733
  PAW double counting   =    101526.83621915  -101521.05965430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.07106718
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.53827237 eV

  energy without entropy =     -926.53827237  energy(sigma->0) =     -926.53827237


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




----------------------------------------- Iteration    8(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.24: real time    1.25

 eigenvalue-minimisations  :  4539
 total energy-change (2. order) : 0.2517772E-06  (-0.2623333E-05)
 number of electron     855.9999949 magnetization 
 augmentation part      122.1860961 magnetization 

 Broyden mixing:
  rms(total) = 0.27148E-03    rms(broyden)= 0.27118E-03
  rms(prec ) = 0.29762E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5311
  3.1371  2.0886  2.0886  1.0258  1.0258  0.9716  0.9716  0.9397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.20265539
  -Hartree energ DENC   =    -17787.38327140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.41574040
  PAW double counting   =    101526.60274560  -101520.82653666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.06854823
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.53827212 eV

  energy without entropy =     -926.53827212  energy(sigma->0) =     -926.53827212


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




----------------------------------------- Iteration    8(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.59: real time    0.61
    ORTHCH:  cpu time    0.08: real time    0.08
       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    0.99: real time    1.02

 eigenvalue-minimisations  :  3092
 total energy-change (2. order) :-0.1425404E-05  (-0.7800761E-06)
 number of electron     855.9999949 magnetization 
 augmentation part      122.1861644 magnetization 

 Broyden mixing:
  rms(total) = 0.10812E-03    rms(broyden)= 0.10802E-03
  rms(prec ) = 0.12000E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4936
  3.2156  2.3429  1.7533  1.0304  1.0304  1.1348  0.8696  1.0325  1.0325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.20265539
  -Hartree energ DENC   =    -17787.36773889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.41549072
  PAW double counting   =    101526.15852288  -101520.38389168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.08225475
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.53827354 eV

  energy without entropy =     -926.53827354  energy(sigma->0) =     -926.53827354


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




----------------------------------------- Iteration    8(  11)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.54: real time    0.54
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.89: real time    0.89

 eigenvalue-minimisations  :  2742
 total energy-change (2. order) :-0.2924353E-06  (-0.3271877E-06)
 number of electron     855.9999949 magnetization 
 augmentation part      122.1861644 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.20265539
  -Hartree energ DENC   =    -17787.36384367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.41542215
  PAW double counting   =    101526.10727468  -101520.33265121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.08607395
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.53827383 eV

  energy without entropy =     -926.53827383  energy(sigma->0) =     -926.53827383


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




 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 -71.3328       2 -71.5418       3 -71.6421       4 -71.3958       5 -71.8446
       6 -71.3359       7 -71.3328       8 -71.5418       9 -71.6421      10 -71.3958
      11 -71.8446      12 -71.3359      13 -71.3328      14 -71.5418      15 -71.6421
      16 -71.3958      17 -71.8446      18 -71.3359      19 -71.3770      20 -71.8837
      21 -71.4006      22 -71.3071      23 -71.6306      24 -71.4921      25 -71.3770
      26 -71.8837      27 -71.4006      28 -71.3070      29 -71.6306      30 -71.4921
      31 -71.3770      32 -71.8837      33 -71.4006      34 -71.3070      35 -71.6306
      36 -71.4921      37 -71.5527      38 -71.7836      39 -71.7566      40 -71.6124
      41 -72.0664      42 -71.5998      43 -71.5527      44 -71.7836      45 -71.7566
      46 -71.6124      47 -72.0664      48 -71.5998      49 -71.5527      50 -71.7836
      51 -71.7566      52 -71.6124      53 -72.0664      54 -71.5998      55 -71.5232
      56 -71.7437      57 -71.7090      58 -71.5817      59 -72.2087      60 -71.5724
      61 -71.5232      62 -71.7437      63 -71.7090      64 -71.5817      65 -72.2087
      66 -71.5724      67 -71.5232      68 -71.7437      69 -71.7090      70 -71.5817
      71 -72.2087      72 -71.5724      73 -70.9978      74 -71.1060      75 -71.0634
      76 -71.3622      77 -71.0432      78 -44.4287      79 -44.6564      80 -44.6030
      81 -44.4932      82 -45.3270      83 -44.4814      84 -44.4287      85 -44.6564
      86 -44.6030      87 -44.4932      88 -45.3270      89 -44.4814      90 -44.4287
      91 -44.6564      92 -44.6030      93 -44.4932      94 -45.3270      95 -44.4814
      96 -44.8506      97 -45.1554      98 -44.7608      99 -44.7885     100 -44.8997
     101 -44.6591     102 -44.7549     103 -45.0056     104 -44.8691     105 -44.6722
     106 -45.0567     107 -44.7541     108 -86.3581     109 -86.6000     110 -86.5736
     111 -86.4177     112 -86.9228     113 -86.4043     114 -86.3581     115 -86.6000
     116 -86.5736     117 -86.4177     118 -86.9228     119 -86.4043     120 -86.3581
     121 -86.6000     122 -86.5736     123 -86.4177     124 -86.9228     125 -86.4043
     126 -35.8097     127 -36.2936     128 -35.7426     129 -35.7196     130 -35.7925
 
 
 
 E-fermi :   2.2014     XC(G=0):  -9.9343     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4644      2.00000
      2     -36.4636      2.00000
      3     -36.4636      2.00000
      4     -36.2678      2.00000
      5     -36.1794      2.00000
      6     -36.1210      2.00000
      7     -36.0255      2.00000
      8     -35.9774      2.00000
      9     -35.9611      2.00000
     10     -35.9089      2.00000
     11     -35.8792      2.00000
     12     -35.8651      2.00000
     13     -35.8635      2.00000
     14     -35.7904      2.00000
     15     -35.7831      2.00000
     16     -35.7806      2.00000
     17     -35.7806      2.00000
     18     -35.7775      2.00000
     19     -35.7294      2.00000
     20     -35.7266      2.00000
     21     -35.7266      2.00000
     22     -35.6175      2.00000
     23     -35.6147      2.00000
     24     -35.6147      2.00000
     25     -35.6057      2.00000
     26     -35.6029      2.00000
     27     -35.6029      2.00000
     28     -35.5529      2.00000
     29     -35.5502      2.00000
     30     -35.5502      2.00000
     31     -18.6565      2.00000
     32     -18.6258      2.00000
     33     -18.6258      2.00000
     34     -18.3574      2.00000
     35     -18.3172      2.00000
     36     -18.3172      2.00000
     37     -18.3082      2.00000
     38     -18.2473      2.00000
     39     -18.2473      2.00000
     40     -18.1745      2.00000
     41     -18.1513      2.00000
     42     -18.1210      2.00000
     43     -18.1210      2.00000
     44     -18.0927      2.00000
     45     -18.0927      2.00000
     46     -18.0616      2.00000
     47     -17.9791      2.00000
     48     -17.9791      2.00000
     49     -17.7880      2.00000
     50     -17.7880      2.00000
     51     -17.7826      2.00000
     52     -17.6871      2.00000
     53     -17.5895      2.00000
     54     -17.5467      2.00000
     55     -17.5277      2.00000
     56     -17.5277      2.00000
     57     -17.4756      2.00000
     58     -17.4406      2.00000
     59     -17.4406      2.00000
     60     -17.3669      2.00000
     61     -17.3641      2.00000
     62     -17.3641      2.00000
     63     -17.3307      2.00000
     64     -17.3307      2.00000
     65     -17.2225      2.00000
     66     -17.2183      2.00000
     67     -17.1904      2.00000
     68     -17.1815      2.00000
     69     -17.1815      2.00000
     70     -17.1570      2.00000
     71     -17.1495      2.00000
     72     -17.1495      2.00000
     73     -17.1100      2.00000
     74     -17.1100      2.00000
     75     -17.1073      2.00000
     76     -17.1011      2.00000
     77     -17.0920      2.00000
     78     -17.0920      2.00000
     79     -17.0614      2.00000
     80     -17.0394      2.00000
     81     -17.0394      2.00000
     82     -17.0360      2.00000
     83     -17.0306      2.00000
     84     -17.0306      2.00000
     85     -17.0014      2.00000
     86     -17.0014      2.00000
     87     -16.9925      2.00000
     88     -16.9881      2.00000
     89     -16.9881      2.00000
     90     -16.9761      2.00000
     91     -16.9508      2.00000
     92     -16.9455      2.00000
     93     -16.9455      2.00000
     94     -16.9426      2.00000
     95     -16.9151      2.00000
     96     -16.9151      2.00000
     97     -16.8978      2.00000
     98     -16.8978      2.00000
     99     -16.8811      2.00000
    100     -16.8665      2.00000
    101     -16.8629      2.00000
    102     -16.8629      2.00000
    103     -16.8502      2.00000
    104     -16.8502      2.00000
    105     -16.8446      2.00000
    106     -16.8277      2.00000
    107     -16.8277      2.00000
    108     -16.8059      2.00000
    109     -16.7837      2.00000
    110     -16.7734      2.00000
    111     -16.7734      2.00000
    112     -16.7698      2.00000
    113     -16.7546      2.00000
    114     -16.7546      2.00000
    115     -16.7420      2.00000
    116     -16.7418      2.00000
    117     -16.7418      2.00000
    118     -16.7169      2.00000
    119     -16.7169      2.00000
    120     -16.6979      2.00000
    121     -16.6979      2.00000
    122     -16.6755      2.00000
    123     -16.6755      2.00000
    124     -16.6690      2.00000
    125     -16.6507      2.00000
    126     -16.6507      2.00000
    127     -16.6419      2.00000
    128     -16.6351      2.00000
    129     -16.6351      2.00000
    130     -16.6183      2.00000
    131     -16.5510      2.00000
    132     -16.5510      2.00000
    133     -16.5359      2.00000
    134     -16.5146      2.00000
    135     -16.5146      2.00000
    136     -16.5006      2.00000
    137     -16.4501      2.00000
    138     -16.4501      2.00000
    139     -15.7417      2.00000
    140     -15.7181      2.00000
    141     -15.7181      2.00000
    142     -15.6308      2.00000
    143     -15.6308      2.00000
    144     -15.6078      2.00000
    145     -15.4634      2.00000
    146     -15.4561      2.00000
    147     -15.4561      2.00000
    148     -15.4035      2.00000
    149     -15.3950      2.00000
    150     -15.3840      2.00000
    151     -15.3840      2.00000
    152     -15.3661      2.00000
    153     -15.3661      2.00000
    154     -15.3100      2.00000
    155     -15.3096      2.00000
    156     -15.3096      2.00000
    157     -15.2510      2.00000
    158     -15.2510      2.00000
    159     -15.2473      2.00000
    160     -15.2352      2.00000
    161     -15.2352      2.00000
    162     -15.2328      2.00000
    163     -15.2120      2.00000
    164     -15.2120      2.00000
    165     -15.2037      2.00000
    166     -15.1822      2.00000
    167     -15.1822      2.00000
    168     -15.1789      2.00000
    169     -15.1491      2.00000
    170     -15.1491      2.00000
    171     -15.1289      2.00000
    172     -15.1289      2.00000
    173     -15.1287      2.00000
    174     -15.0971      2.00000
    175     -15.0521      2.00000
    176     -15.0521      2.00000
    177     -15.0462      2.00000
    178     -15.0232      2.00000
    179     -15.0217      2.00000
    180     -15.0217      2.00000
    181     -15.0090      2.00000
    182     -15.0090      2.00000
    183     -15.0061      2.00000
    184     -14.9778      2.00000
    185     -14.9376      2.00000
    186     -14.9376      2.00000
    187     -14.9249      2.00000
    188     -14.9249      2.00000
    189     -14.9207      2.00000
    190     -14.8945      2.00000
    191     -14.8509      2.00000
    192     -14.8509      2.00000
    193     -14.8374      2.00000
    194     -14.6911      2.00000
    195     -14.6498      2.00000
    196     -14.6089      2.00000
    197     -14.5457      2.00000
    198      -5.5206      2.00000
    199      -5.2616      2.00000
    200      -5.2616      2.00000
    201      -5.1677      2.00000
    202      -5.1493      2.00000
    203      -4.9809      2.00000
    204      -4.9654      2.00000
    205      -4.9654      2.00000
    206      -4.9174      2.00000
    207      -4.9174      2.00000
    208      -4.8651      2.00000
    209      -4.7952      2.00000
    210      -4.7952      2.00000
    211      -4.7344      2.00000
    212      -4.7344      2.00000
    213      -4.7225      2.00000
    214      -4.6754      2.00000
    215      -4.6754      2.00000
    216      -3.3628      2.00000
    217      -3.3628      2.00000
    218      -3.3370      2.00000
    219      -3.1752      2.00000
    220      -3.0928      2.00000
    221      -3.0928      2.00000
    222      -3.0650      2.00000
    223      -3.0650      2.00000
    224      -3.0550      2.00000
    225      -3.0166      2.00000
    226      -2.9894      2.00000
    227      -2.9469      2.00000
    228      -2.9469      2.00000
    229      -2.9463      2.00000
    230      -2.9084      2.00000
    231      -2.9084      2.00000
    232      -2.8845      2.00000
    233      -2.8651      2.00000
    234      -2.8651      2.00000
    235      -2.8475      2.00000
    236      -2.8475      2.00000
    237      -2.8450      2.00000
    238      -2.8202      2.00000
    239      -2.8202      2.00000
    240      -2.7777      2.00000
    241      -2.7374      2.00000
    242      -2.7183      2.00000
    243      -2.7008      2.00000
    244      -2.6763      2.00000
    245      -2.6763      2.00000
    246      -2.6382      2.00000
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    248      -2.6371      2.00000
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    250      -2.5693      2.00000
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    252      -2.5430      2.00000
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    255      -2.5280      2.00000
    256      -2.4924      2.00000
    257      -2.4924      2.00000
    258      -2.4263      2.00000
    259      -2.4263      2.00000
    260      -2.4166      2.00000
    261      -2.4053      2.00000
    262      -2.4053      2.00000
    263      -2.3959      2.00000
    264      -2.3712      2.00000
    265      -2.3560      2.00000
    266      -2.3560      2.00000
    267      -2.2813      2.00000
    268      -2.2812      2.00000
    269      -2.2513      2.00000
    270      -2.2513      2.00000
    271      -2.2395      2.00000
    272      -2.1660      2.00000
    273      -1.9717      2.00000
    274      -1.6969      2.00000
    275      -1.4363      2.00000
    276      -1.2862      2.00000
    277      -1.1170      2.00000
    278      -1.1170      2.00000
    279      -1.0645      2.00000
    280      -1.0269      2.00000
    281      -0.9393      2.00000
    282      -0.9228      2.00000
    283      -0.9103      2.00000
    284      -0.9103      2.00000
    285      -0.9046      2.00000
    286      -0.8494      2.00000
    287      -0.7976      2.00000
    288      -0.7976      2.00000
    289      -0.7371      2.00000
    290      -0.7301      2.00000
    291      -0.7301      2.00000
    292      -0.6998      2.00000
    293      -0.6998      2.00000
    294      -0.6872      2.00000
    295      -0.6657      2.00000
    296      -0.6657      2.00000
    297      -0.6339      2.00000
    298      -0.6339      2.00000
    299      -0.5918      2.00000
    300      -0.5764      2.00000
    301      -0.5427      2.00000
    302      -0.5427      2.00000
    303      -0.4987      2.00000
    304      -0.4987      2.00000
    305      -0.4562      2.00000
    306      -0.4501      2.00000
    307      -0.4484      2.00000
    308      -0.4484      2.00000
    309      -0.4429      2.00000
    310      -0.4286      2.00000
    311      -0.4214      2.00000
    312      -0.4214      2.00000
    313      -0.3655      2.00000
    314      -0.3655      2.00000
    315      -0.3422      2.00000
    316      -0.3422      2.00000
    317      -0.3120      2.00000
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    492       9.4571      0.00000
    493       9.4654      0.00000
    494       9.4840      0.00000
    495       9.4893      0.00000
    496       9.5046      0.00000
    497       9.5165      0.00000
    498       9.5191      0.00000
    499       9.5370      0.00000
    500       9.5557      0.00000
    501       9.5616      0.00000
    502       9.5690      0.00000
    503       9.5761      0.00000
    504       9.6049      0.00000
    505       9.6189      0.00000
    506       9.6305      0.00000
    507       9.6449      0.00000
    508       9.6601      0.00000
    509       9.6717      0.00000
    510       9.6934      0.00000
    511       9.7072      0.00000
    512       9.7422      0.00000
    513       9.7670      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4643      2.00000
      2     -36.4637      2.00000
      3     -36.4636      2.00000
      4     -36.2678      2.00000
      5     -36.1794      2.00000
      6     -36.1210      2.00000
      7     -36.0255      2.00000
      8     -35.9774      2.00000
      9     -35.9611      2.00000
     10     -35.9089      2.00000
     11     -35.8792      2.00000
     12     -35.8651      2.00000
     13     -35.8635      2.00000
     14     -35.7904      2.00000
     15     -35.7831      2.00000
     16     -35.7806      2.00000
     17     -35.7806      2.00000
     18     -35.7775      2.00000
     19     -35.7295      2.00000
     20     -35.7266      2.00000
     21     -35.7265      2.00000
     22     -35.6175      2.00000
     23     -35.6147      2.00000
     24     -35.6147      2.00000
     25     -35.6057      2.00000
     26     -35.6029      2.00000
     27     -35.6029      2.00000
     28     -35.5529      2.00000
     29     -35.5502      2.00000
     30     -35.5502      2.00000
     31     -18.7046      2.00000
     32     -18.6158      2.00000
     33     -18.5697      2.00000
     34     -18.3821      2.00000
     35     -18.3356      2.00000
     36     -18.3214      2.00000
     37     -18.2801      2.00000
     38     -18.2595      2.00000
     39     -18.2199      2.00000
     40     -18.1911      2.00000
     41     -18.1741      2.00000
     42     -18.1312      2.00000
     43     -18.1129      2.00000
     44     -18.0970      2.00000
     45     -18.0846      2.00000
     46     -18.0575      2.00000
     47     -18.0097      2.00000
     48     -17.9464      2.00000
     49     -17.8329      2.00000
     50     -17.8063      2.00000
     51     -17.7592      2.00000
     52     -17.5933      2.00000
     53     -17.5661      2.00000
     54     -17.5622      2.00000
     55     -17.5304      2.00000
     56     -17.5237      2.00000
     57     -17.4498      2.00000
     58     -17.4416      2.00000
     59     -17.3885      2.00000
     60     -17.3814      2.00000
     61     -17.3780      2.00000
     62     -17.3596      2.00000
     63     -17.3202      2.00000
     64     -17.2822      2.00000
     65     -17.2579      2.00000
     66     -17.2397      2.00000
     67     -17.2339      2.00000
     68     -17.2156      2.00000
     69     -17.1767      2.00000
     70     -17.1643      2.00000
     71     -17.1434      2.00000
     72     -17.1386      2.00000
     73     -17.1267      2.00000
     74     -17.1189      2.00000
     75     -17.1135      2.00000
     76     -17.0970      2.00000
     77     -17.0904      2.00000
     78     -17.0842      2.00000
     79     -17.0733      2.00000
     80     -17.0602      2.00000
     81     -17.0554      2.00000
     82     -17.0364      2.00000
     83     -17.0315      2.00000
     84     -17.0260      2.00000
     85     -17.0186      2.00000
     86     -16.9998      2.00000
     87     -16.9925      2.00000
     88     -16.9910      2.00000
     89     -16.9871      2.00000
     90     -16.9669      2.00000
     91     -16.9619      2.00000
     92     -16.9418      2.00000
     93     -16.9406      2.00000
     94     -16.9291      2.00000
     95     -16.9245      2.00000
     96     -16.9170      2.00000
     97     -16.9014      2.00000
     98     -16.8939      2.00000
     99     -16.8801      2.00000
    100     -16.8647      2.00000
    101     -16.8567      2.00000
    102     -16.8426      2.00000
    103     -16.8409      2.00000
    104     -16.8379      2.00000
    105     -16.8310      2.00000
    106     -16.8302      2.00000
    107     -16.8199      2.00000
    108     -16.8109      2.00000
    109     -16.8019      2.00000
    110     -16.7897      2.00000
    111     -16.7813      2.00000
    112     -16.7758      2.00000
    113     -16.7738      2.00000
    114     -16.7615      2.00000
    115     -16.7445      2.00000
    116     -16.7365      2.00000
    117     -16.7287      2.00000
    118     -16.7139      2.00000
    119     -16.7077      2.00000
    120     -16.6973      2.00000
    121     -16.6915      2.00000
    122     -16.6856      2.00000
    123     -16.6646      2.00000
    124     -16.6624      2.00000
    125     -16.6557      2.00000
    126     -16.6519      2.00000
    127     -16.6458      2.00000
    128     -16.6366      2.00000
    129     -16.6218      2.00000
    130     -16.6176      2.00000
    131     -16.5766      2.00000
    132     -16.5587      2.00000
    133     -16.5214      2.00000
    134     -16.5182      2.00000
    135     -16.4982      2.00000
    136     -16.4896      2.00000
    137     -16.4693      2.00000
    138     -16.4469      2.00000
    139     -15.7447      2.00000
    140     -15.7251      2.00000
    141     -15.6787      2.00000
    142     -15.6359      2.00000
    143     -15.6165      2.00000
    144     -15.5924      2.00000
    145     -15.5083      2.00000
    146     -15.4729      2.00000
    147     -15.4587      2.00000
    148     -15.4090      2.00000
    149     -15.3930      2.00000
    150     -15.3852      2.00000
    151     -15.3703      2.00000
    152     -15.3578      2.00000
    153     -15.3443      2.00000
    154     -15.3325      2.00000
    155     -15.3217      2.00000
    156     -15.3027      2.00000
    157     -15.2771      2.00000
    158     -15.2592      2.00000
    159     -15.2541      2.00000
    160     -15.2468      2.00000
    161     -15.2397      2.00000
    162     -15.2348      2.00000
    163     -15.2206      2.00000
    164     -15.2140      2.00000
    165     -15.1977      2.00000
    166     -15.1913      2.00000
    167     -15.1863      2.00000
    168     -15.1622      2.00000
    169     -15.1525      2.00000
    170     -15.1517      2.00000
    171     -15.1356      2.00000
    172     -15.1211      2.00000
    173     -15.1078      2.00000
    174     -15.0927      2.00000
    175     -15.0878      2.00000
    176     -15.0740      2.00000
    177     -15.0548      2.00000
    178     -15.0450      2.00000
    179     -15.0227      2.00000
    180     -15.0066      2.00000
    181     -14.9904      2.00000
    182     -14.9861      2.00000
    183     -14.9785      2.00000
    184     -14.9696      2.00000
    185     -14.9573      2.00000
    186     -14.9407      2.00000
    187     -14.9272      2.00000
    188     -14.9162      2.00000
    189     -14.9070      2.00000
    190     -14.8844      2.00000
    191     -14.8613      2.00000
    192     -14.8481      2.00000
    193     -14.8167      2.00000
    194     -14.6766      2.00000
    195     -14.6365      2.00000
    196     -14.6005      2.00000
    197     -14.5516      2.00000
    198      -5.4271      2.00000
    199      -5.3267      2.00000
    200      -5.2722      2.00000
    201      -5.0954      2.00000
    202      -5.0744      2.00000
    203      -4.9971      2.00000
    204      -4.9782      2.00000
    205      -4.9728      2.00000
    206      -4.9388      2.00000
    207      -4.9301      2.00000
    208      -4.8539      2.00000
    209      -4.8412      2.00000
    210      -4.8115      2.00000
    211      -4.7636      2.00000
    212      -4.7520      2.00000
    213      -4.7166      2.00000
    214      -4.6874      2.00000
    215      -4.6165      2.00000
    216      -3.5949      2.00000
    217      -3.3968      2.00000
    218      -3.3028      2.00000
    219      -3.2472      2.00000
    220      -3.1569      2.00000
    221      -3.1390      2.00000
    222      -3.1301      2.00000
    223      -3.0924      2.00000
    224      -3.0681      2.00000
    225      -3.0623      2.00000
    226      -3.0350      2.00000
    227      -3.0139      2.00000
    228      -2.9950      2.00000
    229      -2.9787      2.00000
    230      -2.9573      2.00000
    231      -2.9084      2.00000
    232      -2.9059      2.00000
    233      -2.8857      2.00000
    234      -2.8507      2.00000
    235      -2.8182      2.00000
    236      -2.8118      2.00000
    237      -2.7975      2.00000
    238      -2.7878      2.00000
    239      -2.7584      2.00000
    240      -2.7549      2.00000
    241      -2.7457      2.00000
    242      -2.7352      2.00000
    243      -2.7133      2.00000
    244      -2.7053      2.00000
    245      -2.6820      2.00000
    246      -2.6625      2.00000
    247      -2.6422      2.00000
    248      -2.6287      2.00000
    249      -2.6071      2.00000
    250      -2.5907      2.00000
    251      -2.5765      2.00000
    252      -2.5678      2.00000
    253      -2.5497      2.00000
    254      -2.5223      2.00000
    255      -2.5029      2.00000
    256      -2.4609      2.00000
    257      -2.4362      2.00000
    258      -2.4251      2.00000
    259      -2.4071      2.00000
    260      -2.3996      2.00000
    261      -2.3847      2.00000
    262      -2.3729      2.00000
    263      -2.3422      2.00000
    264      -2.3327      2.00000
    265      -2.2960      2.00000
    266      -2.2730      2.00000
    267      -2.2551      2.00000
    268      -2.2459      2.00000
    269      -2.2141      2.00000
    270      -2.1816      2.00000
    271      -2.1630      2.00000
    272      -2.1083      2.00000
    273      -1.9768      2.00000
    274      -1.6896      2.00000
    275      -1.2973      2.00000
    276      -1.2355      2.00000
    277      -1.1018      2.00000
    278      -1.0792      2.00000
    279      -1.0434      2.00000
    280      -0.9942      2.00000
    281      -0.9776      2.00000
    282      -0.9115      2.00000
    283      -0.8890      2.00000
    284      -0.8636      2.00000
    285      -0.8508      2.00000
    286      -0.8366      2.00000
    287      -0.7808      2.00000
    288      -0.7695      2.00000
    289      -0.7498      2.00000
    290      -0.7405      2.00000
    291      -0.7338      2.00000
    292      -0.7141      2.00000
    293      -0.7093      2.00000
    294      -0.6835      2.00000
    295      -0.6680      2.00000
    296      -0.6570      2.00000
    297      -0.6305      2.00000
    298      -0.6124      2.00000
    299      -0.5802      2.00000
    300      -0.5654      2.00000
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    302      -0.5386      2.00000
    303      -0.5150      2.00000
    304      -0.5075      2.00000
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    306      -0.4707      2.00000
    307      -0.4550      2.00000
    308      -0.4297      2.00000
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    311      -0.3898      2.00000
    312      -0.3762      2.00000
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    315      -0.3482      2.00000
    316      -0.3395      2.00000
    317      -0.3149      2.00000
    318      -0.2993      2.00000
    319      -0.2827      2.00000
    320      -0.2735      2.00000
    321      -0.2658      2.00000
    322      -0.2605      2.00000
    323      -0.2412      2.00000
    324      -0.2328      2.00000
    325      -0.2011      2.00000
    326      -0.1911      2.00000
    327      -0.1749      2.00000
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    336      -0.0096      2.00000
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    340       0.0990      2.00000
    341       0.1172      2.00000
    342       0.1345      2.00000
    343       0.1578      2.00000
    344       0.1731      2.00000
    345       0.1811      2.00000
    346       0.1950      2.00000
    347       0.2049      2.00000
    348       0.2321      2.00000
    349       0.2598      2.00000
    350       0.2648      2.00000
    351       0.2757      2.00000
    352       0.3241      2.00000
    353       0.3689      2.00000
    354       0.3752      2.00000
    355       0.3831      2.00000
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    373       1.0238      2.00000
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    375       1.0411      2.00000
    376       1.0614      2.00000
    377       1.0829      2.00000
    378       1.1064      2.00000
    379       1.1158      2.00000
    380       1.1339      2.00000
    381       1.1828      2.00000
    382       1.1944      2.00000
    383       1.2078      2.00000
    384       1.2137      2.00000
    385       1.2201      2.00000
    386       1.2401      2.00000
    387       1.2469      2.00000
    388       1.2634      2.00000
    389       1.2704      2.00000
    390       1.2859      2.00000
    391       1.3020      2.00000
    392       1.3146      2.00000
    393       1.3277      2.00000
    394       1.3455      2.00000
    395       1.3562      2.00000
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    400       1.4157      2.00000
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    402       1.4354      2.00000
    403       1.4510      2.00000
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    405       1.4797      2.00000
    406       1.4970      2.00000
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    408       1.5214      2.00000
    409       1.5297      2.00000
    410       1.5563      2.00000
    411       1.5669      2.00000
    412       1.5880      2.00000
    413       1.5999      2.00000
    414       1.6250      2.00000
    415       1.6368      2.00000
    416       1.6453      2.00000
    417       1.6747      2.00000
    418       1.6809      2.00000
    419       1.6919      2.00000
    420       1.7114      2.00000
    421       1.7360      2.00000
    422       1.7565      2.00000
    423       1.7659      2.00000
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    426       1.8934      2.00000
    427       1.9146      2.00000
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    429       5.7020      0.00000
    430       7.6404      0.00000
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    432       7.8467      0.00000
    433       7.9494      0.00000
    434       8.0850      0.00000
    435       8.1772      0.00000
    436       8.2557      0.00000
    437       8.2961      0.00000
    438       8.3948      0.00000
    439       8.4220      0.00000
    440       8.4627      0.00000
    441       8.4838      0.00000
    442       8.5216      0.00000
    443       8.5652      0.00000
    444       8.5921      0.00000
    445       8.6353      0.00000
    446       8.6458      0.00000
    447       8.6589      0.00000
    448       8.6833      0.00000
    449       8.6953      0.00000
    450       8.7313      0.00000
    451       8.7627      0.00000
    452       8.7922      0.00000
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    459       8.9410      0.00000
    460       8.9653      0.00000
    461       8.9670      0.00000
    462       8.9837      0.00000
    463       9.0269      0.00000
    464       9.0402      0.00000
    465       9.0650      0.00000
    466       9.0848      0.00000
    467       9.1052      0.00000
    468       9.1083      0.00000
    469       9.1375      0.00000
    470       9.1454      0.00000
    471       9.1662      0.00000
    472       9.1794      0.00000
    473       9.1813      0.00000
    474       9.1949      0.00000
    475       9.2153      0.00000
    476       9.2324      0.00000
    477       9.2533      0.00000
    478       9.2669      0.00000
    479       9.2876      0.00000
    480       9.2989      0.00000
    481       9.3014      0.00000
    482       9.3037      0.00000
    483       9.3198      0.00000
    484       9.3424      0.00000
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    494       9.4838      0.00000
    495       9.4891      0.00000
    496       9.5047      0.00000
    497       9.5166      0.00000
    498       9.5192      0.00000
    499       9.5374      0.00000
    500       9.5550      0.00000
    501       9.5627      0.00000
    502       9.5683      0.00000
    503       9.5781      0.00000
    504       9.6025      0.00000
    505       9.6141      0.00000
    506       9.6344      0.00000
    507       9.6471      0.00000
    508       9.6614      0.00000
    509       9.6751      0.00000
    510       9.6950      0.00000
    511       9.7075      0.00000
    512       9.7266      0.00000
    513       9.7887      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
 12.349 -15.039   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.039  18.335  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.530   0.026   0.020  10.257  -0.034  -0.027
 -0.065   0.083   0.026  -8.609  -0.053  -0.034  10.362   0.071
 -0.043   0.055   0.020  -0.053  -8.561  -0.027   0.071  10.298
 -0.029   0.037  10.257  -0.034  -0.027 -12.182   0.046   0.036
  0.082  -0.105  -0.034  10.362   0.071   0.046 -12.323  -0.095
  0.054  -0.069  -0.027   0.071  10.298   0.036  -0.095 -12.238
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.086   0.249   0.165  -0.037   0.109   0.072
  0.523   0.138  -0.081   0.232   0.153  -0.020   0.061   0.040
 -0.086  -0.081   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.381   0.113  -0.036   0.379   0.080
  0.165   0.153  -0.043   0.113   2.263  -0.030   0.080   0.306
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.080   0.306  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16640.71551-16640.73142-15259.21376    -0.00618    -0.00042     0.00135
  Hartree  5672.60364  5672.59313  6442.15987    -0.00485    -0.00009     0.00060
  E(xc)   -4017.36415 -4017.36431 -4012.62153    -0.00012    -0.00000     0.00000
  Local   -2162.74209 -2162.71869 -4252.32773     0.00841     0.00042    -0.00186
  n-local -2153.02263 -2153.02217 -2168.77751     0.00007    -0.00002     0.00002
  augment  1156.51389  1156.51598  1158.82935     0.00220     0.00001    -0.00000
  Kinetic 14975.48249 14975.48160 14923.99284    -0.00057     0.00009    -0.00008
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.26455   -49.26608   -47.97868    -0.00105    -0.00001     0.00003
  in kB     -48.17448   -48.17597   -46.91705    -0.00102    -0.00001     0.00003
  external pressure =      -47.76 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
 -----------------------------------------------------------------------------------------------
   0.939E+02 0.400E+01 0.108E+03   -.111E+03 0.541E+01 -.135E+03   0.175E+02 -.940E+01 0.267E+02   0.115E-03 -.215E-04 -.588E-04
   0.974E+02 0.880E+01 0.787E+02   -.115E+03 0.460E+00 -.107E+03   0.177E+02 -.926E+01 0.278E+02   0.247E-03 -.109E-03 0.345E-05
   0.138E+03 0.876E+01 0.128E+03   -.156E+03 0.680E+00 -.154E+03   0.177E+02 -.933E+01 0.256E+02   0.402E-03 -.360E-04 0.717E-03
   -.905E+02 0.189E+01 -.120E+03   0.107E+03 -.127E+02 0.147E+03   -.162E+02 0.108E+02 -.267E+02   -.117E-03 0.282E-04 -.161E-03
   -.146E+03 -.198E+02 -.821E+02   0.163E+03 0.922E+01 0.110E+03   -.166E+02 0.106E+02 -.279E+02   -.327E-03 -.795E-04 0.561E-03
   -.875E+02 -.169E+01 -.910E+02   0.104E+03 -.894E+01 0.119E+03   -.165E+02 0.106E+02 -.276E+02   -.155E-03 0.543E-04 -.424E-03
   -.504E+02 0.793E+02 0.108E+03   0.510E+02 -.992E+02 -.135E+03   -.628E+00 0.199E+02 0.267E+02   -.387E-04 0.110E-03 -.587E-04
   -.563E+02 0.799E+02 0.787E+02   0.572E+02 -.100E+03 -.107E+03   -.819E+00 0.199E+02 0.278E+02   -.294E-04 0.267E-03 0.476E-05
   -.768E+02 0.116E+03 0.128E+03   0.775E+02 -.136E+03 -.154E+03   -.761E+00 0.200E+02 0.256E+02   -.170E-03 0.368E-03 0.720E-03
   0.436E+02 -.793E+02 -.120E+03   -.424E+02 0.988E+02 0.147E+03   -.123E+01 -.194E+02 -.267E+02   0.335E-04 -.116E-03 -.161E-03
   0.901E+02 -.116E+03 -.821E+02   -.893E+02 0.136E+03 0.110E+03   -.918E+00 -.197E+02 -.279E+02   0.232E-03 -.244E-03 0.561E-03
   0.452E+02 -.749E+02 -.910E+02   -.442E+02 0.945E+02 0.119E+03   -.964E+00 -.196E+02 -.276E+02   0.300E-04 -.161E-03 -.423E-03
   -.435E+02 -.833E+02 0.108E+03   0.604E+02 0.938E+02 -.135E+03   -.169E+02 -.105E+02 0.267E+02   -.759E-04 -.887E-04 -.589E-04
   -.411E+02 -.887E+02 0.787E+02   0.580E+02 0.995E+02 -.107E+03   -.169E+02 -.107E+02 0.278E+02   -.217E-03 -.158E-03 0.440E-05
   -.617E+02 -.124E+03 0.128E+03   0.787E+02 0.135E+03 -.154E+03   -.169E+02 -.107E+02 0.256E+02   -.234E-03 -.331E-03 0.721E-03
   0.469E+02 0.774E+02 -.120E+03   -.644E+02 -.861E+02 0.147E+03   0.174E+02 0.863E+01 -.267E+02   0.841E-04 0.871E-04 -.161E-03
   0.558E+02 0.136E+03 -.821E+02   -.734E+02 -.146E+03 0.110E+03   0.175E+02 0.905E+01 -.279E+02   0.931E-04 0.323E-03 0.562E-03
   0.423E+02 0.766E+02 -.910E+02   -.597E+02 -.856E+02 0.119E+03   0.174E+02 0.895E+01 -.276E+02   0.125E-03 0.107E-03 -.425E-03
   -.937E+02 -.596E+01 0.935E+02   0.111E+03 -.338E+01 -.121E+03   -.177E+02 0.933E+01 0.271E+02   -.160E-03 0.491E-04 0.471E-03
   -.146E+03 -.204E+02 0.703E+02   0.164E+03 0.110E+02 -.977E+02   -.178E+02 0.941E+01 0.273E+02   -.219E-03 -.421E-04 -.555E-03
   -.966E+02 -.274E+01 0.123E+03   0.114E+03 -.677E+01 -.150E+03   -.174E+02 0.947E+01 0.263E+02   -.141E-03 0.658E-05 0.886E-04
   0.876E+02 -.297E+00 -.106E+03   -.104E+03 0.110E+02 0.133E+03   0.163E+02 -.107E+02 -.272E+02   0.979E-04 -.226E-04 0.151E-03
   0.122E+03 0.353E+01 -.130E+03   -.138E+03 0.716E+01 0.157E+03   0.165E+02 -.106E+02 -.263E+02   0.268E-03 -.348E-04 -.645E-03
   0.921E+02 0.455E+01 -.773E+02   -.109E+03 0.605E+01 0.106E+03   0.165E+02 -.106E+02 -.283E+02   0.279E-03 -.123E-03 -.126E-03
   0.520E+02 -.781E+02 0.935E+02   -.528E+02 0.982E+02 -.121E+03   0.777E+00 -.200E+02 0.271E+02   0.367E-04 -.162E-03 0.467E-03
   0.905E+02 -.116E+03 0.703E+02   -.914E+02 0.136E+03 -.977E+02   0.756E+00 -.201E+02 0.273E+02   0.144E-03 -.171E-03 -.552E-03
   0.507E+02 -.823E+02 0.123E+03   -.511E+02 0.102E+03 -.150E+03   0.483E+00 -.198E+02 0.263E+02   0.640E-04 -.125E-03 0.879E-04
   -.436E+02 0.760E+02 -.106E+03   0.424E+02 -.955E+02 0.133E+03   0.110E+01 0.195E+02 -.272E+02   -.292E-04 0.968E-04 0.151E-03
   -.640E+02 0.104E+03 -.130E+03   0.630E+02 -.123E+03 0.157E+03   0.912E+00 0.196E+02 -.263E+02   -.104E-03 0.253E-03 -.650E-03
   -.500E+02 0.775E+02 -.773E+02   0.491E+02 -.971E+02 0.106E+03   0.940E+00 0.196E+02 -.283E+02   -.333E-04 0.304E-03 -.128E-03
   0.417E+02 0.841E+02 0.935E+02   -.586E+02 -.948E+02 -.121E+03   0.169E+02 0.107E+02 0.271E+02   0.123E-03 0.114E-03 0.470E-03
   0.552E+02 0.136E+03 0.703E+02   -.723E+02 -.147E+03 -.977E+02   0.171E+02 0.107E+02 0.273E+02   0.755E-04 0.211E-03 -.552E-03
   0.459E+02 0.850E+02 0.123E+03   -.629E+02 -.953E+02 -.150E+03   0.169E+02 0.103E+02 0.263E+02   0.766E-04 0.119E-03 0.884E-04
   -.441E+02 -.757E+02 -.106E+03   0.615E+02 0.845E+02 0.133E+03   -.174E+02 -.877E+01 -.272E+02   -.682E-04 -.739E-04 0.151E-03
   -.579E+02 -.107E+03 -.130E+03   0.754E+02 0.116E+03 0.157E+03   -.174E+02 -.902E+01 -.263E+02   -.166E-03 -.215E-03 -.649E-03
   -.421E+02 -.820E+02 -.773E+02   0.596E+02 0.911E+02 0.106E+03   -.174E+02 -.897E+01 -.283E+02   -.247E-03 -.182E-03 -.128E-03
   -.637E+02 -.246E+02 0.164E+01   0.894E+02 0.439E+02 -.157E+01   -.257E+02 -.193E+02 -.788E-01   -.107E-03 -.585E-04 0.511E-04
   -.644E+02 -.202E+02 -.229E+02   0.899E+02 0.396E+02 0.225E+02   -.255E+02 -.194E+02 0.331E+00   -.256E-03 -.183E-03 -.372E-03
   -.646E+02 -.187E+02 0.224E+02   0.902E+02 0.380E+02 -.218E+02   -.255E+02 -.193E+02 -.480E+00   -.292E-03 -.206E-03 0.326E-03
   0.640E+02 0.247E+02 -.139E+02   -.898E+02 -.440E+02 0.139E+02   0.257E+02 0.193E+02 -.518E-03   0.162E-03 0.106E-03 0.183E-03
   0.645E+02 0.473E+01 -.444E+01   -.901E+02 -.253E+02 0.451E+01   0.256E+02 0.206E+02 -.655E-01   -.132E-04 -.271E-03 -.426E-05
   0.638E+02 0.243E+02 0.172E+02   -.896E+02 -.436E+02 -.170E+02   0.257E+02 0.193E+02 -.164E+00   0.155E-03 0.833E-04 -.195E-03
   0.532E+02 -.428E+02 0.164E+01   -.828E+02 0.555E+02 -.157E+01   0.296E+02 -.127E+02 -.787E-01   0.105E-03 -.628E-04 0.511E-04
   0.497E+02 -.456E+02 -.229E+02   -.793E+02 0.580E+02 0.225E+02   0.295E+02 -.124E+02 0.331E+00   0.286E-03 -.130E-03 -.375E-03
   0.485E+02 -.466E+02 0.224E+02   -.780E+02 0.591E+02 -.218E+02   0.294E+02 -.124E+02 -.480E+00   0.324E-03 -.151E-03 0.327E-03
   -.534E+02 0.431E+02 -.139E+02   0.831E+02 -.558E+02 0.139E+02   -.296E+02 0.126E+02 -.456E-03   -.174E-03 0.877E-04 0.181E-03
   -.364E+02 0.535E+02 -.444E+01   0.670E+02 -.654E+02 0.451E+01   -.307E+02 0.118E+02 -.655E-01   0.240E-03 0.122E-03 -.384E-05
   -.529E+02 0.431E+02 0.172E+02   0.825E+02 -.558E+02 -.170E+02   -.295E+02 0.126E+02 -.164E+00   -.151E-03 0.922E-04 -.196E-03
   0.105E+02 0.675E+02 0.164E+01   -.667E+01 -.994E+02 -.157E+01   -.382E+01 0.319E+02 -.788E-01   0.876E-06 0.122E-03 0.516E-04
   0.147E+02 0.659E+02 -.229E+02   -.106E+02 -.977E+02 0.225E+02   -.406E+01 0.318E+02 0.331E+00   -.257E-04 0.310E-03 -.375E-03
   0.161E+02 0.653E+02 0.224E+02   -.122E+02 -.971E+02 -.218E+02   -.396E+01 0.317E+02 -.480E+00   -.297E-04 0.355E-03 0.326E-03
   -.106E+02 -.678E+02 -.139E+02   0.676E+01 0.998E+02 0.139E+02   0.384E+01 -.319E+02 -.526E-03   0.106E-04 -.195E-03 0.182E-03
   -.282E+02 -.583E+02 -.444E+01   0.231E+02 0.907E+02 0.451E+01   0.508E+01 -.325E+02 -.656E-01   -.226E-03 0.152E-03 -.266E-05
   -.109E+02 -.674E+02 0.172E+02   0.707E+01 0.994E+02 -.170E+02   0.382E+01 -.319E+02 -.164E+00   -.534E-05 -.177E-03 -.197E-03
   -.867E+02 0.132E+02 0.449E+01   0.115E+03 0.167E+01 -.520E+01   -.284E+02 -.149E+02 0.708E+00   -.122E-03 -.566E-04 0.396E-04
   -.872E+02 0.126E+02 -.210E+02   0.115E+03 0.230E+01 0.201E+02   -.282E+02 -.149E+02 0.844E+00   -.210E-03 -.156E-03 -.300E-03
   -.902E+02 0.150E+02 0.252E+02   0.119E+03 -.186E+00 -.257E+02   -.285E+02 -.148E+02 0.568E+00   -.246E-03 -.151E-03 0.285E-03
   0.870E+02 -.135E+02 -.117E+02   -.116E+03 -.146E+01 0.109E+02   0.284E+02 0.149E+02 0.682E+00   0.133E-03 0.567E-04 0.201E-03
   0.690E+02 0.503E+01 -.167E+01   -.952E+02 -.212E+02 0.929E+00   0.267E+02 0.160E+02 0.753E+00   -.736E-05 0.217E-03 0.112E-05
   0.871E+02 -.136E+02 0.205E+02   -.116E+03 -.131E+01 -.212E+02   0.284E+02 0.149E+02 0.723E+00   0.129E-03 0.556E-04 -.198E-03
   0.319E+02 -.817E+02 0.449E+01   -.591E+02 0.989E+02 -.520E+01   0.271E+02 -.172E+02 0.708E+00   0.109E-03 -.771E-04 0.404E-04
   0.327E+02 -.819E+02 -.210E+02   -.597E+02 0.988E+02 0.201E+02   0.271E+02 -.170E+02 0.845E+00   0.242E-03 -.106E-03 -.298E-03
   0.321E+02 -.856E+02 0.252E+02   -.592E+02 0.103E+03 -.257E+02   0.271E+02 -.172E+02 0.568E+00   0.255E-03 -.140E-03 0.284E-03
   -.319E+02 0.821E+02 -.117E+02   0.590E+02 -.993E+02 0.109E+02   -.271E+02 0.172E+02 0.682E+00   -.114E-03 0.860E-04 0.202E-03
   -.388E+02 0.572E+02 -.167E+01   0.659E+02 -.719E+02 0.929E+00   -.272E+02 0.151E+02 0.753E+00   -.184E-03 -.120E-03 0.112E-05
   -.318E+02 0.822E+02 0.205E+02   0.589E+02 -.995E+02 -.212E+02   -.271E+02 0.172E+02 0.723E+00   -.111E-03 0.834E-04 -.198E-03
   0.548E+02 0.685E+02 0.449E+01   -.562E+02 -.101E+03 -.520E+01   0.131E+01 0.321E+02 0.708E+00   0.120E-04 0.134E-03 0.405E-04
   0.546E+02 0.692E+02 -.210E+02   -.557E+02 -.101E+03 0.201E+02   0.117E+01 0.319E+02 0.844E+00   -.288E-04 0.262E-03 -.301E-03
   0.581E+02 0.706E+02 0.252E+02   -.595E+02 -.103E+03 -.257E+02   0.140E+01 0.321E+02 0.568E+00   -.735E-05 0.290E-03 0.285E-03
   -.552E+02 -.686E+02 -.117E+02   0.565E+02 0.101E+03 0.109E+02   -.129E+01 -.321E+02 0.682E+00   -.175E-04 -.143E-03 0.201E-03
   -.301E+02 -.622E+02 -.167E+01   0.293E+02 0.930E+02 0.930E+00   0.518E+00 -.311E+02 0.753E+00   0.188E-03 -.108E-03 0.165E-05
   -.553E+02 -.686E+02 0.205E+02   0.567E+02 0.101E+03 -.212E+02   -.133E+01 -.321E+02 0.723E+00   -.168E-04 -.140E-03 -.199E-03
   -.238E-03 -.344E-03 0.301E+02   0.214E-03 0.367E-03 -.629E+02   0.249E-04 -.249E-04 0.329E+02   0.597E-06 -.628E-07 0.938E-04
   -.675E-04 -.502E-03 0.105E+03   0.258E-05 0.607E-03 -.138E+03   0.679E-04 -.109E-03 0.334E+02   -.424E-06 0.644E-06 0.519E-03
   0.453E-03 0.528E-03 0.825E+01   -.439E-03 -.555E-03 -.412E+02   -.170E-04 0.289E-04 0.329E+02   -.990E-06 -.106E-05 0.141E-03
   -.313E-03 -.170E-03 -.388E+02   0.320E-03 0.180E-03 0.517E+01   -.552E-05 -.140E-04 0.336E+02   -.454E-06 -.296E-06 -.494E-03
   0.492E-03 0.337E-03 0.514E+02   -.503E-03 -.350E-03 -.842E+02   0.776E-05 0.146E-04 0.329E+02   -.406E-06 -.479E-07 -.181E-03
   0.107E+03 0.471E+02 0.662E+01   -.105E+03 -.479E+02 -.654E+01   -.196E+01 0.793E+00 -.773E-01   0.540E-04 0.571E-04 0.813E-04
   0.118E+03 0.684E+02 -.727E+02   -.116E+03 -.690E+02 0.720E+02   -.198E+01 0.602E+00 0.758E+00   0.662E-04 0.181E-03 -.471E-03
   0.120E+03 0.727E+02 0.893E+02   -.118E+03 -.736E+02 -.885E+02   -.178E+01 0.905E+00 -.909E+00   0.121E-03 0.256E-03 0.477E-03
   -.108E+03 -.486E+02 -.307E+02   0.106E+03 0.493E+02 0.304E+02   0.197E+01 -.778E+00 0.376E+00   -.539E-04 -.187E-04 0.312E-03
   -.197E+03 -.200E+03 -.162E+02   0.193E+03 0.197E+03 0.161E+02   0.453E+01 0.317E+01 0.647E-01   -.704E-04 -.748E-03 -.725E-04
   -.108E+03 -.475E+02 0.442E+02   0.106E+03 0.484E+02 -.437E+02   0.195E+01 -.825E+00 -.544E+00   -.741E-04 -.665E-04 -.312E-03
   -.944E+02 0.692E+02 0.662E+01   0.941E+02 -.671E+02 -.654E+01   0.293E+00 -.209E+01 -.772E-01   -.762E-04 0.180E-04 0.806E-04
   -.118E+03 0.680E+02 -.727E+02   0.118E+03 -.660E+02 0.720E+02   0.468E+00 -.202E+01 0.758E+00   -.190E-03 -.307E-04 -.471E-03
   -.123E+03 0.678E+02 0.893E+02   0.123E+03 -.658E+02 -.885E+02   0.104E+00 -.199E+01 -.909E+00   -.281E-03 -.188E-04 0.474E-03
   0.961E+02 -.693E+02 -.307E+02   -.958E+02 0.673E+02 0.304E+02   -.310E+00 0.209E+01 0.376E+00   0.431E-04 -.377E-04 0.311E-03
   0.272E+03 -.708E+02 -.162E+02   -.267E+03 0.685E+02 0.161E+02   -.501E+01 0.234E+01 0.648E-01   0.675E-03 0.311E-03 -.705E-04
   0.951E+02 -.697E+02 0.442E+02   -.948E+02 0.676E+02 -.437E+02   -.263E+00 0.211E+01 -.544E+00   0.949E-04 -.293E-04 -.313E-03
   -.128E+02 -.116E+03 0.662E+01   0.111E+02 0.115E+03 -.654E+01   0.167E+01 0.130E+01 -.772E-01   0.229E-04 -.754E-04 0.818E-04
   0.233E+00 -.136E+03 -.727E+02   -.177E+01 0.135E+03 0.720E+02   0.151E+01 0.141E+01 0.758E+00   0.120E-03 -.147E-03 -.472E-03
   0.285E+01 -.141E+03 0.893E+02   -.453E+01 0.139E+03 -.885E+02   0.167E+01 0.109E+01 -.909E+00   0.161E-03 -.234E-03 0.477E-03
   0.120E+02 0.118E+03 -.307E+02   -.103E+02 -.117E+03 0.304E+02   -.166E+01 -.132E+01 0.376E+00   0.126E-04 0.556E-04 0.313E-03
   -.748E+02 0.271E+03 -.162E+02   0.741E+02 -.265E+03 0.161E+02   0.481E+00 -.551E+01 0.648E-01   -.604E-03 0.433E-03 -.682E-04
   0.128E+02 0.117E+03 0.442E+02   -.111E+02 -.116E+03 -.437E+02   -.169E+01 -.128E+01 -.544E+00   -.203E-04 0.972E-04 -.314E-03
   0.102E-02 0.440E-03 -.104E+03   -.102E-02 -.432E-03 0.103E+03   -.111E-04 -.807E-05 0.619E+00   0.137E-06 0.760E-06 -.237E-03
   0.991E-03 0.263E-03 -.262E+01   -.979E-03 -.258E-03 0.400E+01   -.190E-04 -.315E-05 -.145E+01   0.129E-05 -.297E-05 0.760E-03
   0.104E-02 0.581E-03 -.317E+02   -.102E-02 -.571E-03 0.320E+02   -.186E-04 -.903E-05 -.396E+00   0.433E-06 -.180E-06 -.410E-03
   -.146E-02 0.692E-04 0.607E+00   0.144E-02 -.539E-04 -.136E+01   0.179E-04 -.165E-04 0.911E+00   0.150E-05 -.133E-06 -.751E-04
   -.138E-02 0.114E-03 0.840E+02   0.137E-02 -.954E-04 -.833E+02   0.183E-04 -.142E-04 -.764E+00   0.199E-06 0.372E-06 0.433E-03
   -.140E-02 0.160E-03 0.729E+02   0.138E-02 -.146E-03 -.729E+02   0.232E-04 -.158E-04 -.800E-01   -.400E-06 0.437E-06 -.353E-03
   -.890E-03 -.436E-03 -.703E+02   0.875E-03 0.427E-03 0.702E+02   0.183E-04 0.805E-05 0.131E+00   -.511E-06 0.119E-05 0.444E-03
   -.127E-02 -.369E-03 -.913E+02   0.125E-02 0.356E-03 0.907E+02   0.247E-04 0.121E-04 0.608E+00   0.148E-05 0.135E-05 -.394E-03
   -.101E-02 -.110E-03 0.155E+01   0.990E-03 0.111E-03 -.792E+00   0.181E-04 -.339E-05 -.890E+00   -.731E-06 -.626E-06 -.670E-04
   0.144E-02 -.140E-03 0.350E+02   -.142E-02 0.124E-03 -.353E+02   -.223E-04 0.176E-04 0.437E+00   0.699E-06 -.313E-06 0.545E-03
   0.145E-02 -.541E-03 -.431E+01   -.143E-02 0.526E-03 0.307E+01   -.193E-04 0.251E-04 0.132E+01   -.160E-05 -.186E-05 -.799E-03
   0.115E-02 -.345E-03 0.105E+03   -.115E-02 0.321E-03 -.105E+03   -.130E-04 0.230E-04 -.606E+00   0.547E-06 -.147E-05 0.138E-03
   0.942E+01 0.414E+02 0.253E+01   -.104E+02 -.406E+02 -.238E+01   0.998E+00 -.713E+00 -.147E+00   0.194E-04 -.216E-05 0.434E-04
   0.160E+02 0.412E+02 -.207E+02   -.170E+02 -.405E+02 0.204E+02   0.120E+01 -.756E+00 0.270E+00   0.581E-04 -.107E-04 -.248E-03
   0.176E+02 0.417E+02 0.230E+02   -.185E+02 -.410E+02 -.223E+02   0.110E+01 -.855E+00 -.635E+00   0.964E-04 -.122E-05 0.236E-03
   -.956E+01 -.417E+02 -.108E+02   0.106E+02 0.409E+02 0.108E+02   -.105E+01 0.729E+00 0.693E-01   -.342E-04 -.484E-05 0.157E-03
   -.380E+02 -.387E+02 -.337E+01   0.401E+02 0.385E+02 0.359E+01   -.197E+01 0.246E+00 -.196E+00   0.736E-04 0.151E-03 0.298E-05
   -.972E+01 -.417E+02 0.160E+02   0.107E+02 0.410E+02 -.157E+02   -.102E+01 0.765E+00 -.354E+00   -.387E-04 -.283E-05 -.167E-03
   -.405E+02 -.125E+02 0.253E+01   0.404E+02 0.113E+02 -.238E+01   0.118E+00 0.122E+01 -.147E+00   -.841E-05 0.186E-04 0.434E-04
   -.437E+02 -.673E+01 -.207E+02   0.436E+02 0.553E+01 0.204E+02   0.532E-01 0.142E+01 0.270E+00   -.188E-04 0.529E-04 -.246E-03
   -.449E+02 -.563E+01 0.230E+02   0.447E+02 0.450E+01 -.223E+02   0.189E+00 0.138E+01 -.635E+00   -.452E-04 0.834E-04 0.233E-03
   0.409E+02 0.126E+02 -.108E+02   -.407E+02 -.113E+02 0.108E+02   -.107E+00 -.127E+01 0.693E-01   0.201E-04 -.264E-04 0.156E-03
   0.526E+02 -.136E+02 -.337E+01   -.534E+02 0.155E+02 0.359E+01   0.772E+00 -.183E+01 -.196E+00   -.165E-03 -.165E-04 0.226E-05
   0.410E+02 0.125E+02 0.160E+02   -.409E+02 -.112E+02 -.157E+02   -.152E+00 -.127E+01 -.354E+00   0.220E-04 -.324E-04 -.167E-03
   0.311E+02 -.288E+02 0.253E+01   -.300E+02 0.293E+02 -.238E+01   -.112E+01 -.508E+00 -.147E+00   -.113E-04 -.163E-04 0.432E-04
   0.277E+02 -.345E+02 -.207E+02   -.266E+02 0.350E+02 0.204E+02   -.126E+01 -.664E+00 0.270E+00   -.370E-04 -.422E-04 -.245E-03
   0.273E+02 -.361E+02 0.230E+02   -.263E+02 0.365E+02 -.223E+02   -.129E+01 -.527E+00 -.635E+00   -.511E-04 -.827E-04 0.234E-03
   -.313E+02 0.291E+02 -.108E+02   0.302E+02 -.296E+02 0.108E+02   0.116E+01 0.543E+00 0.693E-01   0.128E-04 0.319E-04 0.157E-03
   -.145E+02 0.523E+02 -.337E+01   0.133E+02 -.540E+02 0.359E+01   0.120E+01 0.158E+01 -.196E+00   0.944E-04 -.136E-03 0.306E-05
   -.313E+02 0.293E+02 0.160E+02   0.301E+02 -.298E+02 -.157E+02   0.117E+01 0.502E+00 -.354E+00   0.173E-04 0.350E-04 -.169E-03
   0.295E-04 0.900E-04 -.796E+02   -.335E-04 -.924E-04 0.875E+02   0.330E-05 0.276E-05 -.789E+01   -.141E-06 -.228E-07 -.207E-04
   0.272E-04 -.606E-04 -.947E+02   -.256E-04 0.647E-04 0.102E+03   0.789E-06 -.485E-05 -.783E+01   -.135E-06 -.926E-07 -.992E-04
   -.503E-05 0.765E-04 -.728E+02   0.351E-05 -.806E-04 0.806E+02   -.559E-06 0.444E-05 -.783E+01   -.161E-07 -.110E-07 -.392E-04
   -.528E-05 -.586E-04 -.759E+02   0.119E-04 0.600E-04 0.838E+02   -.532E-05 -.220E-05 -.786E+01   0.749E-07 -.354E-07 0.488E-04
   -.708E-04 0.348E-04 -.675E+02   0.873E-04 -.455E-04 0.753E+02   -.168E-04 0.139E-04 -.780E+01   -.355E-07 0.133E-06 0.477E-04
 -----------------------------------------------------------------------------------------------
   0.220E-03 0.145E-03 -.124E+03   0.522E-12 0.305E-12 0.455E-12   -.202E-03 -.171E-03 0.124E+03   0.833E-05 -.174E-04 0.222E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83786      0.67925      0.42644        -0.022374      0.014570     -0.039024
      2.83211      0.67931      7.35544        -0.100324      0.002717     -0.131564
      2.83870      0.67046     14.22831        -0.082168      0.103121     -0.126821
      1.86859      7.54799      6.38812         0.024274     -0.053199     -0.002686
      1.92888      7.55574     13.27408         0.156367      0.069566      0.103996
      1.87433      7.54873     20.19772         0.037038     -0.005820      0.090934
      7.54499      2.11803      0.42645        -0.001424     -0.026683     -0.039056
      7.54781      2.11302      7.35544         0.047813     -0.088253     -0.131586
      7.55219      2.12315     14.22832        -0.048214     -0.122738     -0.126831
     -2.69497      6.11666      6.38812         0.033935      0.047622     -0.002679
     -2.73183      6.16500     13.27409        -0.138421      0.100636      0.104002
     -2.69849      6.12126     20.19772        -0.013481      0.035012      0.090976
      3.94539      5.47513      0.42644         0.023811      0.012098     -0.039038
      3.94832      5.48008      7.35544         0.052518      0.085530     -0.131577
      3.93736      5.47880     14.22831         0.130381      0.019607     -0.126808
      0.82638      2.88017      6.38812        -0.058194      0.005589     -0.002720
      0.80295      2.82408     13.27408        -0.017948     -0.170215      0.103995
      0.82416      2.87482     20.19772        -0.023581     -0.029178      0.090969
      1.94081      7.59360      3.88992         0.044191     -0.003630     -0.110864
      1.99274      7.60004     10.81139         0.162035      0.049455     -0.126748
      1.93537      7.59244     17.69893         0.025641     -0.042715     -0.001021
      2.90474      0.72422      2.92632        -0.020084      0.018480      0.024471
      2.90208      0.71386      9.85752        -0.068316      0.087807      0.132018
      2.89937      0.72401     16.72990        -0.114108      0.008754      0.156300
     -2.77059      6.15641      3.88993        -0.018961      0.040101     -0.110888
     -2.80213      6.19815     10.81140        -0.123857      0.115617     -0.126775
     -2.76686      6.15228     17.69894         0.024154      0.043577     -0.001032
      7.47259      2.15347      2.92632        -0.005962     -0.026655      0.024505
      7.48290      2.15634      9.85752        -0.041891     -0.103050      0.132024
      7.47546      2.14893     16.72991         0.049483     -0.103230      0.156345
      0.82977      2.79481      3.88992        -0.025232     -0.036452     -0.110848
      0.80939      2.74662     10.81139        -0.038193     -0.165075     -0.126781
      0.83148      2.80011     17.69894        -0.049811     -0.000862     -0.001021
      3.95090      5.39472      2.92632         0.026056      0.008160      0.024487
      3.94326      5.40221      9.85752         0.110177      0.015239      0.132015
      3.95339      5.39948     16.72990         0.064647      0.094461      0.156323
     -0.84810      4.02903      1.67371         0.052037      0.040541     -0.004692
     -0.84761      4.02901      8.60291         0.048165      0.003498     -0.039987
     -0.84762      4.02888     15.47627         0.049544      0.011404      0.042048
      5.62438      4.24379      5.13875        -0.056829     -0.038163     -0.040328
      5.62199      4.23846     12.03874         0.016006      0.055859      0.006176
      5.62390      4.24344     18.94332        -0.051560     -0.036417      0.031218
      1.71088      5.52341      1.67371        -0.061113      0.024789     -0.004694
      1.71065      5.52385      8.60291        -0.027098      0.039962     -0.039986
      1.71077      5.52390     15.47627        -0.034624      0.037199      0.042049
      3.06474      2.74897      5.13875         0.061399     -0.030110     -0.040330
      3.07055      2.74956     12.03874        -0.056391     -0.014069      0.006175
      3.06528      2.74873     18.94331         0.057305     -0.026437      0.031218
     -0.86279      6.99237      1.67371         0.009085     -0.065313     -0.004692
     -0.86305      6.99196      8.60291        -0.021070     -0.043461     -0.040006
     -0.86316      6.99203     15.47627        -0.014912     -0.048558      0.042041
      5.63912      1.27966      5.13875        -0.004624      0.068262     -0.040328
      5.63570      1.28439     12.03874         0.040377     -0.041802      0.006166
      5.63906      1.28025     18.94332        -0.005748      0.062814      0.031213
      5.02345      1.03129      1.63000         0.056074      0.007504     -0.005425
      5.01878      1.03019      8.56065        -0.010157     -0.001090     -0.016983
      5.02004      1.02905     15.43220         0.038762     -0.005491      0.024450
     -0.24707      7.24100      5.09433        -0.062299     -0.008180     -0.050835
     -0.22591      7.24622     11.99591         0.487088     -0.114077      0.008980
     -0.24722      7.24183     18.90048        -0.069147     -0.009394      0.040120
      6.14732      3.83479      1.62999        -0.034559      0.044821     -0.005429
      6.15060      3.83129      8.56065         0.006025     -0.008247     -0.016957
      6.15096      3.83295     15.43219        -0.014667      0.036348      0.024447
     -1.37128      4.43794      5.09433         0.038266     -0.049883     -0.050839
     -1.38638      4.45366     11.99590        -0.144718      0.478833      0.008987
     -1.37192      4.43741     18.90047         0.042746     -0.055211      0.040128
      3.15748      3.40633      1.63000        -0.021539     -0.052319     -0.005426
      3.15886      3.41092      8.56065         0.004123      0.009362     -0.016963
      3.15725      3.41040     15.43220        -0.024141     -0.030825      0.024451
      1.61834      4.86588      5.09433         0.024061      0.058030     -0.050835
      1.61229      4.84495     11.99591        -0.342323     -0.364784      0.008985
      1.61913      4.86559     18.90047         0.026441      0.064615      0.040127
      0.00000     -0.00000      1.90293         0.000001     -0.000002     -0.011724
     -4.77608      8.27241     15.72356         0.000002     -0.000003      0.156725
     -0.00000      0.00000      5.36168        -0.000004      0.000002     -0.061936
      0.00000     -0.00000      8.81406         0.000001     -0.000004     -0.119823
     -0.00000      0.00000     19.17802        -0.000004      0.000002      0.039671
      1.19632      2.07136      1.65386         0.001244      0.010548      0.004014
      1.20216      2.08451      8.51787        -0.042230     -0.049846      0.107472
      1.19280      2.06688     15.52532        -0.010070     -0.021074     -0.114546
      3.58012      6.20054      5.08662         0.004870     -0.002689      0.074041
      3.49096      6.04122     12.03266        -0.012717     -0.198832      0.006526
      3.57963      6.20148     18.95548        -0.006693     -0.018124     -0.068730
      7.16015      0.00036      1.65386        -0.009748     -0.004195      0.004021
      7.14584     -0.00116      8.51787         0.064277     -0.011641      0.107471
      2.38971      8.27197     15.52532         0.023287      0.001828     -0.114550
      2.39226      0.00020      5.08662        -0.000106      0.005556      0.074039
      2.57482      0.00265     12.03265         0.178566      0.088395      0.006528
     -2.38438      8.27172     18.95547         0.019039      0.003262     -0.068728
     -3.58039      6.20069      1.65386         0.008513     -0.006351      0.004020
     -3.57192      6.18906      8.51787        -0.022056      0.061485      0.107470
     -3.58251      6.20598     15.52532        -0.013223      0.019249     -0.114547
     -1.19631      2.07166      5.08662        -0.004767     -0.002864      0.074042
     -1.28970      2.22854     12.03266        -0.165853      0.110451      0.006545
     -1.19525      2.07162     18.95548        -0.012347      0.014862     -0.068734
     -0.00000      5.51494      6.81208        -0.000006      0.000000      0.095388
     -0.00000      5.51494     13.81152        -0.000005     -0.000000     -0.070829
     -0.00000      5.51494     20.68038        -0.000001      0.000001     -0.034341
      4.77608      2.75747      6.79422         0.000002     -0.000001      0.155778
      4.77608      2.75747     13.77448         0.000003      0.000005     -0.040772
      4.77608      2.75747     20.65948        -0.000001     -0.000001     -0.027342
      4.77608      2.75747      3.37773         0.000002      0.000001      0.038208
      4.77608      2.75747     10.27105         0.000002      0.000000      0.009895
      4.77608      2.75747     17.24672        -0.000000     -0.000003     -0.134860
      0.00000      5.51494      3.35801        -0.000002      0.000002      0.058869
      0.00000      5.51494     10.23671        -0.000000      0.000009      0.081394
      0.00000      5.51494     17.22615        -0.000005     -0.000003     -0.115053
      3.67233      0.24931      1.66384        -0.006326      0.030228      0.007911
      3.66408      0.24923      8.58621         0.226340     -0.057353     -0.019280
      3.66631      0.25020     15.47586         0.243637     -0.088607      0.012773
      1.10414      8.02293      5.12190        -0.030826     -0.016973      0.045160
      1.13354      8.03380     12.03053         0.117699     -0.034373      0.021087
      1.10384      8.02298     18.94033        -0.002635     -0.008385     -0.038339
      7.50009      3.05567      1.66384        -0.023016     -0.020576      0.007913
      7.50428      3.04857      8.58622        -0.063488      0.224663     -0.019325
      7.50233      3.05002     15.47586        -0.045085      0.255275      0.012726
     -2.72406      5.21716      5.12190         0.030119     -0.018178      0.045181
     -2.74817      5.23718     12.03053        -0.029051      0.119114      0.021095
     -2.72395      5.21687     18.94033         0.008590      0.001936     -0.038376
      3.15582      4.96742      1.66384         0.029328     -0.009649      0.007912
      3.15988      4.97461      8.58622        -0.162802     -0.167325     -0.019325
      3.15959      4.97219     15.47586        -0.198533     -0.166706      0.012717
      1.61991      3.30473      5.12190         0.000717      0.035170      0.045176
      1.61463      3.27383     12.03053        -0.088634     -0.084738      0.021105
      1.62011      3.30497     18.94033        -0.005963      0.006472     -0.038382
     -0.00000      0.00000      6.33853        -0.000001      0.000001      0.044492
      0.00000     -0.00000      9.78812         0.000002     -0.000001     -0.016728
     -0.00000      0.00000     20.15764        -0.000002      0.000001     -0.028325
     -4.77608      8.27241      2.88122         0.000001     -0.000001      0.005922
     -4.77608      8.27241     16.70412        -0.000000      0.000004     -0.029923
 -----------------------------------------------------------------------------------
    total drift:                                0.000026     -0.000044      0.000901


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.53827383 eV

  energy  without entropy=     -926.53827383  energy(sigma->0) =     -926.53827383
 
 d Force = 0.8965751E-01[ 0.648E-01, 0.114E+00]  d Energy = 0.8977842E-01-0.121E-03
 d Force =-0.2111519E+02[-0.211E+02,-0.211E+02]  d Ewald  =-0.2111586E+02 0.675E-03


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.089778  1 .order   -0.089658   -0.114491   -0.064824
  (g-gl).g = 0.102E+00      g.g   = 0.105E+00  gl.gl    = 0.128E+00
 g(Force)  = 0.105E+00   g(Stress)= 0.000E+00 ortho     = 0.131E-03
 gamma     =   0.79545
 trial     =   1.09041
 opt step  =   2.51359  (harmonic =   2.51359) maximal distance =0.05701544
 next E    =  -926.580457   (d E  =  -0.13196)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60873.53 KBytes
  max/ min on nodes  :       5697.91       4752.50

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   16.03: real time   16.14


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.46
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.3278830E-01  (-0.2824178E+01)
 number of electron     855.9999982 magnetization 
 augmentation part      122.2183918 magnetization 

 Broyden mixing:
  rms(total) = 0.19846E+00    rms(broyden)= 0.19814E+00
  rms(prec ) = 0.20186E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48512.56095269
  -Hartree energ DENC   =    -17808.66090360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.66510807
  PAW double counting   =    101526.20744069  -101520.43277073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8026.64766053
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.50548524 eV

  energy without entropy =     -926.50548524  energy(sigma->0) =     -926.50548524


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.12: real time    1.12

 eigenvalue-minimisations  :  4113
 total energy-change (2. order) :-0.8530590E-01  (-0.1134069E+00)
 number of electron     855.9999982 magnetization 
 augmentation part      122.2113496 magnetization 

 Broyden mixing:
  rms(total) = 0.67675E-01    rms(broyden)= 0.67457E-01
  rms(prec ) = 0.70229E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0160
  1.0160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48512.56095269
  -Hartree energ DENC   =    -17811.05854831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.84470617
  PAW double counting   =    101832.65966094  -101826.91777039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.48214042
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.59079114 eV

  energy without entropy =     -926.59079114  energy(sigma->0) =     -926.59079114


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.30: real time    1.31

 eigenvalue-minimisations  :  5203
 total energy-change (2. order) : 0.7642750E-02  (-0.4252191E-02)
 number of electron     855.9999982 magnetization 
 augmentation part      122.2106008 magnetization 

 Broyden mixing:
  rms(total) = 0.43113E-01    rms(broyden)= 0.43081E-01
  rms(prec ) = 0.44897E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7012
  1.0516  2.3507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48512.56095269
  -Hartree energ DENC   =    -17811.67493249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.88404888
  PAW double counting   =    101886.41702595  -101880.72344291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.84914868
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.58314839 eV

  energy without entropy =     -926.58314839  energy(sigma->0) =     -926.58314839


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.15: real time    1.16

 eigenvalue-minimisations  :  4328
 total energy-change (2. order) : 0.7616514E-03  (-0.3192606E-02)
 number of electron     855.9999982 magnetization 
 augmentation part      122.2148331 magnetization 

 Broyden mixing:
  rms(total) = 0.20748E-01    rms(broyden)= 0.20733E-01
  rms(prec ) = 0.22095E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3020
  2.3015  0.9943  0.6103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48512.56095269
  -Hartree energ DENC   =    -17811.67989187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.89058698
  PAW double counting   =    101960.03377048  -101954.40834526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.78180794
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.58238674 eV

  energy without entropy =     -926.58238674  energy(sigma->0) =     -926.58238674


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.05: real time    1.06
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.46: real time    1.46

 eigenvalue-minimisations  :  6066
 total energy-change (2. order) : 0.1070550E-02  (-0.1857178E-03)
 number of electron     855.9999982 magnetization 
 augmentation part      122.2135024 magnetization 

 Broyden mixing:
  rms(total) = 0.12523E-01    rms(broyden)= 0.12522E-01
  rms(prec ) = 0.13320E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4533
  2.5105  1.1998  1.1998  0.9032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48512.56095269
  -Hartree energ DENC   =    -17811.69166571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.89419831
  PAW double counting   =    101964.96711468  -101959.34345832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.77080602
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.58131619 eV

  energy without entropy =     -926.58131619  energy(sigma->0) =     -926.58131619


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.19: real time    1.20

 eigenvalue-minimisations  :  4503
 total energy-change (2. order) : 0.8727316E-04  (-0.4820026E-03)
 number of electron     855.9999982 magnetization 
 augmentation part      122.2108167 magnetization 

 Broyden mixing:
  rms(total) = 0.56687E-02    rms(broyden)= 0.56561E-02
  rms(prec ) = 0.60902E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3610
  2.5097  1.2370  1.0462  1.0061  1.0061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48512.56095269
  -Hartree energ DENC   =    -17811.69167470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.90101820
  PAW double counting   =    101982.17343306  -101976.54653768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.78076867
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.58122892 eV

  energy without entropy =     -926.58122892  energy(sigma->0) =     -926.58122892


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




----------------------------------------- Iteration    9(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.96: real time    0.96
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.36: real time    1.37

 eigenvalue-minimisations  :  5497
 total energy-change (2. order) : 0.1119367E-03  (-0.3961517E-04)
 number of electron     855.9999982 magnetization 
 augmentation part      122.2108821 magnetization 

 Broyden mixing:
  rms(total) = 0.17422E-02    rms(broyden)= 0.17417E-02
  rms(prec ) = 0.18883E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4376
  2.7584  1.7369  1.0667  1.0667  0.9983  0.9983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48512.56095269
  -Hartree energ DENC   =    -17811.57352746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.89481522
  PAW double counting   =    101981.14616426  -101975.52036599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.89150388
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.58111698 eV

  energy without entropy =     -926.58111698  energy(sigma->0) =     -926.58111698


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




----------------------------------------- Iteration    9(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.03: real time    1.03
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.43: real time    1.44

 eigenvalue-minimisations  :  6001
 total energy-change (2. order) :-0.8127550E-05  (-0.1711218E-04)
 number of electron     855.9999982 magnetization 
 augmentation part      122.2110634 magnetization 

 Broyden mixing:
  rms(total) = 0.12535E-02    rms(broyden)= 0.12519E-02
  rms(prec ) = 0.13432E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3825
  2.7049  1.8043  1.0216  1.0216  1.1971  1.0206  0.9072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48512.56095269
  -Hartree energ DENC   =    -17811.49380832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.89223878
  PAW double counting   =    101981.63002730  -101976.00333404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.96954970
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.58112511 eV

  energy without entropy =     -926.58112511  energy(sigma->0) =     -926.58112511


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.91: real time    0.91
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.32: real time    1.32

 eigenvalue-minimisations  :  5154
 total energy-change (2. order) : 0.2262095E-06  (-0.4544672E-05)
 number of electron     855.9999982 magnetization 
 augmentation part      122.2109998 magnetization 

 Broyden mixing:
  rms(total) = 0.35015E-03    rms(broyden)= 0.34974E-03
  rms(prec ) = 0.38287E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5338
  3.1466  2.0957  2.0957  1.0258  1.0258  0.9785  0.9785  0.9236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48512.56095269
  -Hartree energ DENC   =    -17811.49555763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.89286366
  PAW double counting   =    101981.37711190  -101975.75054932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.96829436
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.58112488 eV

  energy without entropy =     -926.58112488  energy(sigma->0) =     -926.58112488


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




----------------------------------------- Iteration    9(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.67: real time    0.67
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.07: real time    1.08

 eigenvalue-minimisations  :  3514
 total energy-change (2. order) :-0.2284709E-05  (-0.1341896E-05)
 number of electron     855.9999982 magnetization 
 augmentation part      122.2110833 magnetization 

 Broyden mixing:
  rms(total) = 0.12779E-03    rms(broyden)= 0.12763E-03
  rms(prec ) = 0.14217E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4897
  3.1950  2.3228  1.7472  1.0297  1.0297  1.1402  0.8662  1.0385  1.0385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48512.56095269
  -Hartree energ DENC   =    -17811.47646971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.89257799
  PAW double counting   =    101980.73493189  -101975.10990916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.98555905
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.58112717 eV

  energy without entropy =     -926.58112717  energy(sigma->0) =     -926.58112717


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




----------------------------------------- Iteration    9(  11)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.55: real time    0.55
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.90: real time    0.91

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.4328176E-06  (-0.5158125E-06)
 number of electron     855.9999982 magnetization 
 augmentation part      122.2110833 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48512.56095269
  -Hartree energ DENC   =    -17811.47150003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.89247654
  PAW double counting   =    101980.71752040  -101975.09254645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.99037894
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.58112760 eV

  energy without entropy =     -926.58112760  energy(sigma->0) =     -926.58112760


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




 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 -71.3201       2 -71.5386       3 -71.6142       4 -71.3987       5 -71.8705
       6 -71.3198       7 -71.3201       8 -71.5386       9 -71.6142      10 -71.3987
      11 -71.8705      12 -71.3198      13 -71.3201      14 -71.5386      15 -71.6142
      16 -71.3987      17 -71.8705      18 -71.3198      19 -71.3618      20 -71.8938
      21 -71.4075      22 -71.2963      23 -71.5979      24 -71.4813      25 -71.3617
      26 -71.8938      27 -71.4075      28 -71.2963      29 -71.5979      30 -71.4812
      31 -71.3618      32 -71.8938      33 -71.4075      34 -71.2963      35 -71.5979
      36 -71.4812      37 -71.5417      38 -71.8291      39 -71.8169      40 -71.6121
      41 -72.0811      42 -71.5991      43 -71.5417      44 -71.8291      45 -71.8169
      46 -71.6121      47 -72.0812      48 -71.5991      49 -71.5417      50 -71.8291
      51 -71.8169      52 -71.6121      53 -72.0812      54 -71.5991      55 -71.5190
      56 -71.7424      57 -71.7145      58 -71.5937      59 -72.1969      60 -71.5868
      61 -71.5190      62 -71.7424      63 -71.7145      64 -71.5937      65 -72.1968
      66 -71.5868      67 -71.5190      68 -71.7424      69 -71.7145      70 -71.5937
      71 -72.1968      72 -71.5868      73 -70.9921      74 -71.0990      75 -71.0705
      76 -71.3345      77 -71.0389      78 -44.4228      79 -44.6542      80 -44.6016
      81 -44.5005      82 -45.2898      83 -44.4860      84 -44.4228      85 -44.6542
      86 -44.6016      87 -44.5004      88 -45.2898      89 -44.4860      90 -44.4228
      91 -44.6542      92 -44.6016      93 -44.5005      94 -45.2898      95 -44.4860
      96 -44.8869      97 -45.1999      98 -44.7602      99 -44.8031     100 -44.9071
     101 -44.6555     102 -44.7511     103 -45.0029     104 -44.8854     105 -44.6721
     106 -45.0892     107 -44.8055     108 -86.3412     109 -86.5867     110 -86.5609
     111 -86.4084     112 -86.9328     113 -86.3966     114 -86.3412     115 -86.5867
     116 -86.5609     117 -86.4083     118 -86.9328     119 -86.3965     120 -86.3412
     121 -86.5867     122 -86.5609     123 -86.4084     124 -86.9328     125 -86.3965
     126 -35.7855     127 -36.2163     128 -35.7567     129 -35.7104     130 -35.8267
 
 
 
 E-fermi :   2.2093     XC(G=0):  -9.9322     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4287      2.00000
      2     -36.4280      2.00000
      3     -36.4280      2.00000
      4     -36.3116      2.00000
      5     -36.2111      2.00000
      6     -36.1186      2.00000
      7     -36.0330      2.00000
      8     -35.9967      2.00000
      9     -35.9927      2.00000
     10     -35.9247      2.00000
     11     -35.9223      2.00000
     12     -35.8693      2.00000
     13     -35.8601      2.00000
     14     -35.7903      2.00000
     15     -35.7808      2.00000
     16     -35.7783      2.00000
     17     -35.7783      2.00000
     18     -35.7740      2.00000
     19     -35.7282      2.00000
     20     -35.7253      2.00000
     21     -35.7253      2.00000
     22     -35.6241      2.00000
     23     -35.6214      2.00000
     24     -35.6214      2.00000
     25     -35.6097      2.00000
     26     -35.6070      2.00000
     27     -35.6070      2.00000
     28     -35.5466      2.00000
     29     -35.5440      2.00000
     30     -35.5440      2.00000
     31     -18.6625      2.00000
     32     -18.6325      2.00000
     33     -18.6325      2.00000
     34     -18.3806      2.00000
     35     -18.3398      2.00000
     36     -18.3398      2.00000
     37     -18.3359      2.00000
     38     -18.2749      2.00000
     39     -18.2749      2.00000
     40     -18.1859      2.00000
     41     -18.1661      2.00000
     42     -18.1308      2.00000
     43     -18.1308      2.00000
     44     -18.1059      2.00000
     45     -18.1059      2.00000
     46     -18.0674      2.00000
     47     -17.9852      2.00000
     48     -17.9852      2.00000
     49     -17.7603      2.00000
     50     -17.7574      2.00000
     51     -17.7574      2.00000
     52     -17.6860      2.00000
     53     -17.5762      2.00000
     54     -17.5489      2.00000
     55     -17.5108      2.00000
     56     -17.5108      2.00000
     57     -17.5006      2.00000
     58     -17.4367      2.00000
     59     -17.4367      2.00000
     60     -17.3828      2.00000
     61     -17.3828      2.00000
     62     -17.3704      2.00000
     63     -17.3462      2.00000
     64     -17.3462      2.00000
     65     -17.2291      2.00000
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    307      -0.4561      2.00000
    308      -0.4369      2.00000
    309      -0.4127      2.00000
    310      -0.4057      2.00000
    311      -0.3968      2.00000
    312      -0.3839      2.00000
    313      -0.3695      2.00000
    314      -0.3628      2.00000
    315      -0.3492      2.00000
    316      -0.3480      2.00000
    317      -0.3195      2.00000
    318      -0.3057      2.00000
    319      -0.2892      2.00000
    320      -0.2797      2.00000
    321      -0.2696      2.00000
    322      -0.2650      2.00000
    323      -0.2485      2.00000
    324      -0.2357      2.00000
    325      -0.2063      2.00000
    326      -0.1972      2.00000
    327      -0.1808      2.00000
    328      -0.1703      2.00000
    329      -0.1633      2.00000
    330      -0.1155      2.00000
    331      -0.0938      2.00000
    332      -0.0615      2.00000
    333      -0.0461      2.00000
    334      -0.0308      2.00000
    335      -0.0252      2.00000
    336      -0.0153      2.00000
    337       0.0090      2.00000
    338       0.0391      2.00000
    339       0.0467      2.00000
    340       0.0918      2.00000
    341       0.1131      2.00000
    342       0.1274      2.00000
    343       0.1537      2.00000
    344       0.1649      2.00000
    345       0.1756      2.00000
    346       0.1889      2.00000
    347       0.1969      2.00000
    348       0.2223      2.00000
    349       0.2539      2.00000
    350       0.2626      2.00000
    351       0.2702      2.00000
    352       0.3214      2.00000
    353       0.3629      2.00000
    354       0.3658      2.00000
    355       0.3798      2.00000
    356       0.3972      2.00000
    357       0.4167      2.00000
    358       0.4648      2.00000
    359       0.4772      2.00000
    360       0.4891      2.00000
    361       0.5696      2.00000
    362       0.5939      2.00000
    363       0.6130      2.00000
    364       0.6363      2.00000
    365       0.6932      2.00000
    366       0.7790      2.00000
    367       0.8213      2.00000
    368       0.8786      2.00000
    369       0.9100      2.00000
    370       0.9385      2.00000
    371       0.9486      2.00000
    372       0.9885      2.00000
    373       1.0154      2.00000
    374       1.0367      2.00000
    375       1.0414      2.00000
    376       1.0588      2.00000
    377       1.0879      2.00000
    378       1.0936      2.00000
    379       1.1091      2.00000
    380       1.1351      2.00000
    381       1.1809      2.00000
    382       1.1918      2.00000
    383       1.2017      2.00000
    384       1.2119      2.00000
    385       1.2198      2.00000
    386       1.2384      2.00000
    387       1.2480      2.00000
    388       1.2625      2.00000
    389       1.2708      2.00000
    390       1.2898      2.00000
    391       1.3004      2.00000
    392       1.3132      2.00000
    393       1.3285      2.00000
    394       1.3492      2.00000
    395       1.3585      2.00000
    396       1.3677      2.00000
    397       1.3745      2.00000
    398       1.3948      2.00000
    399       1.4069      2.00000
    400       1.4143      2.00000
    401       1.4252      2.00000
    402       1.4418      2.00000
    403       1.4549      2.00000
    404       1.4670      2.00000
    405       1.4852      2.00000
    406       1.5014      2.00000
    407       1.5138      2.00000
    408       1.5231      2.00000
    409       1.5364      2.00000
    410       1.5603      2.00000
    411       1.5707      2.00000
    412       1.5921      2.00000
    413       1.6000      2.00000
    414       1.6270      2.00000
    415       1.6380      2.00000
    416       1.6459      2.00000
    417       1.6764      2.00000
    418       1.6846      2.00000
    419       1.6940      2.00000
    420       1.7141      2.00000
    421       1.7389      2.00000
    422       1.7608      2.00000
    423       1.7700      2.00000
    424       1.8155      2.00000
    425       1.8542      2.00000
    426       1.8953      2.00000
    427       1.9175      2.00000
    428       1.9600      2.00000
    429       5.8203      0.00000
    430       7.6840      0.00000
    431       7.7222      0.00000
    432       7.8558      0.00000
    433       7.9567      0.00000
    434       8.0874      0.00000
    435       8.1710      0.00000
    436       8.2465      0.00000
    437       8.2994      0.00000
    438       8.3885      0.00000
    439       8.4163      0.00000
    440       8.4480      0.00000
    441       8.4834      0.00000
    442       8.5277      0.00000
    443       8.5595      0.00000
    444       8.6028      0.00000
    445       8.6373      0.00000
    446       8.6500      0.00000
    447       8.6680      0.00000
    448       8.6823      0.00000
    449       8.6927      0.00000
    450       8.7295      0.00000
    451       8.7626      0.00000
    452       8.7984      0.00000
    453       8.8243      0.00000
    454       8.8419      0.00000
    455       8.8541      0.00000
    456       8.8825      0.00000
    457       8.8952      0.00000
    458       8.9068      0.00000
    459       8.9430      0.00000
    460       8.9621      0.00000
    461       8.9672      0.00000
    462       8.9870      0.00000
    463       9.0139      0.00000
    464       9.0377      0.00000
    465       9.0633      0.00000
    466       9.0806      0.00000
    467       9.1012      0.00000
    468       9.1079      0.00000
    469       9.1305      0.00000
    470       9.1465      0.00000
    471       9.1668      0.00000
    472       9.1726      0.00000
    473       9.1766      0.00000
    474       9.1864      0.00000
    475       9.2119      0.00000
    476       9.2357      0.00000
    477       9.2497      0.00000
    478       9.2682      0.00000
    479       9.2835      0.00000
    480       9.2941      0.00000
    481       9.2970      0.00000
    482       9.3022      0.00000
    483       9.3222      0.00000
    484       9.3385      0.00000
    485       9.3615      0.00000
    486       9.3765      0.00000
    487       9.3856      0.00000
    488       9.3913      0.00000
    489       9.3973      0.00000
    490       9.4135      0.00000
    491       9.4348      0.00000
    492       9.4521      0.00000
    493       9.4631      0.00000
    494       9.4784      0.00000
    495       9.4873      0.00000
    496       9.5001      0.00000
    497       9.5125      0.00000
    498       9.5208      0.00000
    499       9.5352      0.00000
    500       9.5560      0.00000
    501       9.5593      0.00000
    502       9.5692      0.00000
    503       9.5739      0.00000
    504       9.6028      0.00000
    505       9.6166      0.00000
    506       9.6371      0.00000
    507       9.6473      0.00000
    508       9.6597      0.00000
    509       9.6762      0.00000
    510       9.6939      0.00000
    511       9.7076      0.00000
    512       9.7287      0.00000
    513       9.7902      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
 12.347 -15.036   0.023  -0.066  -0.043  -0.029   0.082   0.054
-15.036  18.331  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.528   0.026   0.020  10.253  -0.034  -0.027
 -0.066   0.083   0.026  -8.606  -0.053  -0.034  10.357   0.071
 -0.043   0.055   0.020  -0.053  -8.558  -0.027   0.071  10.294
 -0.029   0.037  10.253  -0.034  -0.027 -12.177   0.046   0.036
  0.082  -0.105  -0.034  10.357   0.071   0.046 -12.317  -0.095
  0.054  -0.069  -0.027   0.071  10.294   0.036  -0.095 -12.232
 total augmentation occupancy for first ion, spin component:           1
  2.923   0.524  -0.087   0.250   0.166  -0.037   0.110   0.073
  0.524   0.138  -0.081   0.232   0.154  -0.020   0.061   0.040
 -0.087  -0.081   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.250   0.232  -0.037   2.383   0.114  -0.036   0.379   0.080
  0.166   0.154  -0.044   0.114   2.264  -0.030   0.080   0.307
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16631.24925-16631.26437-15250.50514    -0.00480     0.00129    -0.00149
  Hartree  5679.25711  5679.24612  6452.95815    -0.00426     0.00020     0.00035
  E(xc)   -4017.94422 -4017.94439 -4013.13348    -0.00013    -0.00000     0.00001
  Local   -2178.61335 -2178.59011 -4273.08353     0.00648    -0.00144     0.00092
  n-local -2152.36762 -2152.36699 -2169.24286     0.00031     0.00007    -0.00020
  augment  1156.67323  1156.67532  1158.98983     0.00204     0.00001     0.00000
  Kinetic 14978.30675 14978.30574 14926.52373    -0.00062     0.00002     0.00012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.95756   -45.95889   -47.51350    -0.00097     0.00014    -0.00029
  in kB     -44.94066   -44.94196   -46.46217    -0.00094     0.00014    -0.00028
  external pressure =      -45.45 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
 -----------------------------------------------------------------------------------------------
   0.944E+02 0.415E+01 0.109E+03   -.112E+03 0.530E+01 -.136E+03   0.176E+02 -.943E+01 0.267E+02   0.157E-03 -.225E-04 -.794E-04
   0.983E+02 0.767E+01 0.801E+02   -.116E+03 0.171E+01 -.108E+03   0.177E+02 -.933E+01 0.278E+02   0.356E-03 -.139E-03 0.539E-05
   0.140E+03 0.877E+01 0.128E+03   -.158E+03 0.758E+00 -.153E+03   0.178E+02 -.947E+01 0.253E+02   0.563E-03 -.526E-04 0.915E-03
   -.907E+02 0.130E+01 -.121E+03   0.107E+03 -.122E+02 0.148E+03   -.163E+02 0.108E+02 -.266E+02   -.170E-03 0.333E-04 -.216E-03
   -.148E+03 -.189E+02 -.784E+02   0.164E+03 0.835E+01 0.106E+03   -.163E+02 0.107E+02 -.282E+02   -.464E-03 -.104E-03 0.645E-03
   -.880E+02 -.167E+01 -.918E+02   0.105E+03 -.893E+01 0.120E+03   -.165E+02 0.106E+02 -.276E+02   -.214E-03 0.737E-04 -.575E-03
   -.508E+02 0.797E+02 0.109E+03   0.514E+02 -.997E+02 -.136E+03   -.633E+00 0.200E+02 0.267E+02   -.573E-04 0.147E-03 -.799E-04
   -.558E+02 0.813E+02 0.801E+02   0.566E+02 -.102E+03 -.108E+03   -.780E+00 0.200E+02 0.278E+02   -.611E-04 0.374E-03 0.468E-05
   -.775E+02 0.117E+03 0.128E+03   0.781E+02 -.137E+03 -.153E+03   -.694E+00 0.201E+02 0.253E+02   -.232E-03 0.514E-03 0.908E-03
   0.442E+02 -.792E+02 -.121E+03   -.430E+02 0.988E+02 0.148E+03   -.125E+01 -.195E+02 -.266E+02   0.578E-04 -.163E-03 -.219E-03
   0.902E+02 -.118E+03 -.784E+02   -.892E+02 0.138E+03 0.106E+03   -.109E+01 -.194E+02 -.282E+02   0.329E-03 -.345E-03 0.648E-03
   0.455E+02 -.754E+02 -.918E+02   -.446E+02 0.951E+02 0.120E+03   -.888E+00 -.196E+02 -.276E+02   0.431E-04 -.222E-03 -.575E-03
   -.436E+02 -.838E+02 0.109E+03   0.606E+02 0.944E+02 -.136E+03   -.170E+02 -.105E+02 0.267E+02   -.991E-04 -.124E-03 -.797E-04
   -.425E+02 -.890E+02 0.801E+02   0.596E+02 0.998E+02 -.108E+03   -.169E+02 -.107E+02 0.278E+02   -.297E-03 -.238E-03 0.417E-05
   -.623E+02 -.125E+03 0.128E+03   0.795E+02 0.136E+03 -.153E+03   -.171E+02 -.107E+02 0.253E+02   -.327E-03 -.462E-03 0.910E-03
   0.465E+02 0.779E+02 -.121E+03   -.641E+02 -.866E+02 0.148E+03   0.175E+02 0.868E+01 -.266E+02   0.112E-03 0.131E-03 -.219E-03
   0.574E+02 0.137E+03 -.784E+02   -.748E+02 -.146E+03 0.106E+03   0.174E+02 0.878E+01 -.282E+02   0.126E-03 0.453E-03 0.650E-03
   0.426E+02 0.771E+02 -.918E+02   -.601E+02 -.862E+02 0.120E+03   0.174E+02 0.903E+01 -.276E+02   0.172E-03 0.149E-03 -.577E-03
   -.943E+02 -.583E+01 0.942E+02   0.112E+03 -.348E+01 -.121E+03   -.178E+02 0.928E+01 0.271E+02   -.223E-03 0.665E-04 0.639E-03
   -.147E+03 -.195E+02 0.665E+02   0.165E+03 0.102E+02 -.939E+02   -.175E+02 0.943E+01 0.275E+02   -.357E-03 -.574E-04 -.629E-03
   -.969E+02 -.329E+01 0.124E+03   0.114E+03 -.629E+01 -.151E+03   -.175E+02 0.954E+01 0.262E+02   -.205E-03 0.866E-05 0.121E-03
   0.881E+02 -.869E-01 -.107E+03   -.104E+03 0.108E+02 0.134E+03   0.164E+02 -.107E+02 -.271E+02   0.138E-03 -.269E-04 0.206E-03
   0.123E+03 0.366E+01 -.129E+03   -.140E+03 0.704E+01 0.155E+03   0.165E+02 -.107E+02 -.260E+02   0.385E-03 -.536E-04 -.797E-03
   0.930E+02 0.350E+01 -.792E+02   -.110E+03 0.721E+01 0.108E+03   0.166E+02 -.107E+02 -.282E+02   0.399E-03 -.172E-03 -.207E-03
   0.522E+02 -.787E+02 0.942E+02   -.531E+02 0.989E+02 -.121E+03   0.846E+00 -.200E+02 0.271E+02   0.557E-04 -.227E-03 0.638E-03
   0.904E+02 -.118E+03 0.665E+02   -.911E+02 0.138E+03 -.939E+02   0.577E+00 -.199E+02 0.275E+02   0.234E-03 -.275E-03 -.635E-03
   0.513E+02 -.822E+02 0.124E+03   -.518E+02 0.102E+03 -.151E+03   0.496E+00 -.199E+02 0.262E+02   0.958E-04 -.180E-03 0.121E-03
   -.440E+02 0.763E+02 -.107E+03   0.428E+02 -.959E+02 0.134E+03   0.111E+01 0.195E+02 -.271E+02   -.443E-04 0.134E-03 0.207E-03
   -.647E+02 0.105E+03 -.129E+03   0.637E+02 -.124E+03 0.155E+03   0.979E+00 0.197E+02 -.260E+02   -.145E-03 0.358E-03 -.795E-03
   -.495E+02 0.788E+02 -.792E+02   0.487E+02 -.987E+02 0.108E+03   0.928E+00 0.197E+02 -.282E+02   -.506E-04 0.429E-03 -.212E-03
   0.421E+02 0.846E+02 0.942E+02   -.591E+02 -.954E+02 -.121E+03   0.169E+02 0.107E+02 0.271E+02   0.169E-03 0.160E-03 0.636E-03
   0.566E+02 0.137E+03 0.665E+02   -.735E+02 -.148E+03 -.939E+02   0.169E+02 0.104E+02 0.275E+02   0.117E-03 0.334E-03 -.635E-03
   0.456E+02 0.855E+02 0.124E+03   -.627E+02 -.959E+02 -.151E+03   0.170E+02 0.104E+02 0.262E+02   0.109E-03 0.174E-03 0.122E-03
   -.441E+02 -.762E+02 -.107E+03   0.616E+02 0.851E+02 0.134E+03   -.175E+02 -.881E+01 -.271E+02   -.931E-04 -.107E-03 0.206E-03
   -.584E+02 -.108E+03 -.129E+03   0.759E+02 0.117E+03 0.155E+03   -.175E+02 -.898E+01 -.260E+02   -.239E-03 -.305E-03 -.795E-03
   -.435E+02 -.823E+02 -.792E+02   0.612E+02 0.915E+02 0.108E+03   -.175E+02 -.906E+01 -.282E+02   -.349E-03 -.260E-03 -.208E-03
   -.640E+02 -.247E+02 0.153E+01   0.898E+02 0.439E+02 -.146E+01   -.258E+02 -.192E+02 -.698E-01   -.136E-03 -.686E-04 0.704E-04
   -.661E+02 -.219E+02 -.232E+02   0.921E+02 0.416E+02 0.228E+02   -.257E+02 -.195E+02 0.410E+00   -.337E-03 -.232E-03 -.471E-03
   -.667E+02 -.204E+02 0.224E+02   0.928E+02 0.400E+02 -.218E+02   -.258E+02 -.193E+02 -.577E+00   -.408E-03 -.283E-03 0.411E-03
   0.647E+02 0.251E+02 -.147E+02   -.906E+02 -.444E+02 0.145E+02   0.258E+02 0.192E+02 0.137E+00   0.216E-03 0.128E-03 0.246E-03
   0.632E+02 0.417E+01 -.409E+01   -.882E+02 -.252E+02 0.413E+01   0.250E+02 0.212E+02 -.226E-01   -.164E-05 -.334E-03 0.202E-05
   0.644E+02 0.244E+02 0.177E+02   -.902E+02 -.436E+02 -.174E+02   0.258E+02 0.192E+02 -.315E+00   0.203E-03 0.101E-03 -.274E-03
   0.534E+02 -.431E+02 0.153E+01   -.829E+02 0.558E+02 -.146E+01   0.295E+02 -.127E+02 -.697E-01   0.128E-03 -.839E-04 0.708E-04
   0.521E+02 -.463E+02 -.232E+02   -.821E+02 0.590E+02 0.228E+02   0.297E+02 -.125E+02 0.411E+00   0.366E-03 -.172E-03 -.470E-03
   0.510E+02 -.476E+02 0.224E+02   -.810E+02 0.604E+02 -.218E+02   0.296E+02 -.127E+02 -.577E+00   0.444E-03 -.209E-03 0.411E-03
   -.541E+02 0.435E+02 -.147E+02   0.838E+02 -.563E+02 0.145E+02   -.296E+02 0.127E+02 0.137E+00   -.218E-03 0.122E-03 0.246E-03
   -.352E+02 0.527E+02 -.409E+01   0.660E+02 -.638E+02 0.413E+01   -.309E+02 0.110E+02 -.225E-01   0.292E-03 0.162E-03 0.279E-06
   -.533E+02 0.436E+02 0.177E+02   0.829E+02 -.563E+02 -.174E+02   -.295E+02 0.127E+02 -.315E+00   -.190E-03 0.124E-03 -.276E-03
   0.106E+02 0.678E+02 0.153E+01   -.686E+01 -.997E+02 -.146E+01   -.375E+01 0.319E+02 -.698E-01   0.791E-05 0.151E-03 0.712E-04
   0.141E+02 0.683E+02 -.232E+02   -.100E+02 -.101E+03 0.228E+02   -.403E+01 0.320E+02 0.411E+00   -.306E-04 0.405E-03 -.471E-03
   0.157E+02 0.680E+02 0.224E+02   -.118E+02 -.100E+03 -.218E+02   -.384E+01 0.320E+02 -.577E+00   -.397E-04 0.493E-03 0.408E-03
   -.106E+02 -.686E+02 -.147E+02   0.682E+01 0.101E+03 0.145E+02   0.376E+01 -.320E+02 0.137E+00   0.320E-05 -.250E-03 0.247E-03
   -.280E+02 -.568E+02 -.409E+01   0.223E+02 0.890E+02 0.413E+01   0.589E+01 -.322E+02 -.227E-01   -.284E-03 0.163E-03 0.156E-05
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 -----------------------------------------------------------------------------------------------
   0.979E-03 -.121E-03 -.124E+03   -.458E-12 -.237E-12 0.298E-12   -.100E-02 0.441E-04 0.124E+03   -.215E-05 -.218E-04 0.156E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83850      0.67964      0.42859        -0.048465      0.021220     -0.115723
      2.83413      0.67660      7.35982        -0.196565      0.039361     -0.266305
      2.83892      0.67239     14.22767        -0.010363      0.060766     -0.083232
      1.86826      7.54521      6.38539         0.030874     -0.047343      0.081534
      1.93826      7.55847     13.28287         0.199096      0.091100     -0.078885
      1.87350      7.54999     20.19518         0.064569     -0.029760      0.160262
      7.54433      2.11839      0.42860         0.005864     -0.052622     -0.115782
      7.54915      2.11613      7.35983         0.064216     -0.190177     -0.266677
      7.55040      2.12238     14.22767        -0.047440     -0.039403     -0.083305
     -2.69240      6.11777      6.38539         0.025566      0.050416      0.081566
     -2.73888      6.17175     13.28287        -0.178442      0.126893     -0.078852
     -2.69915      6.11991     20.19518        -0.006514      0.070841      0.160351
      3.94541      5.47438      0.42859         0.042623      0.031372     -0.115744
      3.94496      5.47968      7.35983         0.132562      0.150698     -0.266650
      3.93892      5.47764     14.22767         0.057815     -0.021400     -0.083240
      0.82414      2.88184      6.38539        -0.056414     -0.003030      0.081460
      0.80062      2.81459     13.28287        -0.020663     -0.217974     -0.078862
      0.82566      2.87492     20.19518        -0.058080     -0.041053      0.160324
      1.93956      7.59501      3.89197         0.078975     -0.028407     -0.178032
      2.00237      7.60192     10.80136         0.158726      0.086087      0.128755
      1.93533      7.59003     17.70171         0.035063     -0.041730     -0.102708
      2.90523      0.72489      2.92387        -0.047147      0.024831      0.110011
      2.90193      0.71535      9.86105         0.013817      0.031729      0.006568
      2.90037      0.72093     16.72353        -0.183360      0.044000      0.320479
     -2.77118      6.15462      3.89197        -0.014893      0.082581     -0.178100
     -2.80858      6.20556     10.80137        -0.153929      0.094473      0.128724
     -2.76475      6.15345     17.70171         0.018586      0.051268     -0.102760
      7.47177      2.15356      2.92387         0.002072     -0.053293      0.110094
      7.48169      2.15547      9.86106        -0.034399     -0.003820      0.006439
      7.47763      2.15133     16.72353         0.053579     -0.180860      0.320580
      0.83161      2.79519      3.89197        -0.064072     -0.054171     -0.177987
      0.80620      2.73734     10.80137        -0.004834     -0.180537      0.128723
      0.82941      2.80135     17.70171        -0.053682     -0.009526     -0.102735
      3.95123      5.39396      2.92387         0.045097      0.028432      0.110054
      3.94462      5.40159      9.86106         0.020465     -0.027887      0.006402
      3.95023      5.40016     16.72353         0.129811      0.136812      0.320516
     -0.84766      4.02867      1.67350         0.050539      0.049696     -0.001096
     -0.85011      4.02593      8.60185         0.279884      0.211917     -0.015092
     -0.85018      4.02523     15.47693         0.312944      0.262034      0.020434
      5.62422      4.24467      5.13690        -0.076149     -0.071007      0.000906
      5.62476      4.23528     12.03888        -0.026728      0.160315      0.011174
      5.62355      4.24398     18.94485        -0.056004     -0.052985     -0.008442
      1.71097      5.52397      1.67349        -0.068266      0.018906     -0.001097
      1.71457      5.52322      8.60185        -0.323444      0.136434     -0.015087
      1.71521      5.52351     15.47693        -0.383332      0.139978      0.020434
      3.06406      2.74839      5.13690         0.099431     -0.030384      0.000895
      3.07192      2.75355     12.03888        -0.125479     -0.103312      0.011171
      3.06499      2.74816     18.94484         0.073890     -0.022036     -0.008465
     -0.86332      6.99217      1.67350         0.017755     -0.068551     -0.001097
     -0.86447      6.99566      8.60185         0.043596     -0.348443     -0.015087
     -0.86504      6.99607     15.47693         0.070427     -0.401927      0.020434
      5.63996      1.27935      5.13690        -0.023395      0.101391      0.000904
      5.63156      1.28359     12.03888         0.152202     -0.057010      0.011155
      5.63970      1.28028     18.94485        -0.017868      0.074924     -0.008451
      5.02304      1.03078      1.63005         0.115776      0.031656     -0.007529
      5.01438      1.02911      8.56182         0.144563      0.037013     -0.025511
      5.01793      1.02726     15.43144         0.173634      0.025851      0.022649
     -0.24634      7.24170      5.09326        -0.156805     -0.048498     -0.033235
     -0.19820      7.24511     11.99637         0.232545     -0.260805      0.008914
     -0.24682      7.24287     18.90187        -0.151649     -0.055443      0.007343
      6.14796      3.83468      1.63004        -0.085360      0.084470     -0.007535
      6.15373      3.82802      8.56181        -0.104221      0.106604     -0.025504
      6.15357      3.83202     15.43144        -0.109297      0.137508      0.022640
     -1.37225      4.43823      5.09326         0.120487     -0.111607     -0.033237
     -1.39928      4.47821     11.99636         0.109645      0.331781      0.008925
     -1.37302      4.43723     18.90187         0.123905     -0.103659      0.007360
      3.15724      3.40694      1.63004        -0.030473     -0.116112     -0.007530
      3.16013      3.41527      8.56182        -0.040220     -0.143508     -0.025505
      3.15675      3.41313     15.43144        -0.064429     -0.163317      0.022644
      1.61858      4.86490      5.09326         0.036397      0.160028     -0.033229
      1.59747      4.82150     11.99637        -0.342173     -0.070991      0.008930
      1.61983      4.86473     18.90187         0.027819      0.159105      0.007359
      0.00000     -0.00000      1.90245         0.000001     -0.000001      0.009203
     -4.77608      8.27241     15.72740         0.000004     -0.000002      0.013246
     -0.00000      0.00000      5.36011        -0.000012      0.000002      0.063925
      0.00000     -0.00000      8.81011        -0.000007     -0.000004     -0.005927
     -0.00000      0.00000     19.17865        -0.000004     -0.000000     -0.039841
      1.19605      2.07146      1.65391         0.002059      0.013545      0.001145
      1.20008      2.08335      8.51803        -0.014549     -0.078615      0.093764
      1.19120      2.06510     15.52469         0.014545     -0.061340     -0.094588
      3.58093      6.20102      5.08694         0.001443     -0.006323      0.062093
      3.47812      6.01135     12.03416         0.042179     -0.111073     -0.003847
      3.57946      6.20106     18.95526         0.001767     -0.014676     -0.062209
      7.16020      0.00008      1.65391        -0.012746     -0.004987      0.001156
      7.14789     -0.00238      8.51803         0.075359      0.026696      0.093785
      2.39205      8.27147     15.52469         0.045852      0.043287     -0.094600
      2.39145      0.00067      5.08694         0.004760      0.004402      0.062114
      2.60710      0.00647     12.03416         0.075114      0.092055     -0.003837
     -2.38393      8.27179     18.95526         0.011826      0.008860     -0.062208
     -3.58017      6.20088      1.65391         0.010701     -0.008551      0.001158
     -3.57189      6.19144      8.51803        -0.060787      0.051915      0.093777
     -3.58325      6.20825     15.52469        -0.060403      0.018060     -0.094586
     -1.19630      2.07072      5.08694        -0.006196      0.001926      0.062094
     -1.30915      2.25459     12.03416        -0.117300      0.019034     -0.003798
     -1.19553      2.07197     18.95526        -0.013591      0.005817     -0.062214
     -0.00000      5.51494      6.81237        -0.000009      0.000001      0.061635
     -0.00000      5.51494     13.81722        -0.000004     -0.000000     -0.150804
     -0.00000      5.51494     20.68020        -0.000000     -0.000001     -0.015969
      4.77608      2.75747      6.79708        -0.000016     -0.000007      0.134380
      4.77608      2.75747     13.77547         0.000001      0.000004     -0.022156
      4.77608      2.75747     20.65916        -0.000000      0.000001     -0.019037
      4.77608      2.75747      3.37777         0.000001      0.000003      0.033938
      4.77608      2.75747     10.26897         0.000001      0.000015     -0.000145
      4.77608      2.75747     17.24528         0.000002     -0.000001     -0.124977
      0.00000      5.51494      3.35913        -0.000005      0.000002      0.032010
      0.00000      5.51494     10.23277        -0.000002      0.000002      0.142218
      0.00000      5.51494     17.22435        -0.000006     -0.000006     -0.058582
      3.67351      0.24957      1.66386        -0.031830     -0.015724      0.000975
      3.66514      0.24553      8.58663         0.067775      0.242662      0.174472
      3.66931      0.24602     15.47505         0.051355      0.254532     -0.119624
      1.10216      8.02280      5.12239         0.049522      0.014539      0.005297
      1.15381      8.03635     12.03129         0.077654     -0.047245     -0.047868
      1.10214      8.02269     18.93926         0.064689      0.045094      0.027508
      7.49927      3.05657      1.66386         0.029538     -0.019689      0.000964
      7.50695      3.05133      8.58662        -0.244086     -0.062305      0.174934
      7.50445      3.05470     15.47505        -0.246095     -0.082812     -0.119655
     -2.72295      5.21551      5.12239        -0.037385      0.035667      0.005320
     -2.76052      5.25346     12.03129         0.002072      0.090830     -0.047890
     -2.72285      5.21555     18.93926        -0.071400      0.033507      0.027448
      3.15546      4.96627      1.66386         0.002280      0.035412      0.000962
      3.15615      4.97554      8.58662         0.176066     -0.180269      0.174940
      3.15448      4.97169     15.47505         0.194755     -0.171741     -0.119656
      1.62079      3.30651      5.12239        -0.012134     -0.050218      0.005324
      1.60671      3.25501     12.03129        -0.079697     -0.043618     -0.047883
      1.62070      3.30658     18.93925         0.006674     -0.078570      0.027451
     -0.00000      0.00000      6.33957         0.000004      0.000002     -0.070832
      0.00000     -0.00000      9.78695        -0.000000     -0.000001     -0.144254
     -0.00000      0.00000     20.15661        -0.000002      0.000001      0.047175
     -4.77608      8.27241      2.88114         0.000002     -0.000001     -0.013180
     -4.77608      8.27241     16.70458         0.000000      0.000004      0.126952
 -----------------------------------------------------------------------------------
    total drift:                               -0.000024     -0.000099      0.003862


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.58112760 eV

  energy  without entropy=     -926.58112760  energy(sigma->0) =     -926.58112760
 
 d Force = 0.4261325E-01[ 0.619E-03, 0.846E-01]  d Energy = 0.4285377E-01-0.241E-03
 d Force =-0.2764040E+02[-0.277E+02,-0.276E+02]  d Ewald  =-0.2764170E+02 0.130E-02


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60885.44 KBytes
  max/ min on nodes  :       5702.92       4751.52

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   16.18: real time   16.26


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.46
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.8600638E-02  (-0.2885891E+01)
 number of electron     855.9999978 magnetization 
 augmentation part      122.1911945 magnetization 

 Broyden mixing:
  rms(total) = 0.19803E+00    rms(broyden)= 0.19771E+00
  rms(prec ) = 0.20108E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48528.69627093
  -Hartree energ DENC   =    -17803.14623137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.59680622
  PAW double counting   =    101980.86976549  -101975.24492364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8015.87592586
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.57252653 eV

  energy without entropy =     -926.57252653  energy(sigma->0) =     -926.57252653


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.8214184E-01  (-0.1050651E+00)
 number of electron     855.9999978 magnetization 
 augmentation part      122.1988582 magnetization 

 Broyden mixing:
  rms(total) = 0.67996E-01    rms(broyden)= 0.67808E-01
  rms(prec ) = 0.71137E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0650
  1.0650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48528.69627093
  -Hartree energ DENC   =    -17798.49698604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.28619027
  PAW double counting   =    101593.56472034  -101587.96360410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.27297147
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.65466837 eV

  energy without entropy =     -926.65466837  energy(sigma->0) =     -926.65466837


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.84: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.24: real time    1.25

 eigenvalue-minimisations  :  4837
 total energy-change (2. order) : 0.9635712E-02  (-0.3691700E-02)
 number of electron     855.9999978 magnetization 
 augmentation part      122.1875174 magnetization 

 Broyden mixing:
  rms(total) = 0.40774E-01    rms(broyden)= 0.40745E-01
  rms(prec ) = 0.42725E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6657
  1.0186  2.3128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48528.69627093
  -Hartree energ DENC   =    -17798.41143986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30925533
  PAW double counting   =    101491.47332536  -101485.79394952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.45020660
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.64503266 eV

  energy without entropy =     -926.64503266  energy(sigma->0) =     -926.64503266


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.16: real time    1.16

 eigenvalue-minimisations  :  4316
 total energy-change (2. order) : 0.1472035E-02  (-0.2492595E-02)
 number of electron     855.9999978 magnetization 
 augmentation part      122.1685139 magnetization 

 Broyden mixing:
  rms(total) = 0.15983E-01    rms(broyden)= 0.15967E-01
  rms(prec ) = 0.17087E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3837
  2.2477  0.9517  0.9517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48528.69627093
  -Hartree energ DENC   =    -17798.28464373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.33523175
  PAW double counting   =    101353.30443017  -101347.48588929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.74067215
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.64356063 eV

  energy without entropy =     -926.64356063  energy(sigma->0) =     -926.64356063


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




----------------------------------------- Iteration   10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    1.07: real time    1.07
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.47: real time    1.48

 eigenvalue-minimisations  :  6154
 total energy-change (2. order) : 0.7222050E-03  (-0.2242513E-03)
 number of electron     855.9999978 magnetization 
 augmentation part      122.1701422 magnetization 

 Broyden mixing:
  rms(total) = 0.75473E-02    rms(broyden)= 0.75450E-02
  rms(prec ) = 0.80524E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4484
  2.5244  1.2066  1.2066  0.8560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48528.69627093
  -Hartree energ DENC   =    -17797.90515468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30370443
  PAW double counting   =    101337.91605035  -101332.07494645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8021.11047471
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.64283842 eV

  energy without entropy =     -926.64283842  energy(sigma->0) =     -926.64283842


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




----------------------------------------- Iteration   10(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.02: real time    1.02
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.42: real time    1.43

 eigenvalue-minimisations  :  5851
 total energy-change (2. order) : 0.1205868E-04  (-0.1307159E-03)
 number of electron     855.9999978 magnetization 
 augmentation part      122.1743632 magnetization 

 Broyden mixing:
  rms(total) = 0.36126E-02    rms(broyden)= 0.36080E-02
  rms(prec ) = 0.39520E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3983
  2.4782  1.2041  1.0184  1.1453  1.1453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48528.69627093
  -Hartree energ DENC   =    -17797.74398841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.28797426
  PAW double counting   =    101309.20208751  -101303.31940510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8021.29747726
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.64282636 eV

  energy without entropy =     -926.64282636  energy(sigma->0) =     -926.64282636


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




----------------------------------------- Iteration   10(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.07: real time    1.08
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.48: real time    1.48

 eigenvalue-minimisations  :  6268
 total energy-change (2. order) : 0.2039909E-04  (-0.3265071E-04)
 number of electron     855.9999978 magnetization 
 augmentation part      122.1729848 magnetization 

 Broyden mixing:
  rms(total) = 0.15230E-02    rms(broyden)= 0.15217E-02
  rms(prec ) = 0.17035E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4557
  2.7356  1.8437  1.0908  1.0908  0.9868  0.9868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48528.69627093
  -Hartree energ DENC   =    -17797.92943334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30206636
  PAW double counting   =    101311.99149343  -101306.10431066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8021.13060438
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.64280596 eV

  energy without entropy =     -926.64280596  energy(sigma->0) =     -926.64280596


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




----------------------------------------- Iteration   10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
WARNING in EDDRMM: call to ZHEGV failed, returncode =   8  4 47
  RMM-DIIS:  cpu time    1.10: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.50: real time    1.51

 eigenvalue-minimisations  :  6361
 total energy-change (2. order) :-0.3745910E-05  (-0.8903600E-05)
 number of electron     855.9999978 magnetization 
 augmentation part      122.1728070 magnetization 

 Broyden mixing:
  rms(total) = 0.76764E-03    rms(broyden)= 0.76718E-03
  rms(prec ) = 0.84939E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4507
  2.7587  2.0920  1.0680  1.0680  1.2775  1.0141  0.8763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48528.69627093
  -Hartree energ DENC   =    -17797.95482877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30370385
  PAW double counting   =    101310.74196214  -101304.84042636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8021.12120321
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.64280971 eV

  energy without entropy =     -926.64280971  energy(sigma->0) =     -926.64280971


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




----------------------------------------- Iteration   10(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.06: real time    1.06
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.46: real time    1.47

 eigenvalue-minimisations  :  5909
 total energy-change (2. order) :-0.2433124E-05  (-0.3877037E-05)
 number of electron     855.9999978 magnetization 
 augmentation part      122.1730656 magnetization 

 Broyden mixing:
  rms(total) = 0.45053E-03    rms(broyden)= 0.45014E-03
  rms(prec ) = 0.49555E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5517
  3.2770  2.1091  2.1091  1.0173  1.0173  1.0023  0.9407  0.9407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48528.69627093
  -Hartree energ DENC   =    -17797.91862835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30117721
  PAW double counting   =    101311.45408082  -101305.54827920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8021.15914525
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.64281214 eV

  energy without entropy =     -926.64281214  energy(sigma->0) =     -926.64281214


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
WARNING in EDDRMM: call to ZHEGV failed, returncode =   8  4 44
  RMM-DIIS:  cpu time    0.92: real time    0.92
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.32: real time    1.33

 eigenvalue-minimisations  :  5243
 total energy-change (2. order) :-0.6057526E-06  (-0.1769354E-05)
 number of electron     855.9999978 magnetization 
 augmentation part      122.1728317 magnetization 

 Broyden mixing:
  rms(total) = 0.14224E-03    rms(broyden)= 0.14195E-03
  rms(prec ) = 0.15383E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5408
  3.2672  2.3463  1.7828  1.4843  1.0096  1.0096  1.0265  0.9705  0.9705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48528.69627093
  -Hartree energ DENC   =    -17797.91802391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30171194
  PAW double counting   =    101312.83828880  -101306.92975106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8021.16302116
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.64281275 eV

  energy without entropy =     -926.64281275  energy(sigma->0) =     -926.64281275


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




----------------------------------------- Iteration   10(  11)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.58: real time    0.58
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.93: real time    0.93

 eigenvalue-minimisations  :  2794
 total energy-change (2. order) :-0.3708410E-06  (-0.3987044E-06)
 number of electron     855.9999978 magnetization 
 augmentation part      122.1728317 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48528.69627093
  -Hartree energ DENC   =    -17797.91808216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30163358
  PAW double counting   =    101312.79776379  -101306.88965917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8021.16245177
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.64281312 eV

  energy without entropy =     -926.64281312  energy(sigma->0) =     -926.64281312


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




 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 -71.2674       2 -71.5382       3 -71.6959       4 -71.3896       5 -71.9170
       6 -71.2735       7 -71.2674       8 -71.5382       9 -71.6959      10 -71.3896
      11 -71.9170      12 -71.2735      13 -71.2674      14 -71.5382      15 -71.6959
      16 -71.3896      17 -71.9170      18 -71.2735      19 -71.3158      20 -71.9543
      21 -71.3844      22 -71.2462      23 -71.6944      24 -71.4826      25 -71.3158
      26 -71.9543      27 -71.3844      28 -71.2462      29 -71.6944      30 -71.4825
      31 -71.3158      32 -71.9543      33 -71.3844      34 -71.2462      35 -71.6944
      36 -71.4825      37 -71.4893      38 -71.8313      39 -71.8123      40 -71.5890
      41 -72.1633      42 -71.5778      43 -71.4893      44 -71.8313      45 -71.8123
      46 -71.5890      47 -72.1633      48 -71.5778      49 -71.4893      50 -71.8313
      51 -71.8123      52 -71.5890      53 -72.1633      54 -71.5778      55 -71.4646
      56 -71.8391      57 -71.8118      58 -71.5591      59 -72.2451      60 -71.5392
      61 -71.4646      62 -71.8391      63 -71.8118      64 -71.5591      65 -72.2451
      66 -71.5392      67 -71.4646      68 -71.8391      69 -71.8118      70 -71.5591
      71 -72.2452      72 -71.5392      73 -70.9323      74 -71.1047      75 -71.0408
      76 -71.3585      77 -70.9904      78 -44.3573      79 -44.6804      80 -44.6109
      81 -44.4588      82 -45.3428      83 -44.4363      84 -44.3573      85 -44.6804
      86 -44.6109      87 -44.4588      88 -45.3428      89 -44.4363      90 -44.3573
      91 -44.6804      92 -44.6109      93 -44.4588      94 -45.3428      95 -44.4363
      96 -44.8537      97 -45.2001      98 -44.6990      99 -44.8277     100 -45.0033
     101 -44.6042     102 -44.6976     103 -45.0992     104 -44.9116     105 -44.6154
     106 -45.0940     107 -44.7583     108 -86.3015     109 -86.6580     110 -86.6326
     111 -86.3964     112 -86.9859     113 -86.3773     114 -86.3015     115 -86.6580
     116 -86.6326     117 -86.3964     118 -86.9859     119 -86.3773     120 -86.3015
     121 -86.6580     122 -86.6326     123 -86.3964     124 -86.9859     125 -86.3773
     126 -35.7796     127 -36.2523     128 -35.6929     129 -35.6556     130 -35.8188
 
 
 
 E-fermi :   2.2848     XC(G=0):  -9.9338     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4817      2.00000
      2     -36.4811      2.00000
      3     -36.4811      2.00000
      4     -36.3141      2.00000
      5     -36.2182      2.00000
      6     -36.2152      2.00000
      7     -36.1286      2.00000
      8     -36.0194      2.00000
      9     -35.9643      2.00000
     10     -35.9463      2.00000
     11     -35.8783      2.00000
     12     -35.8087      2.00000
     13     -35.8076      2.00000
     14     -35.8072      2.00000
     15     -35.8047      2.00000
     16     -35.8047      2.00000
     17     -35.7384      2.00000
     18     -35.7354      2.00000
     19     -35.7354      2.00000
     20     -35.7342      2.00000
     21     -35.7232      2.00000
     22     -35.5831      2.00000
     23     -35.5804      2.00000
     24     -35.5804      2.00000
     25     -35.5609      2.00000
     26     -35.5581      2.00000
     27     -35.5581      2.00000
     28     -35.4820      2.00000
     29     -35.4793      2.00000
     30     -35.4793      2.00000
     31     -18.7257      2.00000
     32     -18.6984      2.00000
     33     -18.6984      2.00000
     34     -18.4102      2.00000
     35     -18.3638      2.00000
     36     -18.3638      2.00000
     37     -18.3578      2.00000
     38     -18.2885      2.00000
     39     -18.2885      2.00000
     40     -18.1348      2.00000
     41     -18.1111      2.00000
     42     -18.0784      2.00000
     43     -18.0784      2.00000
     44     -18.0525      2.00000
     45     -18.0525      2.00000
     46     -18.0009      2.00000
     47     -17.9215      2.00000
     48     -17.9215      2.00000
     49     -17.8057      2.00000
     50     -17.8012      2.00000
     51     -17.8012      2.00000
     52     -17.7492      2.00000
     53     -17.6274      2.00000
     54     -17.5787      2.00000
     55     -17.5611      2.00000
     56     -17.5611      2.00000
     57     -17.5175      2.00000
     58     -17.4768      2.00000
     59     -17.4768      2.00000
     60     -17.4190      2.00000
     61     -17.4190      2.00000
     62     -17.3841      2.00000
     63     -17.3841      2.00000
     64     -17.3438      2.00000
     65     -17.2570      2.00000
     66     -17.2369      2.00000
     67     -17.2369      2.00000
     68     -17.2282      2.00000
     69     -17.2085      2.00000
     70     -17.2085      2.00000
     71     -17.2017      2.00000
     72     -17.1726      2.00000
     73     -17.1210      2.00000
     74     -17.1210      2.00000
     75     -17.1195      2.00000
     76     -17.1123      2.00000
     77     -17.1123      2.00000
     78     -17.0949      2.00000
     79     -17.0888      2.00000
     80     -17.0453      2.00000
     81     -17.0410      2.00000
     82     -17.0410      2.00000
     83     -17.0195      2.00000
     84     -17.0195      2.00000
     85     -16.9989      2.00000
     86     -16.9989      2.00000
     87     -16.9865      2.00000
     88     -16.9865      2.00000
     89     -16.9823      2.00000
     90     -16.9580      2.00000
     91     -16.9425      2.00000
     92     -16.9425      2.00000
     93     -16.9285      2.00000
     94     -16.9228      2.00000
     95     -16.8993      2.00000
     96     -16.8993      2.00000
     97     -16.8874      2.00000
     98     -16.8874      2.00000
     99     -16.8703      2.00000
    100     -16.8703      2.00000
    101     -16.8677      2.00000
    102     -16.8654      2.00000
    103     -16.8245      2.00000
    104     -16.8245      2.00000
    105     -16.8081      2.00000
    106     -16.8081      2.00000
    107     -16.8075      2.00000
    108     -16.7935      2.00000
    109     -16.7781      2.00000
    110     -16.7614      2.00000
    111     -16.7614      2.00000
    112     -16.7383      2.00000
    113     -16.7268      2.00000
    114     -16.7268      2.00000
    115     -16.7256      2.00000
    116     -16.7121      2.00000
    117     -16.7121      2.00000
    118     -16.7045      2.00000
    119     -16.7045      2.00000
    120     -16.6789      2.00000
    121     -16.6789      2.00000
    122     -16.6422      2.00000
    123     -16.6422      2.00000
    124     -16.6214      2.00000
    125     -16.6141      2.00000
    126     -16.6020      2.00000
    127     -16.6020      2.00000
    128     -16.5911      2.00000
    129     -16.5873      2.00000
    130     -16.5873      2.00000
    131     -16.5097      2.00000
    132     -16.5097      2.00000
    133     -16.4891      2.00000
    134     -16.4754      2.00000
    135     -16.4754      2.00000
    136     -16.4427      2.00000
    137     -16.3886      2.00000
    138     -16.3886      2.00000
    139     -15.8143      2.00000
    140     -15.8023      2.00000
    141     -15.8023      2.00000
    142     -15.6741      2.00000
    143     -15.6741      2.00000
    144     -15.6528      2.00000
    145     -15.5330      2.00000
    146     -15.5247      2.00000
    147     -15.5247      2.00000
    148     -15.4535      2.00000
    149     -15.4331      2.00000
    150     -15.4331      2.00000
    151     -15.4147      2.00000
    152     -15.4144      2.00000
    153     -15.4144      2.00000
    154     -15.3654      2.00000
    155     -15.3654      2.00000
    156     -15.3531      2.00000
    157     -15.2713      2.00000
    158     -15.2713      2.00000
    159     -15.2573      2.00000
    160     -15.2416      2.00000
    161     -15.2301      2.00000
    162     -15.2301      2.00000
    163     -15.2098      2.00000
    164     -15.1977      2.00000
    165     -15.1977      2.00000
    166     -15.1782      2.00000
    167     -15.1782      2.00000
    168     -15.1726      2.00000
    169     -15.1401      2.00000
    170     -15.1401      2.00000
    171     -15.1146      2.00000
    172     -15.0955      2.00000
    173     -15.0955      2.00000
    174     -15.0758      2.00000
    175     -15.0090      2.00000
    176     -15.0082      2.00000
    177     -15.0082      2.00000
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    179     -14.9924      2.00000
    180     -14.9829      2.00000
    181     -14.9748      2.00000
    182     -14.9748      2.00000
    183     -14.9639      2.00000
    184     -14.9302      2.00000
    185     -14.9053      2.00000
    186     -14.8835      2.00000
    187     -14.8835      2.00000
    188     -14.8732      2.00000
    189     -14.8732      2.00000
    190     -14.8617      2.00000
    191     -14.7935      2.00000
    192     -14.7935      2.00000
    193     -14.7792      2.00000
    194     -14.7030      2.00000
    195     -14.6144      2.00000
    196     -14.5651      2.00000
    197     -14.4845      2.00000
    198      -5.5935      2.00000
    199      -5.3229      2.00000
    200      -5.3229      2.00000
    201      -5.2076      2.00000
    202      -5.1672      2.00000
    203      -5.0202      2.00000
    204      -5.0202      2.00000
    205      -4.9839      2.00000
    206      -4.9712      2.00000
    207      -4.9712      2.00000
    208      -4.8541      2.00000
    209      -4.7660      2.00000
    210      -4.7660      2.00000
    211      -4.7081      2.00000
    212      -4.7081      2.00000
    213      -4.6813      2.00000
    214      -4.6218      2.00000
    215      -4.6218      2.00000
    216      -3.4189      2.00000
    217      -3.4189      2.00000
    218      -3.4162      2.00000
    219      -3.2526      2.00000
    220      -3.1482      2.00000
    221      -3.1482      2.00000
    222      -3.1173      2.00000
    223      -3.1173      2.00000
    224      -3.1115      2.00000
    225      -3.0708      2.00000
    226      -3.0190      2.00000
    227      -2.9891      2.00000
    228      -2.9891      2.00000
    229      -2.9578      2.00000
    230      -2.9570      2.00000
    231      -2.9570      2.00000
    232      -2.8675      2.00000
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    235      -2.8371      2.00000
    236      -2.8298      2.00000
    237      -2.8298      2.00000
    238      -2.7855      2.00000
    239      -2.7855      2.00000
    240      -2.7770      2.00000
    241      -2.7668      2.00000
    242      -2.7034      2.00000
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    245      -2.6895      2.00000
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    280      -1.0559      2.00000
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    299      -0.5721      2.00000
    300      -0.5721      2.00000
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    315      -0.3191      2.00000
    316      -0.3191      2.00000
    317      -0.2859      2.00000
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    320      -0.2749      2.00000
    321      -0.2173      2.00000
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    344       0.1791      2.00000
    345       0.1984      2.00000
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    347       0.2292      2.00000
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    373       0.9491      2.00000
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    375       1.0045      2.00000
    376       1.0045      2.00000
    377       1.0495      2.00000
    378       1.0876      2.00000
    379       1.0876      2.00000
    380       1.1233      2.00000
    381       1.1258      2.00000
    382       1.1258      2.00000
    383       1.1849      2.00000
    384       1.1849      2.00000
    385       1.2015      2.00000
    386       1.2015      2.00000
    387       1.2076      2.00000
    388       1.2318      2.00000
    389       1.2326      2.00000
    390       1.2326      2.00000
    391       1.2757      2.00000
    392       1.3041      2.00000
    393       1.3430      2.00000
    394       1.3430      2.00000
    395       1.3932      2.00000
    396       1.4068      2.00000
    397       1.4068      2.00000
    398       1.4250      2.00000
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    400       1.4394      2.00000
    401       1.4394      2.00000
    402       1.4597      2.00000
    403       1.4675      2.00000
    404       1.5023      2.00000
    405       1.5023      2.00000
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    495       9.5021      0.00000
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    499       9.5414      0.00000
    500       9.5603      0.00000
    501       9.5747      0.00000
    502       9.5812      0.00000
    503       9.5943      0.00000
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    508       9.6615      0.00000
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    510       9.7016      0.00000
    511       9.7101      0.00000
    512       9.7274      0.00000
    513       9.7462      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.4812      2.00000
      3     -36.4811      2.00000
      4     -36.3141      2.00000
      5     -36.2182      2.00000
      6     -36.2152      2.00000
      7     -36.1286      2.00000
      8     -36.0194      2.00000
      9     -35.9643      2.00000
     10     -35.9463      2.00000
     11     -35.8783      2.00000
     12     -35.8087      2.00000
     13     -35.8076      2.00000
     14     -35.8073      2.00000
     15     -35.8047      2.00000
     16     -35.8047      2.00000
     17     -35.7384      2.00000
     18     -35.7354      2.00000
     19     -35.7354      2.00000
     20     -35.7342      2.00000
     21     -35.7232      2.00000
     22     -35.5831      2.00000
     23     -35.5804      2.00000
     24     -35.5803      2.00000
     25     -35.5609      2.00000
     26     -35.5581      2.00000
     27     -35.5581      2.00000
     28     -35.4820      2.00000
     29     -35.4793      2.00000
     30     -35.4793      2.00000
     31     -18.7725      2.00000
     32     -18.6888      2.00000
     33     -18.6454      2.00000
     34     -18.4339      2.00000
     35     -18.3861      2.00000
     36     -18.3690      2.00000
     37     -18.3287      2.00000
     38     -18.3036      2.00000
     39     -18.2591      2.00000
     40     -18.1568      2.00000
     41     -18.1343      2.00000
     42     -18.0827      2.00000
     43     -18.0701      2.00000
     44     -18.0498      2.00000
     45     -18.0353      2.00000
     46     -18.0163      2.00000
     47     -17.9493      2.00000
     48     -17.8893      2.00000
     49     -17.8515      2.00000
     50     -17.8226      2.00000
     51     -17.7723      2.00000
     52     -17.6353      2.00000
     53     -17.6030      2.00000
     54     -17.6007      2.00000
     55     -17.5707      2.00000
     56     -17.5603      2.00000
     57     -17.4926      2.00000
     58     -17.4808      2.00000
     59     -17.4388      2.00000
     60     -17.4352      2.00000
     61     -17.4262      2.00000
     62     -17.4083      2.00000
     63     -17.3665      2.00000
     64     -17.3102      2.00000
     65     -17.2744      2.00000
     66     -17.2552      2.00000
     67     -17.2531      2.00000
     68     -17.2270      2.00000
     69     -17.2204      2.00000
     70     -17.2163      2.00000
     71     -17.1856      2.00000
     72     -17.1658      2.00000
     73     -17.1609      2.00000
     74     -17.1469      2.00000
     75     -17.1367      2.00000
     76     -17.1071      2.00000
     77     -17.0949      2.00000
     78     -17.0773      2.00000
     79     -17.0733      2.00000
     80     -17.0629      2.00000
     81     -17.0456      2.00000
     82     -17.0404      2.00000
     83     -17.0246      2.00000
     84     -17.0207      2.00000
     85     -17.0096      2.00000
     86     -16.9998      2.00000
     87     -16.9957      2.00000
     88     -16.9903      2.00000
     89     -16.9755      2.00000
     90     -16.9647      2.00000
     91     -16.9524      2.00000
     92     -16.9433      2.00000
     93     -16.9319      2.00000
     94     -16.9248      2.00000
     95     -16.9080      2.00000
     96     -16.9030      2.00000
     97     -16.8828      2.00000
     98     -16.8808      2.00000
     99     -16.8675      2.00000
    100     -16.8557      2.00000
    101     -16.8481      2.00000
    102     -16.8400      2.00000
    103     -16.8350      2.00000
    104     -16.8262      2.00000
    105     -16.8170      2.00000
    106     -16.8019      2.00000
    107     -16.7997      2.00000
    108     -16.7899      2.00000
    109     -16.7824      2.00000
    110     -16.7766      2.00000
    111     -16.7612      2.00000
    112     -16.7549      2.00000
    113     -16.7430      2.00000
    114     -16.7410      2.00000
    115     -16.7290      2.00000
    116     -16.7210      2.00000
    117     -16.7107      2.00000
    118     -16.6958      2.00000
    119     -16.6807      2.00000
    120     -16.6702      2.00000
    121     -16.6632      2.00000
    122     -16.6433      2.00000
    123     -16.6347      2.00000
    124     -16.6275      2.00000
    125     -16.6176      2.00000
    126     -16.6134      2.00000
    127     -16.5995      2.00000
    128     -16.5900      2.00000
    129     -16.5882      2.00000
    130     -16.5764      2.00000
    131     -16.5334      2.00000
    132     -16.5142      2.00000
    133     -16.4833      2.00000
    134     -16.4773      2.00000
    135     -16.4479      2.00000
    136     -16.4434      2.00000
    137     -16.4087      2.00000
    138     -16.3820      2.00000
    139     -15.8203      2.00000
    140     -15.8077      2.00000
    141     -15.7571      2.00000
    142     -15.6796      2.00000
    143     -15.6607      2.00000
    144     -15.6380      2.00000
    145     -15.5665      2.00000
    146     -15.5367      2.00000
    147     -15.5280      2.00000
    148     -15.4643      2.00000
    149     -15.4420      2.00000
    150     -15.4320      2.00000
    151     -15.4192      2.00000
    152     -15.4113      2.00000
    153     -15.3931      2.00000
    154     -15.3767      2.00000
    155     -15.3616      2.00000
    156     -15.3602      2.00000
    157     -15.2903      2.00000
    158     -15.2614      2.00000
    159     -15.2555      2.00000
    160     -15.2512      2.00000
    161     -15.2360      2.00000
    162     -15.2267      2.00000
    163     -15.2166      2.00000
    164     -15.2105      2.00000
    165     -15.2003      2.00000
    166     -15.1858      2.00000
    167     -15.1796      2.00000
    168     -15.1594      2.00000
    169     -15.1354      2.00000
    170     -15.1278      2.00000
    171     -15.1137      2.00000
    172     -15.1085      2.00000
    173     -15.0847      2.00000
    174     -15.0706      2.00000
    175     -15.0433      2.00000
    176     -15.0296      2.00000
    177     -15.0260      2.00000
    178     -15.0111      2.00000
    179     -14.9995      2.00000
    180     -14.9775      2.00000
    181     -14.9652      2.00000
    182     -14.9556      2.00000
    183     -14.9339      2.00000
    184     -14.9166      2.00000
    185     -14.9082      2.00000
    186     -14.8909      2.00000
    187     -14.8857      2.00000
    188     -14.8744      2.00000
    189     -14.8651      2.00000
    190     -14.8305      2.00000
    191     -14.8023      2.00000
    192     -14.7925      2.00000
    193     -14.7659      2.00000
    194     -14.6918      2.00000
    195     -14.6031      2.00000
    196     -14.5536      2.00000
    197     -14.4879      2.00000
    198      -5.4972      2.00000
    199      -5.3888      2.00000
    200      -5.3365      2.00000
    201      -5.1430      2.00000
    202      -5.1216      2.00000
    203      -5.0388      2.00000
    204      -5.0242      2.00000
    205      -5.0103      2.00000
    206      -4.9857      2.00000
    207      -4.9198      2.00000
    208      -4.8382      2.00000
    209      -4.8270      2.00000
    210      -4.7812      2.00000
    211      -4.7356      2.00000
    212      -4.7103      2.00000
    213      -4.6973      2.00000
    214      -4.6359      2.00000
    215      -4.5691      2.00000
    216      -3.6617      2.00000
    217      -3.4591      2.00000
    218      -3.3611      2.00000
    219      -3.2992      2.00000
    220      -3.2054      2.00000
    221      -3.1823      2.00000
    222      -3.1727      2.00000
    223      -3.1380      2.00000
    224      -3.1207      2.00000
    225      -3.0700      2.00000
    226      -3.0681      2.00000
    227      -3.0345      2.00000
    228      -3.0197      2.00000
    229      -3.0022      2.00000
    230      -2.9864      2.00000
    231      -2.9633      2.00000
    232      -2.9312      2.00000
    233      -2.9105      2.00000
    234      -2.8679      2.00000
    235      -2.8270      2.00000
    236      -2.8095      2.00000
    237      -2.7911      2.00000
    238      -2.7843      2.00000
    239      -2.7683      2.00000
    240      -2.7590      2.00000
    241      -2.7446      2.00000
    242      -2.7310      2.00000
    243      -2.7221      2.00000
    244      -2.7147      2.00000
    245      -2.6859      2.00000
    246      -2.6689      2.00000
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    248      -2.6264      2.00000
    249      -2.6163      2.00000
    250      -2.5987      2.00000
    251      -2.5855      2.00000
    252      -2.5483      2.00000
    253      -2.5315      2.00000
    254      -2.5187      2.00000
    255      -2.4860      2.00000
    256      -2.4684      2.00000
    257      -2.4476      2.00000
    258      -2.4317      2.00000
    259      -2.4101      2.00000
    260      -2.3742      2.00000
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    262      -2.3581      2.00000
    263      -2.3166      2.00000
    264      -2.2949      2.00000
    265      -2.2537      2.00000
    266      -2.2322      2.00000
    267      -2.2198      2.00000
    268      -2.2098      2.00000
    269      -2.1714      2.00000
    270      -2.1396      2.00000
    271      -2.1167      2.00000
    272      -2.0625      2.00000
    273      -1.9502      2.00000
    274      -1.6441      2.00000
    275      -1.3524      2.00000
    276      -1.2976      2.00000
    277      -1.1730      2.00000
    278      -1.1476      2.00000
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    280      -1.0392      2.00000
    281      -1.0114      2.00000
    282      -0.9611      2.00000
    283      -0.9177      2.00000
    284      -0.8890      2.00000
    285      -0.8439      2.00000
    286      -0.8381      2.00000
    287      -0.8173      2.00000
    288      -0.8059      2.00000
    289      -0.8036      2.00000
    290      -0.7929      2.00000
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    293      -0.7234      2.00000
    294      -0.6979      2.00000
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    311      -0.3852      2.00000
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    315      -0.3361      2.00000
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    319      -0.2876      2.00000
    320      -0.2760      2.00000
    321      -0.2573      2.00000
    322      -0.2425      2.00000
    323      -0.2340      2.00000
    324      -0.2158      2.00000
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    333      -0.0436      2.00000
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    336      -0.0049      2.00000
    337       0.0173      2.00000
    338       0.0306      2.00000
    339       0.0429      2.00000
    340       0.0802      2.00000
    341       0.1106      2.00000
    342       0.1247      2.00000
    343       0.1587      2.00000
    344       0.1667      2.00000
    345       0.1773      2.00000
    346       0.1926      2.00000
    347       0.2075      2.00000
    348       0.2357      2.00000
    349       0.2588      2.00000
    350       0.2948      2.00000
    351       0.3002      2.00000
    352       0.3385      2.00000
    353       0.3601      2.00000
    354       0.3839      2.00000
    355       0.4119      2.00000
    356       0.4343      2.00000
    357       0.4516      2.00000
    358       0.4842      2.00000
    359       0.5077      2.00000
    360       0.5208      2.00000
    361       0.6101      2.00000
    362       0.6254      2.00000
    363       0.6416      2.00000
    364       0.6637      2.00000
    365       0.6808      2.00000
    366       0.7369      2.00000
    367       0.7751      2.00000
    368       0.8274      2.00000
    369       0.8721      2.00000
    370       0.8973      2.00000
    371       0.8993      2.00000
    372       0.9463      2.00000
    373       0.9700      2.00000
    374       1.0063      2.00000
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    376       1.0493      2.00000
    377       1.0695      2.00000
    378       1.0829      2.00000
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    380       1.1308      2.00000
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    382       1.1681      2.00000
    383       1.1932      2.00000
    384       1.2004      2.00000
    385       1.2096      2.00000
    386       1.2252      2.00000
    387       1.2421      2.00000
    388       1.2576      2.00000
    389       1.2682      2.00000
    390       1.2874      2.00000
    391       1.2935      2.00000
    392       1.3129      2.00000
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    394       1.3480      2.00000
    395       1.3538      2.00000
    396       1.3618      2.00000
    397       1.3819      2.00000
    398       1.3901      2.00000
    399       1.4154      2.00000
    400       1.4266      2.00000
    401       1.4367      2.00000
    402       1.4412      2.00000
    403       1.4668      2.00000
    404       1.4723      2.00000
    405       1.4821      2.00000
    406       1.4970      2.00000
    407       1.5149      2.00000
    408       1.5350      2.00000
    409       1.5623      2.00000
    410       1.5702      2.00000
    411       1.5827      2.00000
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    415       1.6548      2.00000
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    428       2.0086      2.00000
    429       5.8648      0.00000
    430       7.6413      0.00000
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    432       7.8830      0.00000
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    434       8.0443      0.00000
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    436       8.2245      0.00000
    437       8.2904      0.00000
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    439       8.4027      0.00000
    440       8.4331      0.00000
    441       8.4998      0.00000
    442       8.5076      0.00000
    443       8.5494      0.00000
    444       8.5741      0.00000
    445       8.6297      0.00000
    446       8.6380      0.00000
    447       8.6556      0.00000
    448       8.6775      0.00000
    449       8.6936      0.00000
    450       8.7113      0.00000
    451       8.7541      0.00000
    452       8.7978      0.00000
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    454       8.8362      0.00000
    455       8.8470      0.00000
    456       8.8567      0.00000
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    458       8.9018      0.00000
    459       8.9340      0.00000
    460       8.9555      0.00000
    461       8.9630      0.00000
    462       8.9787      0.00000
    463       9.0051      0.00000
    464       9.0204      0.00000
    465       9.0537      0.00000
    466       9.0642      0.00000
    467       9.0724      0.00000
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    469       9.1199      0.00000
    470       9.1386      0.00000
    471       9.1554      0.00000
    472       9.1710      0.00000
    473       9.1856      0.00000
    474       9.1943      0.00000
    475       9.2057      0.00000
    476       9.2286      0.00000
    477       9.2363      0.00000
    478       9.2595      0.00000
    479       9.2606      0.00000
    480       9.2763      0.00000
    481       9.2998      0.00000
    482       9.3092      0.00000
    483       9.3139      0.00000
    484       9.3260      0.00000
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    488       9.3842      0.00000
    489       9.3936      0.00000
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    491       9.4362      0.00000
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    493       9.4752      0.00000
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    500       9.5606      0.00000
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    511       9.7056      0.00000
    512       9.7290      0.00000
    513       9.7559      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4816      2.00000
      2     -36.4812      2.00000
      3     -36.4811      2.00000
      4     -36.3141      2.00000
      5     -36.2182      2.00000
      6     -36.2152      2.00000
      7     -36.1286      2.00000
      8     -36.0194      2.00000
      9     -35.9643      2.00000
     10     -35.9463      2.00000
     11     -35.8783      2.00000
     12     -35.8087      2.00000
     13     -35.8076      2.00000
     14     -35.8073      2.00000
     15     -35.8047      2.00000
     16     -35.8047      2.00000
     17     -35.7384      2.00000
     18     -35.7354      2.00000
     19     -35.7354      2.00000
     20     -35.7342      2.00000
     21     -35.7232      2.00000
     22     -35.5831      2.00000
     23     -35.5803      2.00000
     24     -35.5803      2.00000
     25     -35.5609      2.00000
     26     -35.5581      2.00000
     27     -35.5581      2.00000
     28     -35.4820      2.00000
     29     -35.4793      2.00000
     30     -35.4793      2.00000
     31     -18.7725      2.00000
     32     -18.6888      2.00000
     33     -18.6454      2.00000
     34     -18.4339      2.00000
     35     -18.3861      2.00000
     36     -18.3690      2.00000
     37     -18.3287      2.00000
     38     -18.3036      2.00000
     39     -18.2591      2.00000
     40     -18.1568      2.00000
     41     -18.1343      2.00000
     42     -18.0827      2.00000
     43     -18.0701      2.00000
     44     -18.0498      2.00000
     45     -18.0353      2.00000
     46     -18.0163      2.00000
     47     -17.9493      2.00000
     48     -17.8893      2.00000
     49     -17.8515      2.00000
     50     -17.8226      2.00000
     51     -17.7723      2.00000
     52     -17.6353      2.00000
     53     -17.6030      2.00000
     54     -17.6007      2.00000
     55     -17.5707      2.00000
     56     -17.5603      2.00000
     57     -17.4926      2.00000
     58     -17.4808      2.00000
     59     -17.4388      2.00000
     60     -17.4352      2.00000
     61     -17.4262      2.00000
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    416       1.6704      2.00000
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    469       9.1199      0.00000
    470       9.1386      0.00000
    471       9.1554      0.00000
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    474       9.1943      0.00000
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    476       9.2285      0.00000
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    502       9.5816      0.00000
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    505       9.6261      0.00000
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    507       9.6534      0.00000
    508       9.6598      0.00000
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    513       9.7646      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
 12.339 -15.025   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.025  18.318  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.517   0.026   0.020  10.239  -0.034  -0.027
 -0.065   0.083   0.026  -8.595  -0.053  -0.034  10.342   0.071
 -0.043   0.055   0.020  -0.053  -8.548  -0.027   0.071  10.280
 -0.029   0.037  10.239  -0.034  -0.027 -12.156   0.046   0.036
  0.082  -0.105  -0.034  10.342   0.071   0.046 -12.296  -0.095
  0.054  -0.069  -0.027   0.071  10.280   0.036  -0.095 -12.212
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.086   0.249   0.165  -0.037   0.109   0.072
  0.523   0.138  -0.081   0.232   0.154  -0.020   0.060   0.040
 -0.086  -0.081   2.211  -0.037  -0.043   0.263  -0.036  -0.031
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.080
  0.165   0.154  -0.043   0.112   2.262  -0.030   0.080   0.306
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.031   0.080   0.306  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16653.82248-16653.83660-15221.49490    -0.00555    -0.00121     0.00248
  Hartree  5666.29611  5666.28618  6465.33139    -0.00429    -0.00029     0.00098
  E(xc)   -4017.25875 -4017.25891 -4012.34209    -0.00012    -0.00000     0.00000
  Local   -2142.88890 -2142.86781 -4313.25853     0.00714     0.00139    -0.00330
  n-local -2152.87914 -2152.87874 -2169.72501     0.00084    -0.00006     0.00006
  augment  1156.34792  1156.35002  1158.68335     0.00141     0.00000    -0.00000
  Kinetic 14975.44325 14975.44231 14922.18871    -0.00052     0.00009    -0.00012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.78218   -48.78375   -50.63728    -0.00109    -0.00008     0.00011
  in kB     -47.70278   -47.70432   -49.51683    -0.00107    -0.00007     0.00011
  external pressure =      -48.31 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
 -----------------------------------------------------------------------------------------------
   0.939E+02 0.440E+01 0.108E+03   -.111E+03 0.503E+01 -.135E+03   0.176E+02 -.943E+01 0.266E+02   -.449E-04 0.808E-04 -.403E-03
   0.967E+02 0.809E+01 0.779E+02   -.114E+03 0.853E+00 -.106E+03   0.176E+02 -.894E+01 0.277E+02   -.208E-03 0.177E-03 0.136E-03
   0.140E+03 0.993E+01 0.126E+03   -.158E+03 -.460E+00 -.151E+03   0.181E+02 -.941E+01 0.252E+02   -.350E-03 0.192E-03 -.788E-03
   -.898E+02 0.638E+00 -.121E+03   0.106E+03 -.116E+02 0.148E+03   -.163E+02 0.110E+02 -.265E+02   0.142E-03 -.165E-03 0.920E-03
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   0.412E+02 0.134E+02 -.118E+02   -.411E+02 -.121E+02 0.117E+02   -.140E+00 -.130E+01 0.631E-01   0.614E-04 -.126E-04 0.407E-03
   0.593E+02 -.232E+02 -.307E+01   -.593E+02 0.246E+02 0.327E+01   -.125E-01 -.133E+01 -.186E+00   -.317E-03 0.387E-03 -.125E-03
   0.411E+02 0.133E+02 0.169E+02   -.409E+02 -.119E+02 -.164E+02   -.126E+00 -.135E+01 -.388E+00   0.707E-04 -.115E-04 -.285E-03
   0.319E+02 -.287E+02 0.239E+01   -.307E+02 0.292E+02 -.225E+01   -.122E+01 -.520E+00 -.156E+00   -.498E-04 -.262E-04 -.429E-05
   0.274E+02 -.363E+02 -.210E+02   -.263E+02 0.366E+02 0.205E+02   -.112E+01 -.132E+00 0.294E+00   -.594E-04 0.735E-04 0.282E-03
   0.274E+02 -.368E+02 0.230E+02   -.263E+02 0.371E+02 -.221E+02   -.119E+01 -.939E-01 -.645E+00   -.106E-03 0.439E-04 -.251E-03
   -.322E+02 0.290E+02 -.118E+02   0.310E+02 -.295E+02 0.117E+02   0.120E+01 0.531E+00 0.630E-01   -.208E-04 0.590E-04 0.407E-03
   -.957E+01 0.629E+02 -.307E+01   0.830E+01 -.636E+02 0.327E+01   0.116E+01 0.654E+00 -.186E+00   -.175E-03 -.464E-03 -.131E-03
   -.321E+02 0.289E+02 0.169E+02   0.308E+02 -.294E+02 -.164E+02   0.123E+01 0.567E+00 -.388E+00   -.248E-04 0.657E-04 -.286E-03
   0.228E-04 0.827E-04 -.793E+02   -.287E-04 -.843E-04 0.872E+02   0.363E-05 0.211E-05 -.786E+01   -.224E-06 0.934E-08 0.122E-03
   0.775E-04 -.122E-03 -.952E+02   -.756E-04 0.132E-03 0.103E+03   0.154E-05 -.113E-04 -.782E+01   -.330E-07 0.757E-06 0.228E-04
   -.114E-04 0.105E-03 -.729E+02   0.104E-04 -.111E-03 0.807E+02   -.107E-05 0.657E-05 -.785E+01   0.310E-07 0.201E-06 -.508E-04
   -.856E-05 -.751E-04 -.759E+02   0.149E-04 0.781E-04 0.837E+02   -.585E-05 -.486E-05 -.786E+01   -.119E-08 -.182E-07 0.454E-04
   -.999E-04 0.340E-04 -.680E+02   0.117E-03 -.461E-04 0.760E+02   -.187E-04 0.138E-04 -.789E+01   0.344E-07 0.584E-06 -.686E-04
 -----------------------------------------------------------------------------------------------
   0.164E-03 0.372E-04 -.124E+03   0.372E-12 0.392E-12 0.568E-13   -.191E-03 0.107E-05 0.124E+03   -.758E-05 -.361E-04 0.426E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83770      0.68050      0.42714         0.002642     -0.002495     -0.048229
      2.83044      0.67561      7.35606         0.005830     -0.001341      0.079416
      2.83882      0.67546     14.22497         0.085268      0.055601     -0.024240
      1.86883      7.54186      6.38550        -0.009282      0.000282      0.063544
      1.95061      7.56294     13.28741         0.231180      0.101943     -0.197976
      1.87458      7.55014     20.19752         0.003826      0.004398      0.043349
      7.54399      2.11726      0.42715         0.000843      0.003533     -0.048236
      7.55186      2.11342      7.35606        -0.001767      0.005820      0.079545
      7.54779      2.12075     14.22498        -0.090789      0.046024     -0.024276
     -2.68978      6.11994      6.38550         0.004400     -0.008139      0.063588
     -2.74893      6.18022     13.28741        -0.203901      0.149223     -0.197985
     -2.69983      6.12078     20.19752        -0.005723      0.001099      0.043342
      3.94656      5.47465      0.42714        -0.003482     -0.001043     -0.048229
      3.94595      5.48338      7.35606        -0.004157     -0.004437      0.079551
      3.94163      5.47619     14.22498         0.005532     -0.101643     -0.024268
      0.82095      2.88302      6.38550         0.004878      0.007885      0.063562
      0.79832      2.80166     13.28741        -0.027289     -0.251160     -0.197988
      0.82525      2.87390     20.19752         0.001917     -0.005502      0.043332
      1.94072      7.59531      3.88878        -0.004037      0.003986     -0.025481
      2.01385      7.60562     10.79722         0.212585      0.087629      0.193312
      1.93623      7.58710     17.70107        -0.016448      0.010082     -0.066138
      2.90435      0.72606      2.92494        -0.001150     -0.003178      0.049902
      2.90219      0.71730      9.86390         0.058785      0.045505     -0.002875
      2.89625      0.71977     16.72723         0.024961     -0.003251     -0.020786
     -2.77203      6.15547      3.88879        -0.001438     -0.005444     -0.025505
     -2.81753      6.21365     10.79722        -0.182197      0.140312      0.193321
     -2.76267      6.15569     17.70108        -0.000523     -0.019251     -0.066182
      7.47120      2.15221      2.92495         0.003324      0.000600      0.049886
      7.47986      2.15472      9.86390        -0.068809      0.028169     -0.002821
      7.48069      2.14834     16.72723        -0.009669      0.023239     -0.020794
      0.83130      2.79404      3.88878         0.005476      0.001500     -0.025461
      0.80366      2.72554     10.79722        -0.030418     -0.227935      0.193314
      0.82643      2.80203     17.70107         0.016931      0.009180     -0.066171
      3.95268      5.39415      2.92495        -0.002187      0.002578      0.049879
      3.94618      5.40039      9.86390         0.009995     -0.073672     -0.002819
      3.95128      5.40430     16.72723        -0.015299     -0.020000     -0.020809
     -0.84599      4.02971      1.67330        -0.017285     -0.007620      0.002043
     -0.84456      4.02923      8.60065        -0.040647     -0.038030      0.046901
     -0.84381      4.02943     15.47798        -0.049737     -0.020282     -0.045326
      5.62208      4.24345      5.13553         0.001624     -0.010064      0.049479
      5.62613      4.23713     12.03929        -0.072795      0.154024      0.000447
      5.62180      4.24298     18.94577        -0.012172     -0.014185     -0.049101
      1.70924      5.52490      1.67330         0.015294     -0.011142      0.002069
      1.70894      5.52637      8.60065         0.053315     -0.016202      0.046911
      1.70839      5.52693     15.47797         0.042456     -0.032952     -0.045323
      3.06618      2.74715      5.13552         0.007918      0.006373      0.049469
      3.06963      2.75382     12.03928        -0.097002     -0.140063      0.000449
      3.06673      2.74714     18.94577         0.018338     -0.003432     -0.049099
     -0.86325      6.99020      1.67330         0.002036      0.018796      0.002044
     -0.86438      6.98921      8.60065        -0.012646      0.054286      0.046866
     -0.86459      6.98846     15.47798         0.007301      0.053213     -0.045315
      5.63997      1.28182      5.13553        -0.009544      0.003670      0.049464
      5.63247      1.28147     12.03929         0.169806     -0.014000      0.000434
      5.63971      1.28229     18.94578        -0.006193      0.017654     -0.049109
      5.02580      1.03123      1.62988         0.008748     -0.016223     -0.003555
      5.01490      1.02928      8.56202         0.199297      0.085061      0.014455
      5.02094      1.02659     15.43147         0.178912      0.070776     -0.010420
     -0.24995      7.24094      5.09157        -0.018061      0.024745     -0.005781
     -0.17114      7.23736     11.99695        -0.031012     -0.282606     -0.000042
     -0.25054      7.24218     18.90312         0.010469      0.029480     -0.006496
      6.14619      3.83685      1.62988         0.009665      0.015690     -0.003561
      6.15333      3.82838      8.56202        -0.173343      0.130099      0.014488
      6.15263      3.83497     15.43147        -0.150737      0.119539     -0.010434
     -1.36979      4.43548      5.09156        -0.012410     -0.027992     -0.005777
     -1.40609      4.50553     11.99695         0.260255      0.114432     -0.000036
     -1.37056      4.43435     18.90311        -0.030771     -0.005672     -0.006482
      3.15626      3.40433      1.62988        -0.018425      0.000523     -0.003558
      3.16002      3.41474      8.56202        -0.025999     -0.215192      0.014483
      3.15466      3.41085     15.43147        -0.028147     -0.190324     -0.010435
      1.61973      4.86841      5.09157         0.030450      0.003208     -0.005776
      1.57722      4.80194     11.99695        -0.229241      0.168177     -0.000033
      1.62109      4.86830     18.90312         0.020303     -0.023823     -0.006485
      0.00000     -0.00000      1.90233         0.000002     -0.000001     -0.003445
     -4.77608      8.27241     15.73066         0.000005     -0.000002      0.016676
     -0.00000      0.00000      5.36063         0.000004      0.000001      0.002873
      0.00000     -0.00000      8.80697         0.000001     -0.000002     -0.060400
     -0.00000      0.00000     19.17807        -0.000002     -0.000001     -0.003039
      1.19590      2.07189      1.65398        -0.001592      0.003570     -0.000803
      1.19812      2.08039      8.52064        -0.043043     -0.071465      0.014430
      1.19038      2.06214     15.52170        -0.027950     -0.066422     -0.019616
      3.58158      6.20121      5.08882        -0.001005     -0.002592      0.018213
      3.46956      5.98589     12.03519         0.038407     -0.036611     -0.000801
      3.57939      6.20035     18.95345         0.001683     -0.000175     -0.021599
      7.15990     -0.00027      1.65398        -0.002281     -0.003162     -0.000794
      7.15143     -0.00259      8.52064         0.083400     -0.001526      0.014422
      2.39503      8.27224     15.52170         0.071495      0.009004     -0.019616
      2.39096      0.00113      5.08882         0.002738      0.000423      0.018206
      2.63344      0.01179     12.03519         0.012508      0.051569     -0.000790
     -2.38328      8.27208     18.95345        -0.000688      0.001547     -0.021596
     -3.57972      6.20079      1.65398         0.003880     -0.000400     -0.000796
     -3.57347      6.19461      8.52064        -0.040380      0.072996      0.014425
     -3.58541      6.21044     15.52170        -0.043552      0.057414     -0.019613
     -1.19646      2.07006      5.08882        -0.001744      0.002166      0.018219
     -1.32693      2.27473     12.03519        -0.050933     -0.014949     -0.000786
     -1.19611      2.07239     18.95345        -0.000995     -0.001368     -0.021601
     -0.00000      5.51494      6.81422         0.000003     -0.000000      0.017009
     -0.00000      5.51494     13.81751        -0.000003      0.000004     -0.122048
     -0.00000      5.51494     20.67964         0.000000      0.000001     -0.010373
      4.77608      2.75747      6.80281         0.000008      0.000006      0.001661
      4.77608      2.75747     13.77563        -0.000002     -0.000005     -0.034550
      4.77608      2.75747     20.65842        -0.000001     -0.000002      0.011225
      4.77608      2.75747      3.37870         0.000005      0.000004      0.006301
      4.77608      2.75747     10.26741        -0.000001     -0.000010      0.026791
      4.77608      2.75747     17.24089        -0.000000     -0.000003     -0.008762
      0.00000      5.51494      3.36083         0.000002     -0.000004      0.005740
      0.00000      5.51494     10.23358        -0.000002      0.000011      0.105784
      0.00000      5.51494     17.22144         0.000000      0.000001      0.007849
      3.67356      0.24935      1.66390        -0.014570      0.002084     -0.009096
      3.66773      0.24918      8.59157        -0.161821     -0.146158     -0.217188
      3.67293      0.24962     15.47127        -0.185553     -0.142308      0.212163
      1.10198      8.02308      5.12291         0.026431     -0.026579     -0.122550
      1.17115      8.03702     12.03059         0.097875     -0.076490      0.016062
      1.10258      8.02366     18.93917         0.008743     -0.058012      0.092614
      7.49943      3.05672      1.66390         0.005481     -0.013694     -0.009073
      7.50249      3.05176      8.59157         0.207507     -0.067297     -0.217473
      7.49952      3.05604     15.47127         0.216032     -0.089515      0.212224
     -2.72311      5.21522      5.12291         0.009825      0.036074     -0.122588
     -2.76977      5.26815     12.03060         0.017329      0.123048      0.016051
     -2.72391      5.21544     18.93917         0.045862      0.036565      0.092657
      3.15524      4.96633      1.66390         0.009114      0.011596     -0.009073
      3.15801      4.97146      8.59157        -0.045522      0.213375     -0.217487
      3.15579      4.96675     15.47126        -0.030496      0.231872      0.212230
      1.62113      3.30653      5.12291        -0.036248     -0.009514     -0.122598
      1.59862      3.23965     12.03059        -0.115208     -0.046533      0.016043
      1.62133      3.30572     18.93917        -0.054580      0.021426      0.092657
     -0.00000      0.00000      6.33847        -0.000002      0.000000      0.002259
      0.00000     -0.00000      9.78224         0.000004     -0.000000     -0.057330
     -0.00000      0.00000     20.15709        -0.000002      0.000000     -0.003485
     -4.77608      8.27241      2.88074         0.000001     -0.000002     -0.002606
     -4.77607      8.27241     16.70830        -0.000001      0.000002      0.107357
 -----------------------------------------------------------------------------------
    total drift:                               -0.000035      0.000002      0.003474


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.64281312 eV

  energy  without entropy=     -926.64281312  energy(sigma->0) =     -926.64281312
 
 d Force = 0.6180922E-01[ 0.144E-01, 0.109E+00]  d Energy = 0.6168552E-01 0.124E-03
 d Force = 0.1613664E+02[ 0.160E+02, 0.163E+02]  d Ewald  = 0.1613532E+02 0.132E-02


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.061686  1 .order   -0.061809   -0.109233   -0.014385
  (g-gl).g = 0.819E-01      g.g   = 0.791E-01  gl.gl    = 0.105E+00
 g(Force)  = 0.791E-01   g(Stress)= 0.000E+00 ortho     = 0.435E-03
 gamma     =   0.78038
 trial     =   1.37505
 opt step  =   1.58360  (harmonic =   1.58360) maximal distance =0.03146083
 next E    =  -926.644028   (d E  =  -0.06290)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60885.77 KBytes
  max/ min on nodes  :       5702.50       4752.42

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time   16.97: real time   17.06


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.58: real time    1.58
       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    1.69: real time    1.69

 eigenvalue-minimisations  :  4482
 total energy-change (2. order) : 0.4701383E-03  (-0.6638769E-01)
 number of electron     855.9999980 magnetization 
 augmentation part      122.1687062 magnetization 

 Broyden mixing:
  rms(total) = 0.30106E-01    rms(broyden)= 0.30057E-01
  rms(prec ) = 0.30570E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48531.11801712
  -Hartree energ DENC   =    -17796.67665013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25750197
  PAW double counting   =    101312.65725948  -101306.74922784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8019.93746253
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.64234261 eV

  energy without entropy =     -926.64234261  energy(sigma->0) =     -926.64234261


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




----------------------------------------- Iteration   11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.1880818E-02  (-0.2422593E-02)
 number of electron     855.9999980 magnetization 
 augmentation part      122.1697219 magnetization 

 Broyden mixing:
  rms(total) = 0.10237E-01    rms(broyden)= 0.10209E-01
  rms(prec ) = 0.10720E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0648
  1.0648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48531.11801712
  -Hartree energ DENC   =    -17796.04918436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21522317
  PAW double counting   =    101251.17254818  -101245.26183478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.52721207
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.64422343 eV

  energy without entropy =     -926.64422343  energy(sigma->0) =     -926.64422343


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




----------------------------------------- Iteration   11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.26: real time    1.27

 eigenvalue-minimisations  :  4842
 total energy-change (2. order) : 0.2202824E-03  (-0.8618706E-04)
 number of electron     855.9999980 magnetization 
 augmentation part      122.1684775 magnetization 

 Broyden mixing:
  rms(total) = 0.60905E-02    rms(broyden)= 0.60861E-02
  rms(prec ) = 0.63926E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6604
  1.0188  2.3020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48531.11801712
  -Hartree energ DENC   =    -17795.98117873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21490352
  PAW double counting   =    101237.32110513  -101231.39650471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.60856479
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.64400315 eV

  energy without entropy =     -926.64400315  energy(sigma->0) =     -926.64400315


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




----------------------------------------- Iteration   11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.15: real time    1.16

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) : 0.2833558E-04  (-0.5917179E-04)
 number of electron     855.9999980 magnetization 
 augmentation part      122.1661949 magnetization 

 Broyden mixing:
  rms(total) = 0.24885E-02    rms(broyden)= 0.24861E-02
  rms(prec ) = 0.26610E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3657
  2.2217  0.9376  0.9376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48531.11801712
  -Hartree energ DENC   =    -17795.92392892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21625915
  PAW double counting   =    101219.00314527  -101213.05753505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.68815170
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.64397481 eV

  energy without entropy =     -926.64397481  energy(sigma->0) =     -926.64397481


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




----------------------------------------- Iteration   11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.94: real time    0.94
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.34: real time    1.35

 eigenvalue-minimisations  :  5323
 total energy-change (2. order) : 0.1654838E-04  (-0.5356356E-05)
 number of electron     855.9999980 magnetization 
 augmentation part      122.1664477 magnetization 

 Broyden mixing:
  rms(total) = 0.11825E-02    rms(broyden)= 0.11822E-02
  rms(prec ) = 0.12618E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4428
  2.5105  1.2030  1.2030  0.8547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48531.11801712
  -Hartree energ DENC   =    -17795.88316444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21271353
  PAW double counting   =    101216.99688241  -101211.04957931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.72704689
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.64395826 eV

  energy without entropy =     -926.64395826  energy(sigma->0) =     -926.64395826


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




----------------------------------------- Iteration   11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.24: real time    1.25

 eigenvalue-minimisations  :  4835
 total energy-change (2. order) :-0.1150082E-05  (-0.3403726E-05)
 number of electron     855.9999980 magnetization 
 augmentation part      122.1671122 magnetization 

 Broyden mixing:
  rms(total) = 0.57550E-03    rms(broyden)= 0.57472E-03
  rms(prec ) = 0.62880E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3967
  2.4760  1.2648  1.0236  1.1095  1.1095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48531.11801712
  -Hartree energ DENC   =    -17795.86188704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21067637
  PAW double counting   =    101212.84446013  -101206.89312542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.75031989
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.64395941 eV

  energy without entropy =     -926.64395941  energy(sigma->0) =     -926.64395941


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




----------------------------------------- Iteration   11(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.68: real time    0.68
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    1.03

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) : 0.5402544E-06  (-0.7991590E-06)
 number of electron     855.9999980 magnetization 
 augmentation part      122.1671122 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48531.11801712
  -Hartree energ DENC   =    -17795.88437019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21244907
  PAW double counting   =    101213.14405272  -101207.19255211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.72977480
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.64395887 eV

  energy without entropy =     -926.64395887  energy(sigma->0) =     -926.64395887


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




 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 -71.2599       2 -71.5380       3 -71.7081       4 -71.3884       5 -71.9235
       6 -71.2668       7 -71.2599       8 -71.5379       9 -71.7081      10 -71.3884
      11 -71.9235      12 -71.2668      13 -71.2599      14 -71.5379      15 -71.7081
      16 -71.3884      17 -71.9235      18 -71.2668      19 -71.3091      20 -71.9629
      21 -71.3812      22 -71.2390      23 -71.7087      24 -71.4826      25 -71.3091
      26 -71.9629      27 -71.3812      28 -71.2390      29 -71.7087      30 -71.4826
      31 -71.3091      32 -71.9629      33 -71.3812      34 -71.2390      35 -71.7087
      36 -71.4826      37 -71.4818      38 -71.8313      39 -71.8113      40 -71.5857
      41 -72.1752      42 -71.5749      43 -71.4818      44 -71.8313      45 -71.8113
      46 -71.5858      47 -72.1752      48 -71.5749      49 -71.4818      50 -71.8313
      51 -71.8113      52 -71.5858      53 -72.1752      54 -71.5749      55 -71.4568
      56 -71.8535      57 -71.8263      58 -71.5541      59 -72.2519      60 -71.5323
      61 -71.4568      62 -71.8535      63 -71.8263      64 -71.5541      65 -72.2519
      66 -71.5323      67 -71.4568      68 -71.8535      69 -71.8263      70 -71.5541
      71 -72.2519      72 -71.5323      73 -70.9238      74 -71.1054      75 -71.0365
      76 -71.3619      77 -70.9834      78 -44.3479      79 -44.6841      80 -44.6122
      81 -44.4527      82 -45.3506      83 -44.4290      84 -44.3479      85 -44.6841
      86 -44.6122      87 -44.4527      88 -45.3506      89 -44.4291      90 -44.3479
      91 -44.6841      92 -44.6122      93 -44.4527      94 -45.3506      95 -44.4290
      96 -44.8488      97 -45.1996      98 -44.6901      99 -44.8314     100 -45.0175
     101 -44.5969     102 -44.6899     103 -45.1133     104 -44.9156     105 -44.6072
     106 -45.0942     107 -44.7512     108 -86.2959     109 -86.6685     110 -86.6433
     111 -86.3949     112 -86.9935     113 -86.3746     114 -86.2959     115 -86.6685
     116 -86.6433     117 -86.3949     118 -86.9935     119 -86.3746     120 -86.2959
     121 -86.6685     122 -86.6433     123 -86.3949     124 -86.9935     125 -86.3746
     126 -35.7790     127 -36.2578     128 -35.6836     129 -35.6479     130 -35.8175
 
 
 
 E-fermi :   2.2744     XC(G=0):  -9.9340     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4895      2.00000
      2     -36.4889      2.00000
      3     -36.4889      2.00000
      4     -36.3140      2.00000
      5     -36.2294      2.00000
      6     -36.2187      2.00000
      7     -36.1427      2.00000
      8     -36.0234      2.00000
      9     -35.9594      2.00000
     10     -35.9499      2.00000
     11     -35.8714      2.00000
     12     -35.8110      2.00000
     13     -35.8084      2.00000
     14     -35.8084      2.00000
     15     -35.8000      2.00000
     16     -35.7999      2.00000
     17     -35.7397      2.00000
     18     -35.7368      2.00000
     19     -35.7368      2.00000
     20     -35.7260      2.00000
     21     -35.7158      2.00000
     22     -35.5771      2.00000
     23     -35.5744      2.00000
     24     -35.5744      2.00000
     25     -35.5538      2.00000
     26     -35.5510      2.00000
     27     -35.5510      2.00000
     28     -35.4726      2.00000
     29     -35.4699      2.00000
     30     -35.4699      2.00000
     31     -18.7347      2.00000
     32     -18.7079      2.00000
     33     -18.7079      2.00000
     34     -18.4151      2.00000
     35     -18.3679      2.00000
     36     -18.3679      2.00000
     37     -18.3615      2.00000
     38     -18.2910      2.00000
     39     -18.2910      2.00000
     40     -18.1273      2.00000
     41     -18.1030      2.00000
     42     -18.0708      2.00000
     43     -18.0708      2.00000
     44     -18.0446      2.00000
     45     -18.0446      2.00000
     46     -17.9912      2.00000
     47     -17.9121      2.00000
     48     -17.9121      2.00000
     49     -17.8124      2.00000
     50     -17.8075      2.00000
     51     -17.8075      2.00000
     52     -17.7586      2.00000
     53     -17.6356      2.00000
     54     -17.5827      2.00000
     55     -17.5687      2.00000
     56     -17.5687      2.00000
     57     -17.5195      2.00000
     58     -17.4836      2.00000
     59     -17.4836      2.00000
     60     -17.4241      2.00000
     61     -17.4241      2.00000
     62     -17.3891      2.00000
     63     -17.3891      2.00000
     64     -17.3405      2.00000
     65     -17.2632      2.00000
     66     -17.2442      2.00000
     67     -17.2442      2.00000
     68     -17.2289      2.00000
     69     -17.2160      2.00000
     70     -17.2160      2.00000
     71     -17.2040      2.00000
     72     -17.1760      2.00000
     73     -17.1225      2.00000
     74     -17.1225      2.00000
     75     -17.1216      2.00000
     76     -17.1134      2.00000
     77     -17.1134      2.00000
     78     -17.0955      2.00000
     79     -17.0902      2.00000
     80     -17.0410      2.00000
     81     -17.0406      2.00000
     82     -17.0406      2.00000
     83     -17.0172      2.00000
     84     -17.0172      2.00000
     85     -16.9971      2.00000
     86     -16.9971      2.00000
     87     -16.9826      2.00000
     88     -16.9826      2.00000
     89     -16.9809      2.00000
     90     -16.9551      2.00000
     91     -16.9441      2.00000
     92     -16.9441      2.00000
     93     -16.9245      2.00000
     94     -16.9172      2.00000
     95     -16.8995      2.00000
     96     -16.8995      2.00000
     97     -16.8841      2.00000
     98     -16.8841      2.00000
     99     -16.8674      2.00000
    100     -16.8674      2.00000
    101     -16.8664      2.00000
    102     -16.8639      2.00000
    103     -16.8207      2.00000
    104     -16.8207      2.00000
    105     -16.8033      2.00000
    106     -16.8033      2.00000
    107     -16.8016      2.00000
    108     -16.7914      2.00000
    109     -16.7751      2.00000
    110     -16.7609      2.00000
    111     -16.7609      2.00000
    112     -16.7321      2.00000
    113     -16.7232      2.00000
    114     -16.7232      2.00000
    115     -16.7206      2.00000
    116     -16.7075      2.00000
    117     -16.7074      2.00000
    118     -16.6994      2.00000
    119     -16.6994      2.00000
    120     -16.6751      2.00000
    121     -16.6751      2.00000
    122     -16.6360      2.00000
    123     -16.6360      2.00000
    124     -16.6162      2.00000
    125     -16.6078      2.00000
    126     -16.5944      2.00000
    127     -16.5944      2.00000
    128     -16.5854      2.00000
    129     -16.5799      2.00000
    130     -16.5799      2.00000
    131     -16.5031      2.00000
    132     -16.5031      2.00000
    133     -16.4817      2.00000
    134     -16.4686      2.00000
    135     -16.4686      2.00000
    136     -16.4342      2.00000
    137     -16.3798      2.00000
    138     -16.3798      2.00000
    139     -15.8231      2.00000
    140     -15.8129      2.00000
    141     -15.8129      2.00000
    142     -15.6809      2.00000
    143     -15.6809      2.00000
    144     -15.6595      2.00000
    145     -15.5403      2.00000
    146     -15.5316      2.00000
    147     -15.5316      2.00000
    148     -15.4563      2.00000
    149     -15.4339      2.00000
    150     -15.4339      2.00000
    151     -15.4177      2.00000
    152     -15.4133      2.00000
    153     -15.4133      2.00000
    154     -15.3773      2.00000
    155     -15.3773      2.00000
    156     -15.3606      2.00000
    157     -15.2773      2.00000
    158     -15.2773      2.00000
    159     -15.2590      2.00000
    160     -15.2426      2.00000
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    162     -15.2274      2.00000
    163     -15.2046      2.00000
    164     -15.1936      2.00000
    165     -15.1936      2.00000
    166     -15.1756      2.00000
    167     -15.1756      2.00000
    168     -15.1718      2.00000
    169     -15.1374      2.00000
    170     -15.1374      2.00000
    171     -15.1100      2.00000
    172     -15.0891      2.00000
    173     -15.0891      2.00000
    174     -15.0723      2.00000
    175     -15.0041      2.00000
    176     -15.0022      2.00000
    177     -15.0022      2.00000
    178     -14.9851      2.00000
    179     -14.9851      2.00000
    180     -14.9769      2.00000
    181     -14.9683      2.00000
    182     -14.9683      2.00000
    183     -14.9565      2.00000
    184     -14.9244      2.00000
    185     -14.9046      2.00000
    186     -14.8755      2.00000
    187     -14.8755      2.00000
    188     -14.8650      2.00000
    189     -14.8650      2.00000
    190     -14.8548      2.00000
    191     -14.7853      2.00000
    192     -14.7852      2.00000
    193     -14.7709      2.00000
    194     -14.7032      2.00000
    195     -14.6101      2.00000
    196     -14.5575      2.00000
    197     -14.4762      2.00000
    198      -5.6023      2.00000
    199      -5.3306      2.00000
    200      -5.3306      2.00000
    201      -5.2139      2.00000
    202      -5.1714      2.00000
    203      -5.0295      2.00000
    204      -5.0295      2.00000
    205      -4.9832      2.00000
    206      -4.9802      2.00000
    207      -4.9802      2.00000
    208      -4.8525      2.00000
    209      -4.7628      2.00000
    210      -4.7628      2.00000
    211      -4.7049      2.00000
    212      -4.7049      2.00000
    213      -4.6764      2.00000
    214      -4.6159      2.00000
    215      -4.6159      2.00000
    216      -3.4271      2.00000
    217      -3.4270      2.00000
    218      -3.4254      2.00000
    219      -3.2621      2.00000
    220      -3.1552      2.00000
    221      -3.1552      2.00000
    222      -3.1233      2.00000
    223      -3.1233      2.00000
    224      -3.1193      2.00000
    225      -3.0775      2.00000
    226      -3.0239      2.00000
    227      -2.9947      2.00000
    228      -2.9947      2.00000
    229      -2.9660      2.00000
    230      -2.9660      2.00000
    231      -2.9589      2.00000
    232      -2.8638      2.00000
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    234      -2.8535      2.00000
    235      -2.8373      2.00000
    236      -2.8256      2.00000
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    238      -2.7828      2.00000
    239      -2.7828      2.00000
    240      -2.7767      2.00000
    241      -2.7690      2.00000
    242      -2.7036      2.00000
    243      -2.7023      2.00000
    244      -2.7023      2.00000
    245      -2.6892      2.00000
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    248      -2.6502      2.00000
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    255      -2.5041      2.00000
    256      -2.4723      2.00000
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    260      -2.3853      2.00000
    261      -2.3743      2.00000
    262      -2.3742      2.00000
    263      -2.3520      2.00000
    264      -2.3294      2.00000
    265      -2.3222      2.00000
    266      -2.3222      2.00000
    267      -2.2196      2.00000
    268      -2.2196      2.00000
    269      -2.2068      2.00000
    270      -2.1952      2.00000
    271      -2.1952      2.00000
    272      -2.1244      2.00000
    273      -1.9429      2.00000
    274      -1.6461      2.00000
    275      -1.4881      2.00000
    276      -1.3650      2.00000
    277      -1.2057      2.00000
    278      -1.2057      2.00000
    279      -1.1119      2.00000
    280      -1.0589      2.00000
    281      -0.9818      2.00000
    282      -0.9597      2.00000
    283      -0.9597      2.00000
    284      -0.9243      2.00000
    285      -0.8702      2.00000
    286      -0.8568      2.00000
    287      -0.8273      2.00000
    288      -0.8273      2.00000
    289      -0.8149      2.00000
    290      -0.8149      2.00000
    291      -0.7774      2.00000
    292      -0.7463      2.00000
    293      -0.7462      2.00000
    294      -0.7147      2.00000
    295      -0.6472      2.00000
    296      -0.6472      2.00000
    297      -0.6321      2.00000
    298      -0.6321      2.00000
    299      -0.5733      2.00000
    300      -0.5733      2.00000
    301      -0.5665      2.00000
    302      -0.5515      2.00000
    303      -0.5340      2.00000
    304      -0.5340      2.00000
    305      -0.4840      2.00000
    306      -0.4840      2.00000
    307      -0.4835      2.00000
    308      -0.4589      2.00000
    309      -0.4589      2.00000
    310      -0.4311      2.00000
    311      -0.4184      2.00000
    312      -0.3872      2.00000
    313      -0.3503      2.00000
    314      -0.3503      2.00000
    315      -0.3155      2.00000
    316      -0.3155      2.00000
    317      -0.2816      2.00000
    318      -0.2816      2.00000
    319      -0.2702      2.00000
    320      -0.2702      2.00000
    321      -0.2131      2.00000
    322      -0.2131      2.00000
    323      -0.1838      2.00000
    324      -0.1786      2.00000
    325      -0.1786      2.00000
    326      -0.1598      2.00000
    327      -0.1598      2.00000
    328      -0.1523      2.00000
    329      -0.1232      2.00000
    330      -0.1232      2.00000
    331      -0.0744      2.00000
    332      -0.0744      2.00000
    333      -0.0627      2.00000
    334      -0.0488      2.00000
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    512       9.7175      0.00000
    513       9.7344      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4894      2.00000
      2     -36.4890      2.00000
      3     -36.4889      2.00000
      4     -36.3140      2.00000
      5     -36.2294      2.00000
      6     -36.2187      2.00000
      7     -36.1427      2.00000
      8     -36.0234      2.00000
      9     -35.9594      2.00000
     10     -35.9499      2.00000
     11     -35.8714      2.00000
     12     -35.8110      2.00000
     13     -35.8084      2.00000
     14     -35.8084      2.00000
     15     -35.8000      2.00000
     16     -35.7999      2.00000
     17     -35.7397      2.00000
     18     -35.7368      2.00000
     19     -35.7367      2.00000
     20     -35.7260      2.00000
     21     -35.7158      2.00000
     22     -35.5772      2.00000
     23     -35.5744      2.00000
     24     -35.5744      2.00000
     25     -35.5538      2.00000
     26     -35.5510      2.00000
     27     -35.5510      2.00000
     28     -35.4727      2.00000
     29     -35.4699      2.00000
     30     -35.4699      2.00000
     31     -18.7817      2.00000
     32     -18.6983      2.00000
     33     -18.6549      2.00000
     34     -18.4388      2.00000
     35     -18.3899      2.00000
     36     -18.3729      2.00000
     37     -18.3332      2.00000
     38     -18.3060      2.00000
     39     -18.2617      2.00000
     40     -18.1496      2.00000
     41     -18.1261      2.00000
     42     -18.0753      2.00000
     43     -18.0618      2.00000
     44     -18.0414      2.00000
     45     -18.0268      2.00000
     46     -18.0082      2.00000
     47     -17.9398      2.00000
     48     -17.8803      2.00000
     49     -17.8582      2.00000
     50     -17.8288      2.00000
     51     -17.7787      2.00000
     52     -17.6435      2.00000
     53     -17.6117      2.00000
     54     -17.6070      2.00000
     55     -17.5775      2.00000
     56     -17.5679      2.00000
     57     -17.4985      2.00000
     58     -17.4870      2.00000
     59     -17.4447      2.00000
     60     -17.4391      2.00000
     61     -17.4294      2.00000
     62     -17.4119      2.00000
     63     -17.3710      2.00000
     64     -17.3163      2.00000
     65     -17.2795      2.00000
     66     -17.2582      2.00000
     67     -17.2541      2.00000
     68     -17.2352      2.00000
     69     -17.2238      2.00000
     70     -17.2165      2.00000
     71     -17.1926      2.00000
     72     -17.1706      2.00000
     73     -17.1648      2.00000
     74     -17.1478      2.00000
     75     -17.1390      2.00000
     76     -17.1068      2.00000
     77     -17.0946      2.00000
     78     -17.0773      2.00000
     79     -17.0720      2.00000
     80     -17.0616      2.00000
     81     -17.0429      2.00000
     82     -17.0404      2.00000
     83     -17.0225      2.00000
     84     -17.0167      2.00000
     85     -17.0050      2.00000
     86     -16.9994      2.00000
     87     -16.9953      2.00000
     88     -16.9883      2.00000
     89     -16.9752      2.00000
     90     -16.9639      2.00000
     91     -16.9500      2.00000
     92     -16.9429      2.00000
     93     -16.9313      2.00000
     94     -16.9212      2.00000
     95     -16.9073      2.00000
     96     -16.8991      2.00000
     97     -16.8790      2.00000
     98     -16.8769      2.00000
     99     -16.8649      2.00000
    100     -16.8544      2.00000
    101     -16.8479      2.00000
    102     -16.8376      2.00000
    103     -16.8315      2.00000
    104     -16.8254      2.00000
    105     -16.8130      2.00000
    106     -16.7991      2.00000
    107     -16.7973      2.00000
    108     -16.7863      2.00000
    109     -16.7777      2.00000
    110     -16.7718      2.00000
    111     -16.7576      2.00000
    112     -16.7507      2.00000
    113     -16.7381      2.00000
    114     -16.7375      2.00000
    115     -16.7259      2.00000
    116     -16.7176      2.00000
    117     -16.7072      2.00000
    118     -16.6909      2.00000
    119     -16.6760      2.00000
    120     -16.6666      2.00000
    121     -16.6565      2.00000
    122     -16.6361      2.00000
    123     -16.6296      2.00000
    124     -16.6222      2.00000
    125     -16.6112      2.00000
    126     -16.6067      2.00000
    127     -16.5926      2.00000
    128     -16.5831      2.00000
    129     -16.5816      2.00000
    130     -16.5689      2.00000
    131     -16.5265      2.00000
    132     -16.5070      2.00000
    133     -16.4769      2.00000
    134     -16.4704      2.00000
    135     -16.4405      2.00000
    136     -16.4357      2.00000
    137     -16.4000      2.00000
    138     -16.3730      2.00000
    139     -15.8299      2.00000
    140     -15.8176      2.00000
    141     -15.7674      2.00000
    142     -15.6859      2.00000
    143     -15.6678      2.00000
    144     -15.6459      2.00000
    145     -15.5720      2.00000
    146     -15.5426      2.00000
    147     -15.5349      2.00000
    148     -15.4688      2.00000
    149     -15.4445      2.00000
    150     -15.4352      2.00000
    151     -15.4209      2.00000
    152     -15.4147      2.00000
    153     -15.3959      2.00000
    154     -15.3836      2.00000
    155     -15.3711      2.00000
    156     -15.3643      2.00000
    157     -15.2937      2.00000
    158     -15.2665      2.00000
    159     -15.2610      2.00000
    160     -15.2477      2.00000
    161     -15.2324      2.00000
    162     -15.2237      2.00000
    163     -15.2129      2.00000
    164     -15.2067      2.00000
    165     -15.1966      2.00000
    166     -15.1836      2.00000
    167     -15.1765      2.00000
    168     -15.1556      2.00000
    169     -15.1332      2.00000
    170     -15.1262      2.00000
    171     -15.1079      2.00000
    172     -15.1071      2.00000
    173     -15.0786      2.00000
    174     -15.0665      2.00000
    175     -15.0356      2.00000
    176     -15.0245      2.00000
    177     -15.0179      2.00000
    178     -15.0064      2.00000
    179     -14.9922      2.00000
    180     -14.9737      2.00000
    181     -14.9603      2.00000
    182     -14.9503      2.00000
    183     -14.9264      2.00000
    184     -14.9083      2.00000
    185     -14.9057      2.00000
    186     -14.8848      2.00000
    187     -14.8775      2.00000
    188     -14.8665      2.00000
    189     -14.8570      2.00000
    190     -14.8221      2.00000
    191     -14.7939      2.00000
    192     -14.7844      2.00000
    193     -14.7586      2.00000
    194     -14.6922      2.00000
    195     -14.5991      2.00000
    196     -14.5457      2.00000
    197     -14.4795      2.00000
    198      -5.5057      2.00000
    199      -5.3969      2.00000
    200      -5.3444      2.00000
    201      -5.1508      2.00000
    202      -5.1292      2.00000
    203      -5.0469      2.00000
    204      -5.0323      2.00000
    205      -5.0173      2.00000
    206      -4.9941      2.00000
    207      -4.9175      2.00000
    208      -4.8361      2.00000
    209      -4.8247      2.00000
    210      -4.7778      2.00000
    211      -4.7324      2.00000
    212      -4.7052      2.00000
    213      -4.6949      2.00000
    214      -4.6300      2.00000
    215      -4.5638      2.00000
    216      -3.6709      2.00000
    217      -3.4669      2.00000
    218      -3.3689      2.00000
    219      -3.3049      2.00000
    220      -3.2122      2.00000
    221      -3.1894      2.00000
    222      -3.1799      2.00000
    223      -3.1417      2.00000
    224      -3.1273      2.00000
    225      -3.0763      2.00000
    226      -3.0697      2.00000
    227      -3.0378      2.00000
    228      -3.0237      2.00000
    229      -3.0026      2.00000
    230      -2.9840      2.00000
    231      -2.9695      2.00000
    232      -2.9345      2.00000
    233      -2.9140      2.00000
    234      -2.8769      2.00000
    235      -2.8242      2.00000
    236      -2.8077      2.00000
    237      -2.7896      2.00000
    238      -2.7884      2.00000
    239      -2.7696      2.00000
    240      -2.7571      2.00000
    241      -2.7438      2.00000
    242      -2.7288      2.00000
    243      -2.7223      2.00000
    244      -2.7135      2.00000
    245      -2.6875      2.00000
    246      -2.6692      2.00000
    247      -2.6289      2.00000
    248      -2.6211      2.00000
    249      -2.6160      2.00000
    250      -2.5978      2.00000
    251      -2.5864      2.00000
    252      -2.5442      2.00000
    253      -2.5295      2.00000
    254      -2.5162      2.00000
    255      -2.4863      2.00000
    256      -2.4670      2.00000
    257      -2.4496      2.00000
    258      -2.4282      2.00000
    259      -2.4067      2.00000
    260      -2.3698      2.00000
    261      -2.3668      2.00000
    262      -2.3561      2.00000
    263      -2.3122      2.00000
    264      -2.2896      2.00000
    265      -2.2475      2.00000
    266      -2.2263      2.00000
    267      -2.2144      2.00000
    268      -2.2038      2.00000
    269      -2.1650      2.00000
    270      -2.1351      2.00000
    271      -2.1085      2.00000
    272      -2.0563      2.00000
    273      -1.9465      2.00000
    274      -1.6380      2.00000
    275      -1.3600      2.00000
    276      -1.3055      2.00000
    277      -1.1819      2.00000
    278      -1.1564      2.00000
    279      -1.1131      2.00000
    280      -1.0445      2.00000
    281      -1.0146      2.00000
    282      -0.9682      2.00000
    283      -0.9220      2.00000
    284      -0.8928      2.00000
    285      -0.8451      2.00000
    286      -0.8420      2.00000
    287      -0.8237      2.00000
    288      -0.8089      2.00000
    289      -0.8057      2.00000
    290      -0.7975      2.00000
    291      -0.7603      2.00000
    292      -0.7363      2.00000
    293      -0.7228      2.00000
    294      -0.6982      2.00000
    295      -0.6888      2.00000
    296      -0.6782      2.00000
    297      -0.6527      2.00000
    298      -0.6291      2.00000
    299      -0.6028      2.00000
    300      -0.5931      2.00000
    301      -0.5735      2.00000
    302      -0.5563      2.00000
    303      -0.5306      2.00000
    304      -0.5154      2.00000
    305      -0.4926      2.00000
    306      -0.4736      2.00000
    307      -0.4363      2.00000
    308      -0.4222      2.00000
    309      -0.4186      2.00000
    310      -0.4091      2.00000
    311      -0.3838      2.00000
    312      -0.3723      2.00000
    313      -0.3602      2.00000
    314      -0.3459      2.00000
    315      -0.3347      2.00000
    316      -0.3248      2.00000
    317      -0.3134      2.00000
    318      -0.2944      2.00000
    319      -0.2874      2.00000
    320      -0.2766      2.00000
    321      -0.2551      2.00000
    322      -0.2398      2.00000
    323      -0.2325      2.00000
    324      -0.2108      2.00000
    325      -0.1969      2.00000
    326      -0.1751      2.00000
    327      -0.1676      2.00000
    328      -0.1592      2.00000
    329      -0.1494      2.00000
    330      -0.1122      2.00000
    331      -0.0912      2.00000
    332      -0.0612      2.00000
    333      -0.0434      2.00000
    334      -0.0346      2.00000
    335      -0.0177      2.00000
    336      -0.0033      2.00000
    337       0.0178      2.00000
    338       0.0297      2.00000
    339       0.0434      2.00000
    340       0.0794      2.00000
    341       0.1100      2.00000
    342       0.1237      2.00000
    343       0.1594      2.00000
    344       0.1670      2.00000
    345       0.1785      2.00000
    346       0.1931      2.00000
    347       0.2103      2.00000
    348       0.2378      2.00000
    349       0.2583      2.00000
    350       0.2997      2.00000
    351       0.3049      2.00000
    352       0.3419      2.00000
    353       0.3617      2.00000
    354       0.3877      2.00000
    355       0.4172      2.00000
    356       0.4396      2.00000
    357       0.4559      2.00000
    358       0.4883      2.00000
    359       0.5128      2.00000
    360       0.5260      2.00000
    361       0.6148      2.00000
    362       0.6179      2.00000
    363       0.6486      2.00000
    364       0.6704      2.00000
    365       0.6872      2.00000
    366       0.7308      2.00000
    367       0.7687      2.00000
    368       0.8199      2.00000
    369       0.8663      2.00000
    370       0.8901      2.00000
    371       0.8929      2.00000
    372       0.9403      2.00000
    373       0.9631      2.00000
    374       0.9997      2.00000
    375       1.0415      2.00000
    376       1.0449      2.00000
    377       1.0696      2.00000
    378       1.0829      2.00000
    379       1.1075      2.00000
    380       1.1335      2.00000
    381       1.1567      2.00000
    382       1.1644      2.00000
    383       1.1894      2.00000
    384       1.1973      2.00000
    385       1.2067      2.00000
    386       1.2228      2.00000
    387       1.2428      2.00000
    388       1.2605      2.00000
    389       1.2651      2.00000
    390       1.2863      2.00000
    391       1.2919      2.00000
    392       1.3157      2.00000
    393       1.3244      2.00000
    394       1.3449      2.00000
    395       1.3507      2.00000
    396       1.3608      2.00000
    397       1.3828      2.00000
    398       1.3905      2.00000
    399       1.4177      2.00000
    400       1.4271      2.00000
    401       1.4359      2.00000
    402       1.4432      2.00000
    403       1.4669      2.00000
    404       1.4752      2.00000
    405       1.4853      2.00000
    406       1.4976      2.00000
    407       1.5161      2.00000
    408       1.5368      2.00000
    409       1.5656      2.00000
    410       1.5732      2.00000
    411       1.5840      2.00000
    412       1.5901      2.00000
    413       1.6169      2.00000
    414       1.6318      2.00000
    415       1.6574      2.00000
    416       1.6702      2.00000
    417       1.6821      2.00000
    418       1.7101      2.00000
    419       1.7307      2.00000
    420       1.7526      2.00000
    421       1.7655      2.00000
    422       1.7891      2.00000
    423       1.8083      2.00000
    424       1.8502      2.00000
    425       1.9046      2.00000
    426       1.9361      2.00000
    427       1.9647      2.00000
    428       2.0157      2.00000
    429       5.8720      0.00000
    430       7.6347      0.00000
    431       7.7466      0.00000
    432       7.8817      0.00000
    433       7.9011      0.00000
    434       8.0379      0.00000
    435       8.1238      0.00000
    436       8.2211      0.00000
    437       8.2885      0.00000
    438       8.3577      0.00000
    439       8.4002      0.00000
    440       8.4306      0.00000
    441       8.5015      0.00000
    442       8.5046      0.00000
    443       8.5479      0.00000
    444       8.5697      0.00000
    445       8.6262      0.00000
    446       8.6352      0.00000
    447       8.6551      0.00000
    448       8.6730      0.00000
    449       8.6931      0.00000
    450       8.7105      0.00000
    451       8.7534      0.00000
    452       8.7978      0.00000
    453       8.8011      0.00000
    454       8.8358      0.00000
    455       8.8450      0.00000
    456       8.8545      0.00000
    457       8.8881      0.00000
    458       8.9005      0.00000
    459       8.9316      0.00000
    460       8.9529      0.00000
    461       8.9602      0.00000
    462       8.9749      0.00000
    463       9.0044      0.00000
    464       9.0232      0.00000
    465       9.0466      0.00000
    466       9.0617      0.00000
    467       9.0712      0.00000
    468       9.0934      0.00000
    469       9.1183      0.00000
    470       9.1362      0.00000
    471       9.1525      0.00000
    472       9.1714      0.00000
    473       9.1851      0.00000
    474       9.1974      0.00000
    475       9.2049      0.00000
    476       9.2271      0.00000
    477       9.2344      0.00000
    478       9.2546      0.00000
    479       9.2593      0.00000
    480       9.2736      0.00000
    481       9.3006      0.00000
    482       9.3071      0.00000
    483       9.3156      0.00000
    484       9.3234      0.00000
    485       9.3546      0.00000
    486       9.3732      0.00000
    487       9.3792      0.00000
    488       9.3815      0.00000
    489       9.3935      0.00000
    490       9.4224      0.00000
    491       9.4355      0.00000
    492       9.4409      0.00000
    493       9.4773      0.00000
    494       9.4858      0.00000
    495       9.5036      0.00000
    496       9.5107      0.00000
    497       9.5172      0.00000
    498       9.5329      0.00000
    499       9.5431      0.00000
    500       9.5596      0.00000
    501       9.5752      0.00000
    502       9.5816      0.00000
    503       9.5958      0.00000
    504       9.6053      0.00000
    505       9.6248      0.00000
    506       9.6407      0.00000
    507       9.6552      0.00000
    508       9.6588      0.00000
    509       9.6758      0.00000
    510       9.6916      0.00000
    511       9.7021      0.00000
    512       9.7159      0.00000
    513       9.7548      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
 12.337 -15.024   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.024  18.316  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.516   0.026   0.020  10.236  -0.034  -0.027
 -0.065   0.083   0.026  -8.593  -0.053  -0.034  10.340   0.071
 -0.043   0.055   0.020  -0.053  -8.546  -0.027   0.071  10.278
 -0.029   0.037  10.236  -0.034  -0.027 -12.153   0.046   0.036
  0.082  -0.105  -0.034  10.340   0.071   0.046 -12.293  -0.095
  0.054  -0.069  -0.027   0.071  10.278   0.036  -0.095 -12.209
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.086   0.248   0.165  -0.037   0.109   0.072
  0.522   0.138  -0.081   0.232   0.153  -0.020   0.060   0.040
 -0.086  -0.081   2.211  -0.037  -0.043   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.379   0.112  -0.036   0.378   0.080
  0.165   0.153  -0.043   0.112   2.262  -0.030   0.080   0.306
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.031   0.080   0.306  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16657.21721-16657.23119-15217.12737    -0.00566    -0.00158     0.00308
  Hartree  5664.35486  5664.34507  6467.18248    -0.00430    -0.00036     0.00109
  E(xc)   -4017.15534 -4017.15550 -4012.22267    -0.00012    -0.00000     0.00000
  Local   -2137.51642 -2137.49564 -4319.28800     0.00726     0.00182    -0.00395
  n-local -2152.95702 -2152.95650 -2169.80289     0.00087    -0.00003     0.00004
  augment  1156.29644  1156.29854  1158.63510     0.00132     0.00000    -0.00000
  Kinetic 14975.02188 14975.02093 14921.54668    -0.00048     0.00010    -0.00014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.19300   -49.19447   -51.09686    -0.00112    -0.00005     0.00012
  in kB     -48.10451   -48.10595   -49.96624    -0.00109    -0.00005     0.00011
  external pressure =      -48.73 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.444E+01 0.108E+03   -.111E+03 0.499E+01 -.135E+03   0.176E+02 -.944E+01 0.266E+02   0.501E-04 0.147E-03 -.639E-03
   0.965E+02 0.815E+01 0.776E+02   -.114E+03 0.728E+00 -.105E+03   0.176E+02 -.889E+01 0.277E+02   -.278E-03 0.161E-04 0.117E-02
   0.140E+03 0.101E+02 0.126E+03   -.158E+03 -.646E+00 -.151E+03   0.182E+02 -.940E+01 0.251E+02   0.500E-03 0.331E-03 -.188E-02
   -.897E+02 0.536E+00 -.121E+03   0.106E+03 -.115E+02 0.147E+03   -.163E+02 0.110E+02 -.265E+02   0.384E-04 -.423E-03 0.200E-02
   -.149E+03 -.178E+02 -.759E+02   0.166E+03 0.732E+01 0.104E+03   -.161E+02 0.106E+02 -.284E+02   -.849E-04 0.113E-03 -.531E-03
   -.874E+02 -.178E+01 -.906E+02   0.104E+03 -.879E+01 0.118E+03   -.165E+02 0.106E+02 -.276E+02   -.636E-04 -.113E-04 -.502E-03
   -.507E+02 0.790E+02 0.108E+03   0.514E+02 -.989E+02 -.135E+03   -.625E+00 0.200E+02 0.266E+02   -.152E-03 -.290E-04 -.638E-03
   -.553E+02 0.795E+02 0.776E+02   0.564E+02 -.991E+02 -.105E+03   -.110E+01 0.197E+02 0.277E+02   0.125E-03 -.249E-03 0.116E-02
   -.786E+02 0.116E+03 0.126E+03   0.794E+02 -.136E+03 -.151E+03   -.939E+00 0.204E+02 0.251E+02   -.537E-03 0.266E-03 -.189E-02
   0.444E+02 -.779E+02 -.121E+03   -.430E+02 0.975E+02 0.147E+03   -.138E+01 -.196E+02 -.265E+02   0.348E-03 0.246E-03 0.200E-02
   0.901E+02 -.120E+03 -.759E+02   -.892E+02 0.140E+03 0.104E+03   -.114E+01 -.192E+02 -.284E+02   -.442E-04 -.128E-03 -.528E-03
   0.452E+02 -.748E+02 -.906E+02   -.443E+02 0.944E+02 0.118E+03   -.912E+00 -.196E+02 -.276E+02   0.422E-04 -.488E-04 -.501E-03
   -.431E+02 -.834E+02 0.108E+03   0.600E+02 0.940E+02 -.135E+03   -.170E+02 -.105E+02 0.266E+02   0.103E-03 -.117E-03 -.638E-03
   -.412E+02 -.877E+02 0.776E+02   0.577E+02 0.984E+02 -.105E+03   -.165E+02 -.108E+02 0.277E+02   0.154E-03 0.233E-03 0.116E-02
   -.611E+02 -.126E+03 0.126E+03   0.783E+02 0.137E+03 -.151E+03   -.172E+02 -.110E+02 0.251E+02   0.416E-04 -.599E-03 -.188E-02
   0.453E+02 0.774E+02 -.121E+03   -.630E+02 -.860E+02 0.147E+03   0.177E+02 0.862E+01 -.265E+02   -.387E-03 0.177E-03 0.200E-02
   0.593E+02 0.138E+03 -.759E+02   -.765E+02 -.147E+03 0.104E+03   0.172E+02 0.864E+01 -.284E+02   0.134E-03 0.252E-04 -.534E-03
   0.422E+02 0.766E+02 -.906E+02   -.596E+02 -.856E+02 0.118E+03   0.174E+02 0.900E+01 -.276E+02   0.221E-04 0.607E-04 -.502E-03
   -.935E+02 -.596E+01 0.926E+02   0.111E+03 -.326E+01 -.120E+03   -.177E+02 0.923E+01 0.271E+02   -.543E-04 0.204E-05 0.653E-03
   -.149E+03 -.183E+02 0.645E+02   0.167E+03 0.892E+01 -.921E+02   -.174E+02 0.946E+01 0.278E+02   -.127E-03 0.975E-04 -.319E-04
   -.957E+02 -.391E+01 0.124E+03   0.113E+03 -.579E+01 -.150E+03   -.175E+02 0.971E+01 0.261E+02   0.744E-04 -.366E-03 -.171E-02
   0.875E+02 0.276E+00 -.106E+03   -.104E+03 0.105E+02 0.133E+03   0.164E+02 -.108E+02 -.271E+02   0.411E-04 0.200E-03 0.803E-03
   0.123E+03 0.474E+01 -.127E+03   -.140E+03 0.593E+01 0.153E+03   0.169E+02 -.106E+02 -.260E+02   0.490E-03 0.194E-03 0.138E-02
   0.913E+02 0.418E+01 -.766E+02   -.108E+03 0.602E+01 0.105E+03   0.166E+02 -.102E+02 -.281E+02   -.368E-03 -.241E-04 -.907E-03
   0.519E+02 -.780E+02 0.926E+02   -.528E+02 0.979E+02 -.120E+03   0.854E+00 -.199E+02 0.271E+02   0.260E-04 -.484E-04 0.652E-03
   0.904E+02 -.120E+03 0.645E+02   -.911E+02 0.140E+03 -.921E+02   0.505E+00 -.198E+02 0.278E+02   -.122E-04 -.158E-03 -.366E-04
   0.512E+02 -.809E+02 0.124E+03   -.516E+02 0.101E+03 -.150E+03   0.341E+00 -.200E+02 0.261E+02   0.280E-03 0.248E-03 -.171E-02
   -.440E+02 0.756E+02 -.106E+03   0.429E+02 -.952E+02 0.133E+03   0.113E+01 0.196E+02 -.271E+02   -.194E-03 -.638E-04 0.804E-03
   -.658E+02 0.105E+03 -.127E+03   0.650E+02 -.124E+03 0.153E+03   0.748E+00 0.199E+02 -.260E+02   -.419E-03 0.328E-03 0.139E-02
   -.493E+02 0.770E+02 -.766E+02   0.488E+02 -.965E+02 0.105E+03   0.521E+00 0.195E+02 -.281E+02   0.206E-03 -.307E-03 -.908E-03
   0.416E+02 0.839E+02 0.926E+02   -.584E+02 -.946E+02 -.120E+03   0.168E+02 0.107E+02 0.271E+02   0.277E-04 0.471E-04 0.653E-03
   0.587E+02 0.138E+03 0.645E+02   -.756E+02 -.149E+03 -.921E+02   0.169E+02 0.103E+02 0.278E+02   0.148E-03 0.714E-04 -.303E-04
   0.445E+02 0.849E+02 0.124E+03   -.616E+02 -.951E+02 -.150E+03   0.172E+02 0.103E+02 0.261E+02   -.356E-03 0.118E-03 -.171E-02
   -.435E+02 -.759E+02 -.106E+03   0.610E+02 0.847E+02 0.133E+03   -.175E+02 -.880E+01 -.271E+02   0.154E-03 -.136E-03 0.802E-03
   -.576E+02 -.109E+03 -.127E+03   0.753E+02 0.119E+03 0.153E+03   -.176E+02 -.933E+01 -.260E+02   -.720E-04 -.525E-03 0.138E-02
   -.420E+02 -.812E+02 -.766E+02   0.592E+02 0.905E+02 0.105E+03   -.172E+02 -.931E+01 -.281E+02   0.165E-03 0.331E-03 -.906E-03
   -.631E+02 -.240E+02 0.143E+01   0.888E+02 0.431E+02 -.137E+01   -.257E+02 -.192E+02 -.570E-01   0.221E-03 0.151E-03 0.485E-04
   -.633E+02 -.189E+02 -.228E+02   0.888E+02 0.380E+02 0.221E+02   -.256E+02 -.192E+02 0.813E+00   0.914E-03 0.863E-03 0.168E-02
   -.633E+02 -.166E+02 0.223E+02   0.889E+02 0.355E+02 -.214E+02   -.256E+02 -.189E+02 -.932E+00   0.107E-02 0.102E-02 -.176E-02
   0.638E+02 0.246E+02 -.153E+02   -.895E+02 -.438E+02 0.151E+02   0.258E+02 0.192E+02 0.331E+00   -.296E-03 -.201E-03 0.145E-02
   0.622E+02 0.508E+01 -.384E+01   -.868E+02 -.265E+02 0.392E+01   0.245E+02 0.215E+02 -.778E-01   0.245E-03 -.121E-03 -.285E-03
   0.635E+02 0.240E+02 0.182E+02   -.893E+02 -.432E+02 -.178E+02   0.257E+02 0.192E+02 -.465E+00   -.202E-03 -.140E-03 -.117E-02
   0.523E+02 -.426E+02 0.143E+01   -.818E+02 0.553E+02 -.137E+01   0.295E+02 -.127E+02 -.570E-01   -.241E-03 0.116E-03 0.483E-04
   0.481E+02 -.453E+02 -.228E+02   -.773E+02 0.579E+02 0.221E+02   0.294E+02 -.126E+02 0.813E+00   -.121E-02 0.361E-03 0.168E-02
   0.460E+02 -.466E+02 0.223E+02   -.752E+02 0.592E+02 -.214E+02   0.292E+02 -.127E+02 -.932E+00   -.142E-02 0.411E-03 -.175E-02
   -.532E+02 0.429E+02 -.153E+02   0.827E+02 -.556E+02 0.151E+02   -.295E+02 0.127E+02 0.331E+00   0.322E-03 -.156E-03 0.145E-02
   -.355E+02 0.513E+02 -.384E+01   0.663E+02 -.619E+02 0.392E+01   -.309E+02 0.105E+02 -.777E-01   -.206E-04 0.262E-03 -.286E-03
   -.525E+02 0.430E+02 0.182E+02   0.820E+02 -.557E+02 -.178E+02   -.295E+02 0.127E+02 -.465E+00   0.222E-03 -.106E-03 -.117E-02
   0.108E+02 0.666E+02 0.143E+01   -.705E+01 -.985E+02 -.137E+01   -.375E+01 0.319E+02 -.570E-01   0.193E-04 -.268E-03 0.482E-04
   0.152E+02 0.643E+02 -.228E+02   -.114E+02 -.959E+02 0.221E+02   -.381E+01 0.317E+02 0.812E+00   0.288E-03 -.122E-02 0.168E-02
   0.173E+02 0.632E+02 0.223E+02   -.137E+02 -.947E+02 -.214E+02   -.357E+01 0.317E+02 -.932E+00   0.351E-03 -.144E-02 -.175E-02
   -.106E+02 -.675E+02 -.153E+02   0.684E+01 0.994E+02 0.151E+02   0.374E+01 -.319E+02 0.331E+00   -.247E-04 0.358E-03 0.145E-02
   -.267E+02 -.564E+02 -.384E+01   0.205E+02 0.884E+02 0.392E+01   0.639E+01 -.320E+02 -.778E-01   -.215E-03 -.142E-03 -.285E-03
   -.110E+02 -.670E+02 0.182E+02   0.726E+01 0.989E+02 -.178E+02   0.375E+01 -.319E+02 -.465E+00   -.196E-04 0.245E-03 -.117E-02
   -.859E+02 0.134E+02 0.438E+01   0.114E+03 0.149E+01 -.510E+01   -.284E+02 -.149E+02 0.713E+00   0.330E-03 0.340E-04 0.290E-04
   -.891E+02 0.134E+02 -.192E+02   0.118E+03 0.173E+01 0.181E+02   -.286E+02 -.151E+02 0.110E+01   -.157E-03 0.335E-04 0.160E-02
   -.910E+02 0.150E+02 0.233E+02   0.120E+03 0.249E-01 -.237E+02   -.288E+02 -.149E+02 0.362E+00   0.148E-03 -.171E-03 -.165E-02
   0.863E+02 -.142E+02 -.117E+02   -.115E+03 -.646E+00 0.108E+02   0.284E+02 0.149E+02 0.887E+00   -.441E-03 -.814E-04 0.130E-02
   0.705E+02 0.914E+01 -.127E+01   -.967E+02 -.260E+02 0.538E+00   0.262E+02 0.166E+02 0.729E+00   0.226E-02 -.926E-03 -.246E-03
   0.858E+02 -.137E+02 0.204E+02   -.114E+03 -.112E+01 -.209E+02   0.284E+02 0.149E+02 0.509E+00   -.508E-03 -.554E-04 -.109E-02
   0.314E+02 -.811E+02 0.438E+01   -.585E+02 0.983E+02 -.510E+01   0.271E+02 -.172E+02 0.713E+00   -.194E-03 0.269E-03 0.292E-04
   0.329E+02 -.839E+02 -.192E+02   -.604E+02 0.101E+03 0.181E+02   0.273E+02 -.172E+02 0.110E+01   0.535E-04 -.152E-03 0.160E-02
   0.325E+02 -.863E+02 0.233E+02   -.600E+02 0.104E+03 -.237E+02   0.274E+02 -.175E+02 0.362E+00   0.781E-04 0.213E-03 -.165E-02
   -.308E+02 0.819E+02 -.117E+02   0.579E+02 -.991E+02 0.108E+02   -.271E+02 0.172E+02 0.887E+00   0.291E-03 -.342E-03 0.130E-02
   -.431E+02 0.565E+02 -.127E+01   0.709E+02 -.707E+02 0.538E+00   -.275E+02 0.144E+02 0.729E+00   -.332E-03 0.242E-02 -.247E-03
   -.310E+02 0.812E+02 0.204E+02   0.581E+02 -.983E+02 -.209E+02   -.271E+02 0.171E+02 0.510E+00   0.302E-03 -.412E-03 -.109E-02
   0.546E+02 0.677E+02 0.438E+01   -.559E+02 -.998E+02 -.510E+01   0.131E+01 0.321E+02 0.713E+00   -.136E-03 -.302E-03 0.288E-04
   0.562E+02 0.705E+02 -.192E+02   -.575E+02 -.103E+03 0.181E+02   0.123E+01 0.323E+02 0.110E+01   0.106E-03 0.117E-03 0.160E-02
   0.585E+02 0.713E+02 0.233E+02   -.600E+02 -.104E+03 -.237E+02   0.148E+01 0.324E+02 0.362E+00   -.224E-03 -.432E-04 -.164E-02
   -.555E+02 -.676E+02 -.117E+02   0.568E+02 0.997E+02 0.108E+02   -.128E+01 -.321E+02 0.887E+00   0.149E-03 0.422E-03 0.130E-02
   -.273E+02 -.656E+02 -.127E+01   0.258E+02 0.967E+02 0.538E+00   0.130E+01 -.309E+02 0.729E+00   -.194E-02 -.150E-02 -.249E-03
   -.548E+02 -.675E+02 0.204E+02   0.561E+02 0.995E+02 -.209E+02   -.129E+01 -.320E+02 0.509E+00   0.205E-03 0.467E-03 -.109E-02
   -.189E-03 -.259E-03 0.301E+02   0.154E-03 0.257E-03 -.630E+02   0.363E-04 0.101E-05 0.329E+02   0.416E-06 -.521E-06 0.112E-03
   -.129E-03 -.463E-03 0.105E+03   0.542E-04 0.554E-03 -.138E+03   0.774E-04 -.922E-04 0.335E+02   0.165E-05 0.163E-05 -.603E-03
   0.358E-03 0.505E-03 0.880E+01   -.371E-03 -.530E-03 -.418E+02   0.174E-04 0.256E-04 0.330E+02   0.874E-06 0.899E-06 0.161E-02
   -.793E-04 -.362E-03 -.398E+02   0.805E-04 0.350E-03 0.621E+01   -.214E-06 0.864E-05 0.335E+02   0.102E-05 0.141E-05 0.719E-03
   0.442E-03 0.440E-03 0.506E+02   -.465E-03 -.448E-03 -.834E+02   0.223E-04 0.738E-05 0.328E+02   0.292E-06 0.100E-06 -.118E-02
   0.108E+03 0.475E+02 0.668E+01   -.106E+03 -.483E+02 -.660E+01   -.198E+01 0.784E+00 -.830E-01   0.165E-03 0.391E-03 0.146E-03
   0.115E+03 0.675E+02 -.690E+02   -.114E+03 -.683E+02 0.683E+02   -.183E+01 0.715E+00 0.689E+00   0.461E-03 0.504E-03 0.313E-02
   0.119E+03 0.726E+02 0.857E+02   -.118E+03 -.737E+02 -.848E+02   -.168E+01 0.101E+01 -.837E+00   0.498E-03 0.738E-03 -.306E-02
   -.108E+03 -.479E+02 -.296E+02   0.106E+03 0.487E+02 0.292E+02   0.198E+01 -.787E+00 0.397E+00   -.110E-03 -.426E-03 0.316E-02
   -.187E+03 -.201E+03 -.147E+02   0.183E+03 0.198E+03 0.146E+02   0.406E+01 0.289E+01 0.472E-01   -.988E-03 -.155E-02 -.679E-03
   -.109E+03 -.473E+02 0.430E+02   0.107E+03 0.482E+02 -.424E+02   0.199E+01 -.831E+00 -.571E+00   -.111E-03 -.470E-03 -.263E-02
   -.949E+02 0.695E+02 0.668E+01   0.946E+02 -.674E+02 -.660E+01   0.309E+00 -.210E+01 -.829E-01   -.421E-03 -.515E-04 0.147E-03
   -.116E+03 0.662E+02 -.690E+02   0.116E+03 -.643E+02 0.683E+02   0.298E+00 -.195E+01 0.690E+00   -.666E-03 0.149E-03 0.313E-02
   -.123E+03 0.671E+02 0.857E+02   0.123E+03 -.652E+02 -.848E+02   -.294E-01 -.196E+01 -.837E+00   -.889E-03 0.695E-04 -.307E-02
   0.957E+02 -.699E+02 -.296E+02   -.953E+02 0.678E+02 0.292E+02   -.310E+00 0.211E+01 0.397E+00   0.423E-03 0.117E-03 0.317E-02
   0.268E+03 -.615E+02 -.147E+02   -.263E+03 0.595E+02 0.146E+02   -.453E+01 0.207E+01 0.472E-01   0.184E-02 -.766E-04 -.685E-03
   0.954E+02 -.705E+02 0.430E+02   -.951E+02 0.684E+02 -.424E+02   -.277E+00 0.214E+01 -.571E+00   0.463E-03 0.138E-03 -.263E-02
   -.127E+02 -.117E+03 0.668E+01   0.111E+02 0.116E+03 -.660E+01   0.167E+01 0.132E+01 -.829E-01   0.256E-03 -.340E-03 0.147E-03
   0.718E+00 -.134E+03 -.690E+02   -.229E+01 0.133E+03 0.683E+02   0.154E+01 0.123E+01 0.689E+00   0.214E-03 -.650E-03 0.313E-02
   0.316E+01 -.140E+03 0.857E+02   -.492E+01 0.139E+03 -.848E+02   0.171E+01 0.955E+00 -.837E+00   0.394E-03 -.801E-03 -.307E-02
   0.127E+02 0.118E+03 -.296E+02   -.110E+02 -.116E+03 0.292E+02   -.167E+01 -.132E+01 0.397E+00   -.315E-03 0.310E-03 0.316E-02
   -.805E+02 0.263E+03 -.147E+02   0.800E+02 -.258E+03 0.146E+02   0.470E+00 -.496E+01 0.472E-01   -.852E-03 0.162E-02 -.674E-03
   0.134E+02 0.118E+03 0.430E+02   -.117E+02 -.117E+03 -.424E+02   -.172E+01 -.131E+01 -.571E+00   -.350E-03 0.334E-03 -.263E-02
   0.811E-03 0.471E-03 -.101E+03   -.789E-03 -.459E-03 0.101E+03   -.177E-04 -.106E-04 0.647E+00   -.774E-06 -.160E-05 0.429E-02
   0.828E-03 0.193E-03 -.271E-01   -.811E-03 -.181E-03 0.135E+01   -.193E-04 -.449E-05 -.144E+01   -.155E-05 -.339E-05 -.285E-02
   0.104E-02 0.688E-03 -.317E+02   -.102E-02 -.679E-03 0.321E+02   -.202E-04 -.816E-05 -.433E+00   -.582E-06 -.636E-06 -.120E-02
   -.147E-02 -.980E-04 0.436E+01   0.150E-02 0.125E-03 -.539E+01   -.125E-04 -.196E-04 0.101E+01   -.967E-08 -.927E-06 0.411E-02
   -.134E-02 0.115E-03 0.823E+02   0.131E-02 -.115E-03 -.815E+02   0.219E-04 -.241E-05 -.789E+00   0.688E-05 -.414E-05 -.310E-02
   -.145E-02 0.741E-04 0.722E+02   0.142E-02 -.591E-04 -.721E+02   0.259E-04 -.179E-04 -.866E-01   0.292E-06 0.490E-06 -.145E-02
   -.773E-03 -.427E-03 -.701E+02   0.773E-03 0.429E-03 0.700E+02   0.463E-05 0.460E-06 0.127E+00   0.806E-06 0.112E-05 0.185E-02
   -.122E-02 0.152E-03 -.906E+02   0.120E-02 -.187E-03 0.900E+02   0.194E-04 0.300E-04 0.693E+00   0.506E-05 -.630E-05 0.210E-02
   -.126E-02 -.232E-03 -.695E+00   0.123E-02 0.235E-03 0.174E+01   0.244E-04 -.593E-05 -.104E+01   0.220E-05 -.162E-06 -.353E-02
   0.141E-02 -.985E-04 0.357E+02   -.138E-02 0.656E-04 -.362E+02   -.280E-04 0.283E-04 0.460E+00   -.760E-06 -.647E-06 0.159E-02
   0.127E-02 -.759E-03 -.459E+01   -.125E-02 0.763E-03 0.342E+01   -.197E-04 0.142E-04 0.127E+01   0.881E-06 -.387E-05 0.195E-02
   0.124E-02 -.429E-03 0.101E+03   -.122E-02 0.407E-03 -.100E+03   -.222E-04 0.258E-04 -.624E+00   -.657E-06 -.245E-05 -.379E-02
   0.889E+01 0.420E+02 0.238E+01   -.996E+01 -.412E+02 -.224E+01   0.107E+01 -.792E+00 -.157E+00   0.398E-04 -.945E-05 0.650E-04
   0.178E+02 0.421E+02 -.208E+02   -.186E+02 -.413E+02 0.203E+02   0.632E+00 -.971E+00 0.241E+00   0.209E-03 -.195E-04 0.138E-02
   0.182E+02 0.424E+02 0.228E+02   -.191E+02 -.415E+02 -.220E+02   0.640E+00 -.105E+01 -.603E+00   0.204E-03 -.680E-04 -.143E-02
   -.895E+01 -.424E+02 -.119E+02   0.100E+02 0.416E+02 0.117E+02   -.107E+01 0.766E+00 0.529E-01   -.222E-04 0.109E-03 0.131E-02
   -.503E+02 -.399E+02 -.308E+01   0.515E+02 0.391E+02 0.328E+01   -.110E+01 0.712E+00 -.174E+00   -.576E-03 -.334E-04 -.282E-03
   -.892E+01 -.422E+02 0.169E+02   0.100E+02 0.413E+02 -.164E+02   -.112E+01 0.769E+00 -.388E+00   -.283E-04 0.120E-03 -.105E-02
   -.408E+02 -.133E+02 0.238E+01   0.406E+02 0.120E+02 -.224E+01   0.153E+00 0.132E+01 -.157E+00   -.122E-04 0.399E-04 0.654E-04
   -.454E+02 -.562E+01 -.208E+02   0.451E+02 0.452E+01 0.203E+02   0.525E+00 0.103E+01 0.240E+00   -.888E-04 0.191E-03 0.138E-02
   -.458E+02 -.543E+01 0.228E+02   0.455E+02 0.425E+01 -.220E+02   0.592E+00 0.108E+01 -.603E+00   -.434E-04 0.211E-03 -.143E-02
   0.412E+02 0.135E+02 -.119E+02   -.411E+02 -.121E+02 0.117E+02   -.131E+00 -.131E+01 0.528E-01   -.827E-04 -.745E-04 0.131E-02
   0.597E+02 -.236E+02 -.308E+01   -.596E+02 0.251E+02 0.328E+01   -.643E-01 -.131E+01 -.174E+00   0.320E-03 -.480E-03 -.284E-03
   0.410E+02 0.134E+02 0.169E+02   -.408E+02 -.120E+02 -.164E+02   -.106E+00 -.135E+01 -.388E+00   -.898E-04 -.841E-04 -.105E-02
   0.319E+02 -.287E+02 0.238E+01   -.307E+02 0.292E+02 -.224E+01   -.122E+01 -.527E+00 -.157E+00   -.278E-04 -.306E-04 0.649E-04
   0.276E+02 -.365E+02 -.208E+02   -.265E+02 0.368E+02 0.203E+02   -.116E+01 -.621E-01 0.240E+00   -.122E-03 -.174E-03 0.138E-02
   0.276E+02 -.370E+02 0.228E+02   -.264E+02 0.373E+02 -.220E+02   -.123E+01 -.278E-01 -.603E+00   -.161E-03 -.145E-03 -.143E-02
   -.323E+02 0.290E+02 -.119E+02   0.310E+02 -.295E+02 0.117E+02   0.120E+01 0.539E+00 0.528E-01   0.105E-03 -.343E-04 0.131E-02
   -.937E+01 0.635E+02 -.308E+01   0.808E+01 -.642E+02 0.328E+01   0.117E+01 0.601E+00 -.174E+00   0.252E-03 0.523E-03 -.285E-03
   -.321E+02 0.288E+02 0.169E+02   0.308E+02 -.294E+02 -.164E+02   0.123E+01 0.585E+00 -.388E+00   0.117E-03 -.362E-04 -.105E-02
   0.151E-04 0.807E-04 -.794E+02   -.224E-04 -.826E-04 0.872E+02   0.357E-05 0.204E-05 -.787E+01   0.185E-06 0.145E-06 0.407E-03
   0.821E-04 -.126E-03 -.953E+02   -.800E-04 0.138E-03 0.103E+03   0.145E-05 -.117E-04 -.782E+01   0.599E-07 0.260E-06 0.553E-04
   -.126E-04 0.107E-03 -.728E+02   0.117E-04 -.113E-03 0.807E+02   -.115E-05 0.671E-05 -.785E+01   0.637E-07 0.129E-07 -.153E-03
   -.986E-05 -.775E-04 -.759E+02   0.161E-04 0.806E-04 0.838E+02   -.590E-05 -.509E-05 -.786E+01   0.592E-07 -.112E-07 0.152E-03
   -.101E-03 0.334E-04 -.680E+02   0.118E-03 -.450E-04 0.760E+02   -.187E-04 0.136E-04 -.789E+01   0.202E-06 0.160E-06 -.359E-03
 -----------------------------------------------------------------------------------------------
   -.147E-04 0.471E-04 -.124E+03   0.411E-12 0.702E-13 0.568E-13   -.110E-03 -.444E-04 0.124E+03   0.334E-04 -.123E-04 0.232E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83758      0.68063      0.42692         0.010244     -0.005998     -0.038233
      2.82988      0.67546      7.35549         0.035349     -0.006742      0.130046
      2.83880      0.67593     14.22457         0.099290      0.054977     -0.015728
      1.86892      7.54135      6.38552        -0.015230      0.007573      0.060992
      1.95248      7.56362     13.28809         0.236055      0.104016     -0.215996
      1.87475      7.55016     20.19788        -0.005277      0.009418      0.025945
      7.54394      2.11709      0.42693         0.000075      0.011874     -0.038233
      7.55227      2.11301      7.35549        -0.011853      0.034141      0.130254
      7.54739      2.12051     14.22457        -0.097258      0.058479     -0.015765
     -2.68939      6.12026      6.38552         0.001060     -0.016937      0.061040
     -2.75045      6.18150     13.28810        -0.208137      0.152406     -0.216008
     -2.69993      6.12091     20.19788        -0.005516     -0.009306      0.025920
      3.94673      5.47469      0.42692        -0.010319     -0.005877     -0.038232
      3.94610      5.48394      7.35549        -0.023633     -0.027330      0.130252
      3.94204      5.47597     14.22457        -0.002016     -0.113471     -0.015762
      0.82047      2.88320      6.38552         0.014163      0.009387      0.061027
      0.79797      2.79970     13.28809        -0.027927     -0.256414     -0.216005
      0.82519      2.87374     20.19788         0.010822     -0.000124      0.025917
      1.94089      7.59536      3.88830        -0.016338      0.008796     -0.002788
      2.01559      7.60619     10.79659         0.220788      0.087975      0.202992
      1.93636      7.58666     17.70097        -0.024102      0.017738     -0.060806
      2.90421      0.72623      2.92511         0.005660     -0.007339      0.040997
      2.90223      0.71760      9.86433         0.065224      0.047755     -0.003899
      2.89563      0.71960     16.72779         0.055647     -0.009633     -0.070859
     -2.77215      6.15559      3.88830         0.000550     -0.018504     -0.002799
     -2.81888      6.21488     10.79659        -0.186594      0.147231      0.203003
     -2.76235      6.15603     17.70098        -0.003325     -0.029711     -0.060851
      7.47111      2.15201      2.92511         0.003522      0.008587      0.040971
      7.47959      2.15460      9.86433        -0.073976      0.032611     -0.003820
      7.48116      2.14789     16.72779        -0.019482      0.053012     -0.070875
      0.83125      2.79386      3.88830         0.015793      0.009745     -0.002772
      0.80328      2.72376     10.79659        -0.034209     -0.235207      0.202997
      0.82598      2.80214     17.70098         0.027387      0.011980     -0.060849
      3.95290      5.39417      2.92511        -0.009199     -0.001243      0.040969
      3.94642      5.40021      9.86433         0.008737     -0.080365     -0.003808
      3.95145      5.40493     16.72779        -0.036171     -0.043388     -0.070889
     -0.84574      4.02987      1.67327        -0.027361     -0.016217      0.002454
     -0.84372      4.02974      8.60047        -0.087557     -0.074324      0.056533
     -0.84284      4.03007     15.47814        -0.102459     -0.061127     -0.055331
      5.62175      4.24326      5.13532         0.013018     -0.001183      0.056765
      5.62634      4.23741     12.03935        -0.079387      0.153292     -0.001179
      5.62154      4.24283     18.94592        -0.005832     -0.008586     -0.055218
      1.70897      5.52504      1.67327         0.027729     -0.015589      0.002454
      1.70808      5.52685      8.60047         0.108203     -0.038683      0.056542
      1.70736      5.52744     15.47813         0.104170     -0.058177     -0.055328
      3.06651      2.74696      5.13531        -0.005433      0.011841      0.056764
      3.06928      2.75386     12.03934        -0.093105     -0.145441     -0.001165
      3.06699      2.74699     18.94591         0.010319     -0.000739     -0.055213
     -0.86324      6.98990      1.67327        -0.000369      0.031819      0.002457
     -0.86436      6.98823      8.60047        -0.020628      0.113071      0.056492
     -0.86452      6.98730     15.47814        -0.001707      0.119282     -0.055319
      5.63998      1.28219      5.13532        -0.007545     -0.010670      0.056755
      5.63261      1.28115     12.03935         0.172469     -0.007920     -0.001190
      5.63971      1.28260     18.94592        -0.004517      0.009377     -0.055222
      5.02622      1.03130      1.62986        -0.007124     -0.023312     -0.002969
      5.01498      1.02931      8.56205         0.208149      0.092609      0.020411
      5.02140      1.02649     15.43147         0.180238      0.077878     -0.015335
     -0.25050      7.24082      5.09131         0.002457      0.035576     -0.001621
     -0.16703      7.23618     11.99704        -0.069575     -0.286172     -0.001319
     -0.25111      7.24207     18.90331         0.034439      0.041961     -0.008631
      6.14592      3.83717      1.62985         0.023743      0.005488     -0.002974
      6.15326      3.82844      8.56205        -0.184324      0.134008      0.020448
      6.15249      3.83541     15.43147        -0.157535      0.117123     -0.015350
     -1.36941      4.43507      5.09131        -0.032068     -0.015621     -0.001616
     -1.40713      4.50967     11.99704         0.282623      0.082816     -0.001310
     -1.37019      4.43391     18.90330        -0.053576      0.008853     -0.008620
      3.15611      3.40393      1.62986        -0.016627      0.017809     -0.002972
      3.16000      3.41466      8.56205        -0.023891     -0.226668      0.020442
      3.15435      3.41050     15.43147        -0.022659     -0.195021     -0.015349
      1.61990      4.86894      5.09131         0.029569     -0.019981     -0.001616
      1.57415      4.79897     11.99704        -0.213036      0.203378     -0.001307
      1.62129      4.86884     18.90331         0.019126     -0.050831     -0.008622
      0.00000     -0.00000      1.90231         0.000003     -0.000001     -0.005344
     -4.77608      8.27241     15.73115         0.000005      0.000000      0.017404
     -0.00000      0.00000      5.36071         0.000007      0.000001     -0.006443
      0.00000     -0.00000      8.80650         0.000003     -0.000001     -0.068850
     -0.00000      0.00000     19.17798        -0.000000     -0.000001      0.002520
      1.19587      2.07196      1.65399        -0.002127      0.002085     -0.001087
      1.19782      2.07994      8.52103        -0.047229     -0.070388      0.002713
      1.19026      2.06169     15.52124        -0.034308     -0.067235     -0.008523
      3.58168      6.20124      5.08911        -0.001379     -0.002056      0.011830
      3.46827      5.98203     12.03535         0.037564     -0.025689     -0.000398
      3.57938      6.20024     18.95318         0.001672      0.002013     -0.015627
      7.15985     -0.00032      1.65399        -0.000729     -0.002876     -0.001075
      7.15197     -0.00263      8.52103         0.084558     -0.005683      0.002696
      2.39548      8.27236     15.52124         0.075381      0.003905     -0.008523
      2.39088      0.00121      5.08911         0.002457     -0.000170      0.011812
      2.63743      0.01259     12.03535         0.003471      0.045367     -0.000408
     -2.38318      8.27212     18.95318        -0.002575      0.000442     -0.015619
     -3.57965      6.20078      1.65399         0.002859      0.000806     -0.001081
     -3.57371      6.19509      8.52103        -0.037356      0.076076      0.002704
     -3.58574      6.21077     15.52124        -0.041075      0.063328     -0.008518
     -1.19648      2.06997      5.08911        -0.001092      0.002222      0.011829
     -1.32962      2.27779     12.03535        -0.041043     -0.019679     -0.000399
     -1.19620      2.07245     18.95318         0.000907     -0.002455     -0.015626
     -0.00000      5.51494      6.81450         0.000004     -0.000001      0.010600
     -0.00000      5.51494     13.81755        -0.000003      0.000004     -0.117935
     -0.00000      5.51494     20.67955         0.000001      0.000001     -0.009622
      4.77608      2.75747      6.80368         0.000014      0.000007     -0.018113
      4.77608      2.75747     13.77565        -0.000004     -0.000006     -0.036662
      4.77608      2.75747     20.65830        -0.000001     -0.000002      0.015678
      4.77608      2.75747      3.37884         0.000005      0.000004      0.002314
      4.77608      2.75747     10.26717        -0.000001     -0.000011      0.031227
      4.77608      2.75747     17.24022         0.000001     -0.000003      0.008368
      0.00000      5.51494      3.36109         0.000003     -0.000005      0.001940
      0.00000      5.51494     10.23370        -0.000002      0.000014      0.100391
      0.00000      5.51494     17.22100         0.000001      0.000002      0.017839
      3.67357      0.24932      1.66391        -0.012019      0.004742     -0.010594
      3.66813      0.24974      8.59232        -0.196301     -0.204082     -0.275324
      3.67348      0.25017     15.47069        -0.221332     -0.201048      0.261144
      1.10195      8.02312      5.12299         0.023108     -0.032749     -0.141752
      1.17378      8.03713     12.03049         0.101485     -0.080306      0.025945
      1.10265      8.02381     18.93916         0.000415     -0.073423      0.102161
      7.49946      3.05674      1.66391         0.001800     -0.012783     -0.010531
      7.50182      3.05183      8.59232         0.274923     -0.068277     -0.275717
      7.49877      3.05624     15.47069         0.284791     -0.091122      0.261220
     -2.72313      5.21517      5.12299         0.016840      0.036260     -0.141801
     -2.77117      5.27037     12.03049         0.018840      0.128098      0.025932
     -2.72407      5.21543     18.93916         0.063467      0.037029      0.102268
      3.15521      4.96634      1.66391         0.010148      0.008063     -0.010566
      3.15829      4.97084      8.59232        -0.078399      0.272258     -0.275734
      3.15599      4.96600     15.47069        -0.063478      0.292229      0.261226
      1.62118      3.30653      5.12299        -0.039938     -0.003531     -0.141812
      1.59739      3.23732     12.03049        -0.120331     -0.047750      0.025921
      1.62142      3.30559     18.93916        -0.063749      0.036343      0.102219
     -0.00000      0.00000      6.33831        -0.000003      0.000000      0.013452
      0.00000     -0.00000      9.78153         0.000004      0.000000     -0.043993
     -0.00000      0.00000     20.15717        -0.000001      0.000001     -0.011138
     -4.77608      8.27241      2.88068         0.000001     -0.000002     -0.000986
     -4.77607      8.27241     16.70886        -0.000001      0.000002      0.104354
 -----------------------------------------------------------------------------------
    total drift:                               -0.000091     -0.000010      0.002877


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.64395887 eV

  energy  without entropy=     -926.64395887  energy(sigma->0) =     -926.64395887
 
 d Force = 0.1128814E-02[ 0.758E-04, 0.218E-02]  d Energy = 0.1145752E-02-0.169E-04
 d Force = 0.2421749E+01[ 0.242E+01, 0.243E+01]  d Ewald  = 0.2421746E+01 0.295E-05


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60920.79 KBytes
  max/ min on nodes  :       5704.15       4751.72

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   11.12: real time   11.17


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.46
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.1575047E-01  (-0.2431574E+01)
 number of electron     855.9999982 magnetization 
 augmentation part      122.1552727 magnetization 

 Broyden mixing:
  rms(total) = 0.15624E+00    rms(broyden)= 0.15592E+00
  rms(prec ) = 0.15829E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48548.63939826
  -Hartree energ DENC   =    -17783.79879356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.99916266
  PAW double counting   =    101213.04259507  -101207.09028860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8015.06573982
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.62820894 eV

  energy without entropy =     -926.62820894  energy(sigma->0) =     -926.62820894


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




----------------------------------------- Iteration   12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.6741420E-01  (-0.7902734E-01)
 number of electron     855.9999982 magnetization 
 augmentation part      122.1591099 magnetization 

 Broyden mixing:
  rms(total) = 0.57683E-01    rms(broyden)= 0.57539E-01
  rms(prec ) = 0.60035E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0548
  1.0548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48548.63939826
  -Hartree energ DENC   =    -17780.59194540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.78323558
  PAW double counting   =    100973.94838277  -100968.01840507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8018.10174632
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.69562314 eV

  energy without entropy =     -926.69562314  energy(sigma->0) =     -926.69562314


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




----------------------------------------- Iteration   12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.86: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.26: real time    1.27

 eigenvalue-minimisations  :  4918
 total energy-change (2. order) : 0.6678646E-02  (-0.2413328E-02)
 number of electron     855.9999982 magnetization 
 augmentation part      122.1511370 magnetization 

 Broyden mixing:
  rms(total) = 0.33983E-01    rms(broyden)= 0.33960E-01
  rms(prec ) = 0.35302E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6137
  1.0079  2.2196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48548.63939826
  -Hartree energ DENC   =    -17780.64532103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.80593983
  PAW double counting   =    100903.58046325  -100897.59804242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8018.11683943
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.68894449 eV

  energy without entropy =     -926.68894449  energy(sigma->0) =     -926.68894449


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




----------------------------------------- Iteration   12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.17: real time    1.17

 eigenvalue-minimisations  :  4374
 total energy-change (2. order) : 0.9009648E-03  (-0.1368911E-02)
 number of electron     855.9999982 magnetization 
 augmentation part      122.1385908 magnetization 

 Broyden mixing:
  rms(total) = 0.11329E-01    rms(broyden)= 0.11315E-01
  rms(prec ) = 0.11958E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4376
  2.1182  1.0973  1.0973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48548.63939826
  -Hartree energ DENC   =    -17780.67321947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.83132777
  PAW double counting   =    100804.80563030  -100798.72992272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8018.20671471
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.68804353 eV

  energy without entropy =     -926.68804353  energy(sigma->0) =     -926.68804353


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




----------------------------------------- Iteration   12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.08: real time    1.09
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.49: real time    1.49

 eigenvalue-minimisations  :  6077
 total energy-change (2. order) : 0.3147499E-03  (-0.1738398E-03)
 number of electron     855.9999982 magnetization 
 augmentation part      122.1406335 magnetization 

 Broyden mixing:
  rms(total) = 0.47407E-02    rms(broyden)= 0.47381E-02
  rms(prec ) = 0.49011E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4264
  2.4777  1.1596  1.1596  0.9087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48548.63939826
  -Hartree energ DENC   =    -17780.29096441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.80232468
  PAW double counting   =    100788.82342708  -100782.72592506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8018.58144637
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.68772878 eV

  energy without entropy =     -926.68772878  energy(sigma->0) =     -926.68772878


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




----------------------------------------- Iteration   12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.21: real time    1.21
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.61: real time    1.62

 eigenvalue-minimisations  :  7000
 total energy-change (2. order) :-0.4165059E-04  (-0.4268336E-04)
 number of electron     855.9999982 magnetization 
 augmentation part      122.1418156 magnetization 

 Broyden mixing:
  rms(total) = 0.20386E-02    rms(broyden)= 0.20375E-02
  rms(prec ) = 0.21753E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4468
  2.5036  1.0249  1.0249  1.3402  1.3402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48548.63939826
  -Hartree energ DENC   =    -17780.26107627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.80076164
  PAW double counting   =    100770.85969301  -100764.73858949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8018.63341462
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.68777043 eV

  energy without entropy =     -926.68777043  energy(sigma->0) =     -926.68777043


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




----------------------------------------- Iteration   12(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.17: real time    1.17
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  6713
 total energy-change (2. order) :-0.1157697E-04  (-0.1700779E-04)
 number of electron     855.9999982 magnetization 
 augmentation part      122.1409105 magnetization 

 Broyden mixing:
  rms(total) = 0.12325E-02    rms(broyden)= 0.12318E-02
  rms(prec ) = 0.13157E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4862
  2.7340  2.0732  1.0276  1.0276  1.0273  1.0273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48548.63939826
  -Hartree energ DENC   =    -17780.35941371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.80880963
  PAW double counting   =    100770.00662902  -100763.87764684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8018.55101541
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.68778201 eV

  energy without entropy =     -926.68778201  energy(sigma->0) =     -926.68778201


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




----------------------------------------- Iteration   12(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.13: real time    1.13
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.53: real time    1.54

 eigenvalue-minimisations  :  6445
 total energy-change (2. order) :-0.6131319E-05  (-0.6842623E-05)
 number of electron     855.9999982 magnetization 
 augmentation part      122.1413772 magnetization 

 Broyden mixing:
  rms(total) = 0.43542E-03    rms(broyden)= 0.43484E-03
  rms(prec ) = 0.47345E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5170
  2.7555  1.9130  1.9130  1.0828  0.9533  1.0006  1.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48548.63939826
  -Hartree energ DENC   =    -17780.31557668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.80620310
  PAW double counting   =    100767.84798736  -100761.70953812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8018.60171909
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.68778814 eV

  energy without entropy =     -926.68778814  energy(sigma->0) =     -926.68778814


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




----------------------------------------- Iteration   12(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.26: real time    1.27

 eigenvalue-minimisations  :  4530
 total energy-change (2. order) :-0.1827080E-05  (-0.2388672E-05)
 number of electron     855.9999982 magnetization 
 augmentation part      122.1412258 magnetization 

 Broyden mixing:
  rms(total) = 0.21198E-03    rms(broyden)= 0.21182E-03
  rms(prec ) = 0.23340E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5299
  3.1942  2.1002  2.1002  1.0165  1.0165  1.0244  0.8934  0.8934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48548.63939826
  -Hartree energ DENC   =    -17780.30203498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.80614436
  PAW double counting   =    100769.06673541  -100762.92589252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8018.61759754
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.68778996 eV

  energy without entropy =     -926.68778996  energy(sigma->0) =     -926.68778996


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




----------------------------------------- Iteration   12(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.68: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.04: real time    1.04

 eigenvalue-minimisations  :  3535
 total energy-change (2. order) :-0.7368944E-06  (-0.8774132E-06)
 number of electron     855.9999982 magnetization 
 augmentation part      122.1412258 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48548.63939826
  -Hartree energ DENC   =    -17780.29977135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.80651912
  PAW double counting   =    100769.38388117  -100763.24133423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8018.62194071
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.68779070 eV

  energy without entropy =     -926.68779070  energy(sigma->0) =     -926.68779070


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




 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 -71.2727       2 -71.5798       3 -71.6956       4 -71.3824       5 -71.9156
       6 -71.2992       7 -71.2727       8 -71.5798       9 -71.6956      10 -71.3824
      11 -71.9157      12 -71.2993      13 -71.2727      14 -71.5798      15 -71.6956
      16 -71.3824      17 -71.9156      18 -71.2992      19 -71.3440      20 -71.9513
      21 -71.3791      22 -71.2501      23 -71.6877      24 -71.5292      25 -71.3440
      26 -71.9514      27 -71.3791      28 -71.2501      29 -71.6878      30 -71.5292
      31 -71.3440      32 -71.9513      33 -71.3791      34 -71.2501      35 -71.6878
      36 -71.5292      37 -71.4974      38 -71.8503      39 -71.8339      40 -71.5857
      41 -72.1544      42 -71.5700      43 -71.4974      44 -71.8503      45 -71.8339
      46 -71.5857      47 -72.1544      48 -71.5700      49 -71.4974      50 -71.8503
      51 -71.8339      52 -71.5857      53 -72.1544      54 -71.5700      55 -71.4666
      56 -71.7961      57 -71.7705      58 -71.5652      59 -72.2291      60 -71.5508
      61 -71.4666      62 -71.7961      63 -71.7705      64 -71.5652      65 -72.2291
      66 -71.5508      67 -71.4666      68 -71.7961      69 -71.7705      70 -71.5652
      71 -72.2291      72 -71.5508      73 -70.9339      74 -71.1190      75 -71.0508
      76 -71.3629      77 -70.9945      78 -44.3568      79 -44.6717      80 -44.6004
      81 -44.4637      82 -45.3201      83 -44.4389      84 -44.3568      85 -44.6717
      86 -44.6004      87 -44.4637      88 -45.3201      89 -44.4389      90 -44.3568
      91 -44.6717      92 -44.6003      93 -44.4637      94 -45.3201      95 -44.4389
      96 -44.8561      97 -45.1862      98 -44.7076      99 -44.8082     100 -44.9812
     101 -44.5958     102 -44.6914     103 -45.0726     104 -44.8945     105 -44.6200
     106 -45.0744     107 -44.7630     108 -86.3173     109 -86.6788     110 -86.6615
     111 -86.4163     112 -86.9737     113 -86.3963     114 -86.3173     115 -86.6788
     116 -86.6615     117 -86.4163     118 -86.9737     119 -86.3964     120 -86.3173
     121 -86.6788     122 -86.6615     123 -86.4163     124 -86.9737     125 -86.3964
     126 -35.8002     127 -36.2545     128 -35.6892     129 -35.6593     130 -35.7995
 
 
 
 E-fermi :   2.2374     XC(G=0):  -9.9351     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4592      2.00000
      2     -36.4585      2.00000
      3     -36.4585      2.00000
      4     -36.3019      2.00000
      5     -36.2007      2.00000
      6     -36.1889      2.00000
      7     -36.1065      2.00000
      8     -36.0027      2.00000
      9     -35.9665      2.00000
     10     -35.9274      2.00000
     11     -35.8830      2.00000
     12     -35.8175      2.00000
     13     -35.8015      2.00000
     14     -35.7993      2.00000
     15     -35.7966      2.00000
     16     -35.7966      2.00000
     17     -35.7392      2.00000
     18     -35.7287      2.00000
     19     -35.7257      2.00000
     20     -35.7257      2.00000
     21     -35.7150      2.00000
     22     -35.5884      2.00000
     23     -35.5856      2.00000
     24     -35.5856      2.00000
     25     -35.5640      2.00000
     26     -35.5612      2.00000
     27     -35.5612      2.00000
     28     -35.4821      2.00000
     29     -35.4794      2.00000
     30     -35.4794      2.00000
     31     -18.7181      2.00000
     32     -18.6935      2.00000
     33     -18.6935      2.00000
     34     -18.3814      2.00000
     35     -18.3398      2.00000
     36     -18.3398      2.00000
     37     -18.3257      2.00000
     38     -18.2630      2.00000
     39     -18.2630      2.00000
     40     -18.1211      2.00000
     41     -18.0993      2.00000
     42     -18.0650      2.00000
     43     -18.0650      2.00000
     44     -18.0400      2.00000
     45     -18.0400      2.00000
     46     -17.9887      2.00000
     47     -17.9084      2.00000
     48     -17.9084      2.00000
     49     -17.7918      2.00000
     50     -17.7771      2.00000
     51     -17.7771      2.00000
     52     -17.7319      2.00000
     53     -17.6115      2.00000
     54     -17.5643      2.00000
     55     -17.5438      2.00000
     56     -17.5437      2.00000
     57     -17.5051      2.00000
     58     -17.4574      2.00000
     59     -17.4574      2.00000
     60     -17.4027      2.00000
     61     -17.4027      2.00000
     62     -17.3675      2.00000
     63     -17.3675      2.00000
     64     -17.3376      2.00000
     65     -17.2522      2.00000
     66     -17.2252      2.00000
     67     -17.2252      2.00000
     68     -17.2235      2.00000
     69     -17.1969      2.00000
     70     -17.1969      2.00000
     71     -17.1966      2.00000
     72     -17.1640      2.00000
     73     -17.1135      2.00000
     74     -17.1108      2.00000
     75     -17.1108      2.00000
     76     -17.1013      2.00000
     77     -17.1013      2.00000
     78     -17.0902      2.00000
     79     -17.0798      2.00000
     80     -17.0451      2.00000
     81     -17.0364      2.00000
     82     -17.0364      2.00000
     83     -17.0174      2.00000
     84     -17.0174      2.00000
     85     -16.9971      2.00000
     86     -16.9971      2.00000
     87     -16.9851      2.00000
     88     -16.9851      2.00000
     89     -16.9797      2.00000
     90     -16.9538      2.00000
     91     -16.9319      2.00000
     92     -16.9319      2.00000
     93     -16.9315      2.00000
     94     -16.9242      2.00000
     95     -16.8908      2.00000
     96     -16.8908      2.00000
     97     -16.8820      2.00000
     98     -16.8820      2.00000
     99     -16.8655      2.00000
    100     -16.8630      2.00000
    101     -16.8630      2.00000
    102     -16.8626      2.00000
    103     -16.8236      2.00000
    104     -16.8236      2.00000
    105     -16.8075      2.00000
    106     -16.8075      2.00000
    107     -16.8049      2.00000
    108     -16.7876      2.00000
    109     -16.7707      2.00000
    110     -16.7567      2.00000
    111     -16.7567      2.00000
    112     -16.7428      2.00000
    113     -16.7281      2.00000
    114     -16.7281      2.00000
    115     -16.7230      2.00000
    116     -16.7133      2.00000
    117     -16.7133      2.00000
    118     -16.7056      2.00000
    119     -16.7056      2.00000
    120     -16.6759      2.00000
    121     -16.6759      2.00000
    122     -16.6410      2.00000
    123     -16.6410      2.00000
    124     -16.6217      2.00000
    125     -16.6148      2.00000
    126     -16.6034      2.00000
    127     -16.6034      2.00000
    128     -16.5900      2.00000
    129     -16.5900      2.00000
    130     -16.5896      2.00000
    131     -16.5097      2.00000
    132     -16.5097      2.00000
    133     -16.4851      2.00000
    134     -16.4717      2.00000
    135     -16.4717      2.00000
    136     -16.4408      2.00000
    137     -16.3866      2.00000
    138     -16.3866      2.00000
    139     -15.7918      2.00000
    140     -15.7903      2.00000
    141     -15.7903      2.00000
    142     -15.6636      2.00000
    143     -15.6636      2.00000
    144     -15.6476      2.00000
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    146     -15.5383      2.00000
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    393       1.3198      2.00000
    394       1.3448      2.00000
    395       1.3463      2.00000
    396       1.3565      2.00000
    397       1.3709      2.00000
    398       1.3873      2.00000
    399       1.4103      2.00000
    400       1.4236      2.00000
    401       1.4308      2.00000
    402       1.4358      2.00000
    403       1.4648      2.00000
    404       1.4655      2.00000
    405       1.4747      2.00000
    406       1.4888      2.00000
    407       1.5090      2.00000
    408       1.5306      2.00000
    409       1.5545      2.00000
    410       1.5650      2.00000
    411       1.5773      2.00000
    412       1.5815      2.00000
    413       1.6067      2.00000
    414       1.6222      2.00000
    415       1.6506      2.00000
    416       1.6629      2.00000
    417       1.6725      2.00000
    418       1.7008      2.00000
    419       1.7203      2.00000
    420       1.7410      2.00000
    421       1.7530      2.00000
    422       1.7755      2.00000
    423       1.7949      2.00000
    424       1.8357      2.00000
    425       1.8910      2.00000
    426       1.9233      2.00000
    427       1.9500      2.00000
    428       2.0041      2.00000
    429       5.9690      0.00000
    430       7.6694      0.00000
    431       7.7940      0.00000
    432       7.8846      0.00000
    433       7.9228      0.00000
    434       8.0540      0.00000
    435       8.1603      0.00000
    436       8.2258      0.00000
    437       8.2868      0.00000
    438       8.3552      0.00000
    439       8.4011      0.00000
    440       8.4267      0.00000
    441       8.5013      0.00000
    442       8.5158      0.00000
    443       8.5460      0.00000
    444       8.5822      0.00000
    445       8.6290      0.00000
    446       8.6422      0.00000
    447       8.6598      0.00000
    448       8.6800      0.00000
    449       8.6914      0.00000
    450       8.7120      0.00000
    451       8.7579      0.00000
    452       8.7969      0.00000
    453       8.8084      0.00000
    454       8.8338      0.00000
    455       8.8504      0.00000
    456       8.8625      0.00000
    457       8.8877      0.00000
    458       8.8987      0.00000
    459       8.9335      0.00000
    460       8.9524      0.00000
    461       8.9584      0.00000
    462       8.9787      0.00000
    463       9.0047      0.00000
    464       9.0181      0.00000
    465       9.0523      0.00000
    466       9.0603      0.00000
    467       9.0732      0.00000
    468       9.0974      0.00000
    469       9.1221      0.00000
    470       9.1400      0.00000
    471       9.1558      0.00000
    472       9.1669      0.00000
    473       9.1849      0.00000
    474       9.1911      0.00000
    475       9.2066      0.00000
    476       9.2296      0.00000
    477       9.2386      0.00000
    478       9.2566      0.00000
    479       9.2675      0.00000
    480       9.2824      0.00000
    481       9.3017      0.00000
    482       9.3129      0.00000
    483       9.3154      0.00000
    484       9.3282      0.00000
    485       9.3565      0.00000
    486       9.3739      0.00000
    487       9.3791      0.00000
    488       9.3895      0.00000
    489       9.3953      0.00000
    490       9.4237      0.00000
    491       9.4381      0.00000
    492       9.4453      0.00000
    493       9.4740      0.00000
    494       9.4841      0.00000
    495       9.5027      0.00000
    496       9.5091      0.00000
    497       9.5160      0.00000
    498       9.5317      0.00000
    499       9.5429      0.00000
    500       9.5601      0.00000
    501       9.5716      0.00000
    502       9.5808      0.00000
    503       9.5946      0.00000
    504       9.6098      0.00000
    505       9.6265      0.00000
    506       9.6450      0.00000
    507       9.6527      0.00000
    508       9.6603      0.00000
    509       9.6754      0.00000
    510       9.6922      0.00000
    511       9.7019      0.00000
    512       9.7182      0.00000
    513       9.7701      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
 12.339 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.319  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.518   0.026   0.020  10.241  -0.034  -0.027
 -0.065   0.083   0.026  -8.596  -0.053  -0.034  10.345   0.071
 -0.043   0.055   0.020  -0.053  -8.549  -0.027   0.071  10.281
 -0.029   0.037  10.241  -0.034  -0.027 -12.159   0.046   0.036
  0.082  -0.105  -0.034  10.345   0.071   0.046 -12.299  -0.095
  0.054  -0.069  -0.027   0.071  10.281   0.036  -0.095 -12.214
 total augmentation occupancy for first ion, spin component:           1
  2.918   0.521  -0.086   0.247   0.164  -0.037   0.109   0.072
  0.521   0.137  -0.081   0.231   0.153  -0.020   0.060   0.040
 -0.086  -0.081   2.210  -0.036  -0.043   0.262  -0.036  -0.030
  0.247   0.231  -0.036   2.377   0.111  -0.036   0.378   0.079
  0.164   0.153  -0.043   0.111   2.260  -0.030   0.080   0.305
 -0.037  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.03: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16677.02432-16677.03673-15195.03579    -0.00739    -0.00075     0.00202
  Hartree  5654.92788  5654.91956  6470.44272    -0.00447    -0.00024     0.00104
  E(xc)   -4016.66928 -4016.66943 -4011.71922    -0.00012    -0.00000     0.00000
  Local   -2108.72678 -2108.70902 -4342.73179     0.00896     0.00095    -0.00297
  n-local -2153.82472 -2153.82422 -2168.91308     0.00101    -0.00006     0.00008
  augment  1156.08679  1156.08888  1158.40851     0.00106    -0.00000     0.00000
  Kinetic 14973.32097 14973.31998 14918.00691    -0.00024     0.00003    -0.00004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -51.92964   -51.93119   -51.56194    -0.00120    -0.00007     0.00012
  in kB     -50.78060   -50.78211   -50.42103    -0.00117    -0.00007     0.00012
  external pressure =      -50.66 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 0.451E+01 0.107E+03   -.111E+03 0.490E+01 -.134E+03   0.175E+02 -.943E+01 0.266E+02   -.169E-03 0.165E-03 -.617E-03
   0.959E+02 0.757E+01 0.782E+02   -.114E+03 0.155E+01 -.106E+03   0.177E+02 -.913E+01 0.279E+02   -.899E-04 0.199E-03 -.602E-03
   0.138E+03 0.108E+02 0.124E+03   -.156E+03 -.122E+01 -.149E+03   0.179E+02 -.959E+01 0.252E+02   0.132E-03 0.654E-03 -.116E-04
   -.883E+02 0.259E-02 -.120E+03   0.104E+03 -.109E+02 0.146E+03   -.161E+02 0.109E+02 -.265E+02   0.163E-03 -.213E-03 0.368E-03
   -.151E+03 -.171E+02 -.766E+02   0.167E+03 0.667E+01 0.105E+03   -.163E+02 0.105E+02 -.285E+02   -.174E-03 0.306E-03 0.235E-03
   -.873E+02 -.174E+01 -.900E+02   0.104E+03 -.881E+01 0.118E+03   -.166E+02 0.106E+02 -.276E+02   0.173E-03 -.798E-04 0.733E-04
   -.506E+02 0.787E+02 0.107E+03   0.512E+02 -.985E+02 -.134E+03   -.604E+00 0.199E+02 0.266E+02   -.587E-04 -.231E-03 -.618E-03
   -.545E+02 0.792E+02 0.782E+02   0.555E+02 -.992E+02 -.106E+03   -.966E+00 0.199E+02 0.279E+02   -.129E-03 -.174E-03 -.601E-03
   -.783E+02 0.114E+03 0.124E+03   0.788E+02 -.134E+03 -.149E+03   -.633E+00 0.203E+02 0.252E+02   -.632E-03 -.206E-03 -.104E-04
   0.441E+02 -.764E+02 -.120E+03   -.427E+02 0.958E+02 0.146E+03   -.141E+01 -.194E+02 -.265E+02   0.104E-03 0.250E-03 0.369E-03
   0.901E+02 -.122E+03 -.766E+02   -.894E+02 0.142E+03 0.105E+03   -.877E+00 -.194E+02 -.285E+02   -.167E-03 -.300E-03 0.235E-03
   0.452E+02 -.748E+02 -.900E+02   -.443E+02 0.944E+02 0.118E+03   -.849E+00 -.196E+02 -.276E+02   -.160E-04 0.189E-03 0.685E-04
   -.428E+02 -.832E+02 0.107E+03   0.597E+02 0.936E+02 -.134E+03   -.169E+02 -.105E+02 0.266E+02   0.230E-03 0.667E-04 -.619E-03
   -.414E+02 -.868E+02 0.782E+02   0.582E+02 0.976E+02 -.106E+03   -.168E+02 -.108E+02 0.279E+02   0.215E-03 -.241E-04 -.605E-03
   -.596E+02 -.125E+03 0.124E+03   0.767E+02 0.135E+03 -.149E+03   -.172E+02 -.107E+02 0.252E+02   0.498E-03 -.449E-03 -.719E-05
   0.441E+02 0.764E+02 -.120E+03   -.616E+02 -.849E+02 0.146E+03   0.175E+02 0.849E+01 -.265E+02   -.270E-03 -.356E-04 0.373E-03
   0.605E+02 0.139E+03 -.766E+02   -.779E+02 -.148E+03 0.105E+03   0.172E+02 0.893E+01 -.285E+02   0.343E-03 -.835E-05 0.235E-03
   0.422E+02 0.765E+02 -.900E+02   -.596E+02 -.856E+02 0.118E+03   0.174E+02 0.908E+01 -.276E+02   -.158E-03 -.109E-03 0.711E-04
   -.934E+02 -.582E+01 0.920E+02   0.111E+03 -.342E+01 -.119E+03   -.178E+02 0.924E+01 0.272E+02   0.152E-03 -.759E-04 0.954E-05
   -.150E+03 -.176E+02 0.652E+02   0.168E+03 0.835E+01 -.930E+02   -.176E+02 0.932E+01 0.279E+02   -.156E-03 0.276E-03 -.210E-03
   -.945E+02 -.433E+01 0.123E+03   0.112E+03 -.523E+01 -.149E+03   -.173E+02 0.960E+01 0.261E+02   0.142E-03 -.157E-03 -.437E-03
   0.870E+02 0.419E+00 -.106E+03   -.103E+03 0.103E+02 0.133E+03   0.163E+02 -.107E+02 -.271E+02   -.168E-03 0.173E-03 0.700E-03
   0.122E+03 0.535E+01 -.126E+03   -.138E+03 0.540E+01 0.152E+03   0.166E+02 -.108E+02 -.259E+02   0.124E-03 0.545E-03 -.112E-03
   0.907E+02 0.371E+01 -.767E+02   -.107E+03 0.673E+01 0.105E+03   0.167E+02 -.105E+02 -.283E+02   -.115E-03 0.286E-03 0.694E-03
   0.518E+02 -.780E+02 0.920E+02   -.526E+02 0.980E+02 -.119E+03   0.893E+00 -.200E+02 0.272E+02   -.100E-04 0.166E-03 0.146E-04
   0.904E+02 -.121E+03 0.652E+02   -.913E+02 0.141E+03 -.930E+02   0.742E+00 -.199E+02 0.279E+02   -.154E-03 -.274E-03 -.208E-03
   0.510E+02 -.797E+02 0.123E+03   -.513E+02 0.994E+02 -.149E+03   0.346E+00 -.198E+02 0.261E+02   0.676E-04 0.202E-03 -.437E-03
   -.439E+02 0.752E+02 -.106E+03   0.427E+02 -.946E+02 0.133E+03   0.115E+01 0.195E+02 -.271E+02   -.674E-04 -.234E-03 0.699E-03
   -.656E+02 0.103E+03 -.126E+03   0.645E+02 -.123E+03 0.152E+03   0.101E+01 0.198E+02 -.259E+02   -.529E-03 -.164E-03 -.111E-03
   -.486E+02 0.767E+02 -.767E+02   0.479E+02 -.964E+02 0.105E+03   0.681E+00 0.197E+02 -.283E+02   -.189E-03 -.241E-03 0.691E-03
   0.417E+02 0.838E+02 0.920E+02   -.586E+02 -.946E+02 -.119E+03   0.169E+02 0.108E+02 0.272E+02   -.141E-03 -.928E-04 0.111E-04
   0.598E+02 0.139E+03 0.652E+02   -.768E+02 -.150E+03 -.930E+02   0.169E+02 0.106E+02 0.279E+02   0.313E-03 -.854E-05 -.210E-03
   0.435E+02 0.840E+02 0.123E+03   -.604E+02 -.942E+02 -.149E+03   0.170E+02 0.102E+02 0.261E+02   -.211E-03 -.433E-04 -.438E-03
   -.432E+02 -.756E+02 -.106E+03   0.606E+02 0.843E+02 0.133E+03   -.175E+02 -.876E+01 -.271E+02   0.236E-03 0.597E-04 0.703E-03
   -.563E+02 -.108E+03 -.126E+03   0.739E+02 0.117E+03 0.152E+03   -.177E+02 -.903E+01 -.259E+02   0.406E-03 -.379E-03 -.110E-03
   -.421E+02 -.804E+02 -.767E+02   0.595E+02 0.896E+02 0.105E+03   -.174E+02 -.927E+01 -.283E+02   0.308E-03 -.446E-04 0.698E-03
   -.628E+02 -.237E+02 0.135E+01   0.884E+02 0.429E+02 -.128E+01   -.257E+02 -.192E+02 -.667E-01   0.266E-03 0.240E-03 0.503E-04
   -.628E+02 -.194E+02 -.231E+02   0.883E+02 0.386E+02 0.225E+02   -.256E+02 -.193E+02 0.637E+00   0.302E-03 0.277E-03 -.698E-03
   -.626E+02 -.166E+02 0.227E+02   0.881E+02 0.356E+02 -.220E+02   -.256E+02 -.191E+02 -.752E+00   0.415E-03 0.452E-03 0.652E-03
   0.631E+02 0.241E+02 -.158E+02   -.887E+02 -.433E+02 0.156E+02   0.257E+02 0.192E+02 0.175E+00   -.416E-03 -.412E-03 0.264E-03
   0.609E+02 0.645E+01 -.360E+01   -.852E+02 -.279E+02 0.368E+01   0.243E+02 0.216E+02 -.772E-01   -.246E-03 -.253E-04 0.649E-04
   0.628E+02 0.233E+02 0.184E+02   -.884E+02 -.424E+02 -.181E+02   0.257E+02 0.192E+02 -.328E+00   -.470E-03 -.470E-03 -.328E-03
   0.519E+02 -.425E+02 0.135E+01   -.814E+02 0.551E+02 -.128E+01   0.295E+02 -.127E+02 -.667E-01   -.343E-03 0.111E-03 0.517E-04
   0.482E+02 -.447E+02 -.231E+02   -.776E+02 0.571E+02 0.225E+02   0.295E+02 -.125E+02 0.638E+00   -.396E-03 0.123E-03 -.700E-03
   0.457E+02 -.460E+02 0.227E+02   -.749E+02 0.585E+02 -.220E+02   0.293E+02 -.126E+02 -.752E+00   -.608E-03 0.130E-03 0.658E-03
   -.525E+02 0.426E+02 -.158E+02   0.819E+02 -.552E+02 0.156E+02   -.295E+02 0.127E+02 0.175E+00   0.569E-03 -.155E-03 0.265E-03
   -.360E+02 0.495E+02 -.360E+01   0.667E+02 -.599E+02 0.368E+01   -.308E+02 0.103E+02 -.772E-01   0.143E-03 -.213E-03 0.608E-04
   -.516E+02 0.427E+02 0.184E+02   0.809E+02 -.553E+02 -.181E+02   -.294E+02 0.126E+02 -.328E+00   0.644E-03 -.174E-03 -.328E-03
   0.108E+02 0.662E+02 0.135E+01   -.706E+01 -.980E+02 -.128E+01   -.377E+01 0.319E+02 -.668E-01   0.781E-04 -.351E-03 0.512E-04
   0.146E+02 0.641E+02 -.231E+02   -.107E+02 -.957E+02 0.225E+02   -.396E+01 0.318E+02 0.637E+00   0.898E-04 -.401E-03 -.700E-03
   0.170E+02 0.625E+02 0.227E+02   -.133E+02 -.941E+02 -.220E+02   -.374E+01 0.317E+02 -.752E+00   0.187E-03 -.586E-03 0.654E-03
   -.106E+02 -.667E+02 -.158E+02   0.688E+01 0.985E+02 0.156E+02   0.378E+01 -.319E+02 0.175E+00   -.151E-03 0.567E-03 0.264E-03
   -.249E+02 -.560E+02 -.360E+01   0.185E+02 0.877E+02 0.368E+01   0.653E+01 -.318E+02 -.773E-01   0.108E-03 0.234E-03 0.640E-04
   -.112E+02 -.660E+02 0.184E+02   0.742E+01 0.977E+02 -.181E+02   0.377E+01 -.318E+02 -.328E+00   -.170E-03 0.643E-03 -.328E-03
   -.852E+02 0.133E+02 0.428E+01   0.114E+03 0.149E+01 -.499E+01   -.284E+02 -.149E+02 0.711E+00   0.369E-03 0.193E-03 0.124E-04
   -.872E+02 0.156E+02 -.189E+02   0.115E+03 -.794E+00 0.181E+02   -.282E+02 -.149E+02 0.858E+00   0.699E-03 0.792E-03 -.456E-03
   -.887E+02 0.168E+02 0.230E+02   0.117E+03 -.223E+01 -.235E+02   -.285E+02 -.147E+02 0.580E+00   0.857E-03 0.808E-03 0.407E-03
   0.855E+02 -.145E+02 -.120E+02   -.114E+03 -.302E+00 0.112E+02   0.284E+02 0.148E+02 0.779E+00   -.388E-03 -.189E-03 0.203E-03
   0.700E+02 0.687E+01 -.124E+01   -.958E+02 -.238E+02 0.526E+00   0.258E+02 0.168E+02 0.726E+00   0.356E-03 -.361E-03 0.105E-04
   0.852E+02 -.137E+02 0.204E+02   -.114E+03 -.104E+01 -.210E+02   0.284E+02 0.148E+02 0.607E+00   -.350E-03 -.123E-03 -.266E-03
   0.311E+02 -.805E+02 0.428E+01   -.581E+02 0.976E+02 -.499E+01   0.271E+02 -.172E+02 0.711E+00   -.350E-03 0.219E-03 0.127E-04
   0.301E+02 -.833E+02 -.189E+02   -.569E+02 0.100E+03 0.181E+02   0.270E+02 -.170E+02 0.858E+00   -.103E-02 0.203E-03 -.462E-03
   0.298E+02 -.852E+02 0.230E+02   -.565E+02 0.102E+03 -.235E+02   0.270E+02 -.173E+02 0.580E+00   -.112E-02 0.338E-03 0.405E-03
   -.302E+02 0.813E+02 -.120E+02   0.572E+02 -.984E+02 0.112E+02   -.271E+02 0.172E+02 0.779E+00   0.353E-03 -.237E-03 0.205E-03
   -.410E+02 0.572E+02 -.124E+01   0.685E+02 -.711E+02 0.525E+00   -.274E+02 0.139E+02 0.726E+00   0.129E-03 0.501E-03 0.135E-04
   -.307E+02 0.806E+02 0.204E+02   0.577E+02 -.978E+02 -.210E+02   -.270E+02 0.172E+02 0.607E+00   0.279E-03 -.241E-03 -.268E-03
   0.541E+02 0.671E+02 0.428E+01   -.555E+02 -.991E+02 -.499E+01   0.133E+01 0.320E+02 0.711E+00   -.166E-04 -.415E-03 0.121E-04
   0.571E+02 0.677E+02 -.189E+02   -.583E+02 -.994E+02 0.181E+02   0.121E+01 0.319E+02 0.858E+00   0.335E-03 -.100E-02 -.459E-03
   0.589E+02 0.684E+02 0.230E+02   -.604E+02 -.100E+03 -.235E+02   0.149E+01 0.320E+02 0.580E+00   0.269E-03 -.115E-02 0.405E-03
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 -----------------------------------------------------------------------------------------------
   0.479E-04 -.242E-03 -.124E+03   -.102E-12 0.836E-13 0.497E-12   -.860E-04 0.280E-03 0.124E+03   -.578E-05 -.272E-04 -.116E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83728      0.68107      0.42484         0.043715     -0.022298      0.032985
      2.82821      0.67456      7.35636        -0.015294     -0.004462      0.035651
      2.84145      0.67962     14.22222         0.155674     -0.012642      0.147851
      1.86891      7.53917      6.38726        -0.078327      0.045934     -0.090304
      1.96774      7.56965     13.28542         0.292059      0.035241     -0.086486
      1.87538      7.55053     20.20026        -0.015384     -0.001321      0.003584
      7.54370      2.11661      0.42485        -0.002566      0.049062      0.033064
      7.55388      2.11202      7.35636         0.011505     -0.011005      0.035662
      7.54288      2.12095     14.22222        -0.066902      0.141181      0.147915
     -2.68749      6.12135      6.38727        -0.000610     -0.090858     -0.090381
     -2.76331      6.19170     13.28542        -0.176560      0.235300     -0.086500
     -2.70057      6.12127     20.20026         0.008852     -0.012688      0.003572
      3.94726      5.47472      0.42484        -0.041175     -0.026721      0.033007
      3.94616      5.48583      7.35636         0.003785      0.015480      0.035645
      3.94392      5.47184     14.22222        -0.088795     -0.128513      0.147884
      0.81859      2.88430      6.38726         0.078942      0.044874     -0.090302
      0.79556      2.78346     13.28542        -0.115505     -0.270523     -0.086494
      0.82519      2.87302     20.20026         0.006575      0.013997      0.003554
      1.94127      7.59582      3.88595        -0.013231     -0.003413     -0.000440
      2.02982      7.61123     10.79919         0.277003      0.032102      0.086431
      1.93635      7.58506     17.69886        -0.082759      0.039265      0.070748
      2.90374      0.72686      2.92699         0.043165     -0.029884     -0.042144
      2.90419      0.72030      9.86625         0.112791     -0.018810     -0.146942
      2.89421      0.71851     16.72849         0.022982     -0.013515     -0.016068
     -2.77274      6.15569      3.88596         0.009573     -0.009829     -0.000400
     -2.83036      6.22467     10.79919        -0.166293      0.223843      0.086449
     -2.76096      6.15681     17.69886         0.007385     -0.091358      0.070826
      7.47081      2.15128      2.92700         0.004279      0.052342     -0.042154
      7.47626      2.15495      9.86625        -0.040117      0.107074     -0.146924
      7.48281      2.14721     16.72849         0.000212      0.026686     -0.016105
      0.83146      2.79331      3.88596         0.003643      0.013152     -0.000475
      0.80054      2.70892     10.79919        -0.110704     -0.255946      0.086442
      0.82460      2.80295     17.69886         0.075400      0.052048      0.070782
      3.95369      5.39427      2.92699        -0.047464     -0.022442     -0.042143
      3.94778      5.39715      9.86625        -0.072681     -0.088264     -0.146914
      3.95121      5.40670     16.72849        -0.023194     -0.013145     -0.016066
     -0.84529      4.03017      1.67320        -0.044509     -0.037114      0.002065
     -0.84217      4.03006      8.60116        -0.076252     -0.088964      0.038531
     -0.84110      4.03139     15.47737        -0.110050     -0.104132     -0.038264
      5.62058      4.24236      5.13589         0.083413      0.071696      0.040252
      5.62515      4.24292     12.03960        -0.018009      0.156918     -0.004260
      5.62013      4.24188     18.94507         0.084307      0.077504     -0.039808
      1.70849      5.52527      1.67320         0.054336     -0.019950      0.002061
      1.70703      5.52803      8.60115         0.115136     -0.021536      0.038536
      1.70534      5.52829     15.47736         0.145162     -0.043224     -0.038259
      3.06787      2.74639      5.13589        -0.103774      0.036381      0.040249
      3.06510      2.75007     12.03960        -0.126833     -0.094065     -0.004257
      3.06852      2.74624     18.94506        -0.109225      0.034239     -0.039810
     -0.86320      6.98937      1.67320        -0.009886      0.057006      0.002056
     -0.86487      6.98672      8.60115        -0.038914      0.110490      0.038529
     -0.86424      6.98513     15.47737        -0.035147      0.147325     -0.038260
      5.63978      1.28366      5.13589         0.020393     -0.108082      0.040249
      5.63798      1.27942     12.03960         0.144856     -0.062801     -0.004291
      5.63959      1.28429     18.94507         0.024968     -0.111674     -0.039823
      5.02799      1.03099      1.62966        -0.074839     -0.047909      0.000121
      5.02104      1.03196      8.56275        -0.117043     -0.111143     -0.015880
      5.02848      1.02814     15.43107        -0.171003     -0.121653      0.039834
     -0.25301      7.24125      5.09006         0.085048      0.057555     -0.013603
     -0.14963      7.22283     11.99742        -0.044503     -0.147508      0.007467
     -0.25282      7.24273     18.90396         0.083288      0.040738      0.007222
      6.14530      3.83887      1.62965         0.078909     -0.040834      0.000165
      6.14794      3.83236      8.56275         0.154781     -0.045802     -0.015877
      6.14752      3.84072     15.43107         0.190916     -0.087320      0.039834
     -1.36853      4.43268      5.09006        -0.092373      0.044875     -0.013604
     -1.40426      4.53142     11.99742         0.149984      0.035232      0.007474
     -1.36990      4.43210     18.90396        -0.076914      0.051761      0.007238
      3.15495      3.40255      1.62966        -0.004092      0.088807      0.000162
      3.15927      3.40808      8.56275        -0.037720      0.156929     -0.015881
      3.15224      3.40355     15.43107        -0.019839      0.208954      0.039831
      1.62153      4.87089      5.09006         0.007317     -0.102356     -0.013607
      1.55388      4.79058     11.99742        -0.105481      0.112282      0.007469
      1.62271      4.86999     18.90396        -0.006359     -0.092544      0.007228
      0.00000     -0.00000      1.90208         0.000001     -0.000003     -0.009162
     -4.77608      8.27241     15.73395         0.000003     -0.000001      0.152017
     -0.00000      0.00000      5.36090        -0.000005     -0.000002     -0.035656
      0.00000     -0.00000      8.80238        -0.000005     -0.000001     -0.092958
     -0.00000      0.00000     19.17764         0.000000      0.000000      0.018358
      1.19571      2.07232      1.65401        -0.001202     -0.009587     -0.001803
      1.19514      2.07591      8.52297        -0.017311     -0.035613      0.007689
      1.18874      2.05773     15.51888        -0.012958     -0.038911     -0.015883
      3.58210      6.20132      5.09078         0.001404     -0.004892      0.004387
      3.46319      5.96316     12.03607         0.047978      0.005401     -0.008818
      3.57937      6.19979     18.95146         0.011804      0.005996     -0.003493
      7.15962     -0.00065      1.65401         0.008917      0.003753     -0.001808
      7.15680     -0.00293      8.52296         0.039490      0.002818      0.007705
      7.17574      0.00061     15.51888         0.040171      0.008224     -0.015886
      2.39060      0.00153      5.09077         0.003526      0.003661      0.004385
      2.65630      0.01763     12.03607        -0.028665      0.038859     -0.008807
     -2.38279      8.27234     18.95146        -0.011091      0.007218     -0.003490
     -3.57925      6.20074      1.65401        -0.007712      0.005851     -0.001798
     -3.57586      6.19944      8.52297        -0.022180      0.032793      0.007699
     -3.58840      6.21407     15.51888        -0.027221      0.030674     -0.015879
     -1.19663      2.06956      5.09078        -0.004927      0.001222      0.004388
     -1.34342      2.29162     12.03608        -0.019328     -0.044265     -0.008806
     -1.19658      2.07269     18.95146        -0.000701     -0.013223     -0.003484
     -0.00000      5.51494      6.81611         0.000003     -0.000002     -0.002121
     -0.00000      5.51494     13.81454         0.000000      0.000002     -0.120008
     -0.00000      5.51494     20.67889         0.000009      0.000002      0.002941
      4.77608      2.75747      6.80727        -0.000012     -0.000003     -0.004501
      4.77608      2.75747     13.77476        -0.000008     -0.000001      0.002134
      4.77608      2.75747     20.65820        -0.000004     -0.000006      0.003427
      4.77608      2.75747      3.37957        -0.000013     -0.000007      0.007668
      4.77608      2.75747     10.26691        -0.000006      0.000001      0.001001
      4.77608      2.75747     17.23731         0.000000     -0.000006     -0.007485
      0.00000      5.51494      3.36235         0.000001      0.000001     -0.010627
      0.00000      5.51494     10.23702         0.000005      0.000005      0.089957
      0.00000      5.51494     17.21941         0.000004      0.000005      0.029081
      3.67327      0.24929      1.66365        -0.013169      0.041710      0.002051
      3.66461      0.24676      8.58831         0.171428      0.046191      0.002393
      3.67001      0.24724     15.47513         0.157347      0.032044     -0.017281
      1.10246      8.02243      5.11948        -0.012050      0.007615      0.055578
      1.18892      8.03541     12.03070        -0.113524     -0.001373      0.008679
      1.10297      8.02250     18.94190         0.002975      0.026199     -0.054809
      7.49963      3.05650      1.66365        -0.029374     -0.032292      0.001970
      7.50615      3.05027      8.58832        -0.125688      0.125376      0.002340
      7.50304      3.05470     15.47513        -0.106426      0.120229     -0.017300
     -2.72278      5.21595      5.11948        -0.000573     -0.014159      0.055596
     -2.77726      5.28435     12.03070         0.057966     -0.097658      0.008677
     -2.72309      5.21636     18.94190        -0.024318     -0.010481     -0.054898
      3.15533      4.96661      1.66365         0.042685     -0.009461      0.002024
      3.15747      4.97538      8.58832        -0.045710     -0.171560      0.002340
      3.15519      4.97047     15.47513        -0.050902     -0.152291     -0.017313
      1.62033      3.30644      5.11948         0.012620      0.006562      0.055612
      1.58833      3.22507     12.03070         0.055543      0.099041      0.008669
      1.62013      3.30596     18.94190         0.021169     -0.015682     -0.054827
     -0.00000      0.00000      6.33789         0.000001      0.000001      0.043371
      0.00000     -0.00000      9.77697         0.000002     -0.000000     -0.014002
     -0.00000      0.00000     20.15721        -0.000003      0.000001     -0.029405
     -4.77608      8.27241      2.88036         0.000002     -0.000003      0.002550
     -4.77607      8.27241     16.71436         0.000000      0.000002     -0.018274
 -----------------------------------------------------------------------------------
    total drift:                               -0.000044      0.000011     -0.002457


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.68779070 eV

  energy  without entropy=     -926.68779070  energy(sigma->0) =     -926.68779070
 
 d Force = 0.4393967E-01[ 0.118E-01, 0.761E-01]  d Energy = 0.4383183E-01 0.108E-03
 d Force = 0.1752166E+02[ 0.174E+02, 0.176E+02]  d Ewald  = 0.1752138E+02 0.282E-03


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.043832  1 .order   -0.043940   -0.076120   -0.011759
  (g-gl).g = 0.547E-01      g.g   = 0.535E-01  gl.gl    = 0.791E-01
 g(Force)  = 0.535E-01   g(Stress)= 0.000E+00 ortho     = 0.364E-03
 gamma     =   0.69214
 trial     =   1.41676
 opt step  =   1.67560  (harmonic =   1.67560) maximal distance =0.02571833
 next E    =  -926.688973   (d E  =  -0.04501)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60920.04 KBytes
  max/ min on nodes  :       5703.73       4750.94

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time   15.92: real time   16.00


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.49: real time    1.50
       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    1.61: real time    1.61

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.8862221E-03  (-0.8120311E-01)
 number of electron     855.9999979 magnetization 
 augmentation part      122.1377396 magnetization 

 Broyden mixing:
  rms(total) = 0.28420E-01    rms(broyden)= 0.28360E-01
  rms(prec ) = 0.28795E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.81498328
  -Hartree energ DENC   =    -17778.11144218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.76835460
  PAW double counting   =    100769.35164147  -100763.20913934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8017.59558857
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.68690374 eV

  energy without entropy =     -926.68690374  energy(sigma->0) =     -926.68690374


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




----------------------------------------- Iteration   13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.2243191E-02  (-0.2640384E-02)
 number of electron     855.9999979 magnetization 
 augmentation part      122.1384903 magnetization 

 Broyden mixing:
  rms(total) = 0.10433E-01    rms(broyden)= 0.10406E-01
  rms(prec ) = 0.10864E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0580
  1.0580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.81498328
  -Hartree energ DENC   =    -17777.59775256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.73342329
  PAW double counting   =    100722.44325602  -100716.29874118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8018.07860277
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.68914693 eV

  energy without entropy =     -926.68914693  energy(sigma->0) =     -926.68914693


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




----------------------------------------- Iteration   13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.28: real time    1.29

 eigenvalue-minimisations  :  4979
 total energy-change (2. order) : 0.2258894E-03  (-0.8221308E-04)
 number of electron     855.9999979 magnetization 
 augmentation part      122.1374735 magnetization 

 Broyden mixing:
  rms(total) = 0.60892E-02    rms(broyden)= 0.60849E-02
  rms(prec ) = 0.63338E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6187
  1.0052  2.2322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.81498328
  -Hartree energ DENC   =    -17777.55449660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.73396526
  PAW double counting   =    100711.13732151  -100704.98149880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8018.13348268
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.68892104 eV

  energy without entropy =     -926.68892104  energy(sigma->0) =     -926.68892104


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




----------------------------------------- Iteration   13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.16: real time    1.17

 eigenvalue-minimisations  :  4378
 total energy-change (2. order) : 0.2562205E-04  (-0.4671005E-04)
 number of electron     855.9999979 magnetization 
 augmentation part      122.1357290 magnetization 

 Broyden mixing:
  rms(total) = 0.20533E-02    rms(broyden)= 0.20508E-02
  rms(prec ) = 0.21710E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4201
  2.1346  1.0628  1.0628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.81498328
  -Hartree energ DENC   =    -17777.52289625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.73620285
  PAW double counting   =    100695.79249758  -100689.61993447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8018.18403540
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.68889542 eV

  energy without entropy =     -926.68889542  energy(sigma->0) =     -926.68889542


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




----------------------------------------- Iteration   13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.00: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.40: real time    1.41

 eigenvalue-minimisations  :  5572
 total energy-change (2. order) : 0.9798372E-05  (-0.5839162E-05)
 number of electron     855.9999979 magnetization 
 augmentation part      122.1360655 magnetization 

 Broyden mixing:
  rms(total) = 0.86854E-03    rms(broyden)= 0.86811E-03
  rms(prec ) = 0.90018E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4212
  2.4695  1.1497  1.1497  0.9157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.81498328
  -Hartree energ DENC   =    -17777.47458654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.73247622
  PAW double counting   =    100693.32832506  -100687.15385377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8018.23051686
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.68888562 eV

  energy without entropy =     -926.68888562  energy(sigma->0) =     -926.68888562


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




----------------------------------------- Iteration   13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.19: real time    1.20

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) :-0.2086730E-05  (-0.1432959E-05)
 number of electron     855.9999979 magnetization 
 augmentation part      122.1363162 magnetization 

 Broyden mixing:
  rms(total) = 0.36096E-03    rms(broyden)= 0.36077E-03
  rms(prec ) = 0.38576E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4488
  2.5099  1.0353  1.0353  1.3317  1.3317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.81498328
  -Hartree energ DENC   =    -17777.46605829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.73202461
  PAW double counting   =    100690.35136079  -100684.17422641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8018.24125868
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.68888771 eV

  energy without entropy =     -926.68888771  energy(sigma->0) =     -926.68888771


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




----------------------------------------- Iteration   13(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.65: real time    0.65
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.00: real time    1.01

 eigenvalue-minimisations  :  3373
 total energy-change (2. order) :-0.5881157E-06  (-0.5726401E-06)
 number of electron     855.9999979 magnetization 
 augmentation part      122.1363162 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.81498328
  -Hartree energ DENC   =    -17777.47644544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.73296343
  PAW double counting   =    100689.98493908  -100683.80730019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8018.23231545
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.68888830 eV

  energy without entropy =     -926.68888830  energy(sigma->0) =     -926.68888830


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




 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 -71.2751       2 -71.5875       3 -71.6933       4 -71.3813       5 -71.9142
       6 -71.3052       7 -71.2751       8 -71.5875       9 -71.6933      10 -71.3812
      11 -71.9142      12 -71.3052      13 -71.2751      14 -71.5875      15 -71.6933
      16 -71.3812      17 -71.9141      18 -71.3052      19 -71.3504      20 -71.9492
      21 -71.3787      22 -71.2522      23 -71.6840      24 -71.5377      25 -71.3504
      26 -71.9492      27 -71.3787      28 -71.2522      29 -71.6840      30 -71.5377
      31 -71.3504      32 -71.9492      33 -71.3787      34 -71.2522      35 -71.6840
      36 -71.5377      37 -71.5002      38 -71.8537      39 -71.8379      40 -71.5857
      41 -72.1506      42 -71.5691      43 -71.5002      44 -71.8537      45 -71.8379
      46 -71.5857      47 -72.1506      48 -71.5691      49 -71.5002      50 -71.8538
      51 -71.8379      52 -71.5857      53 -72.1506      54 -71.5691      55 -71.4683
      56 -71.7858      57 -71.7604      58 -71.5672      59 -72.2250      60 -71.5541
      61 -71.4684      62 -71.7858      63 -71.7605      64 -71.5672      65 -72.2250
      66 -71.5541      67 -71.4683      68 -71.7858      69 -71.7604      70 -71.5672
      71 -72.2250      72 -71.5541      73 -70.9358      74 -71.1215      75 -71.0534
      76 -71.3632      77 -70.9965      78 -44.3585      79 -44.6695      80 -44.5982
      81 -44.4657      82 -45.3148      83 -44.4407      84 -44.3585      85 -44.6695
      86 -44.5982      87 -44.4657      88 -45.3148      89 -44.4407      90 -44.3585
      91 -44.6695      92 -44.5982      93 -44.4657      94 -45.3148      95 -44.4407
      96 -44.8574      97 -45.1835      98 -44.7108      99 -44.8040     100 -44.9746
     101 -44.5956     102 -44.6917     103 -45.0652     104 -44.8906     105 -44.6223
     106 -45.0706     107 -44.7651     108 -86.3210     109 -86.6806     110 -86.6647
     111 -86.4201     112 -86.9701     113 -86.4002     114 -86.3211     115 -86.6806
     116 -86.6647     117 -86.4201     118 -86.9701     119 -86.4002     120 -86.3210
     121 -86.6806     122 -86.6647     123 -86.4201     124 -86.9701     125 -86.4002
     126 -35.8040     127 -36.2542     128 -35.6902     129 -35.6614     130 -35.7963
 
 
 
 E-fermi :   2.2353     XC(G=0):  -9.9353     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4538      2.00000
      2     -36.4532      2.00000
      3     -36.4532      2.00000
      4     -36.2995      2.00000
      5     -36.1972      2.00000
      6     -36.1816      2.00000
      7     -36.0999      2.00000
      8     -35.9989      2.00000
      9     -35.9677      2.00000
     10     -35.9233      2.00000
     11     -35.8851      2.00000
     12     -35.8206      2.00000
     13     -35.8017      2.00000
     14     -35.7972      2.00000
     15     -35.7945      2.00000
     16     -35.7945      2.00000
     17     -35.7415      2.00000
     18     -35.7267      2.00000
     19     -35.7237      2.00000
     20     -35.7237      2.00000
     21     -35.7148      2.00000
     22     -35.5904      2.00000
     23     -35.5877      2.00000
     24     -35.5877      2.00000
     25     -35.5658      2.00000
     26     -35.5631      2.00000
     27     -35.5631      2.00000
     28     -35.4838      2.00000
     29     -35.4811      2.00000
     30     -35.4811      2.00000
     31     -18.7152      2.00000
     32     -18.6910      2.00000
     33     -18.6910      2.00000
     34     -18.3756      2.00000
     35     -18.3351      2.00000
     36     -18.3351      2.00000
     37     -18.3196      2.00000
     38     -18.2583      2.00000
     39     -18.2583      2.00000
     40     -18.1200      2.00000
     41     -18.0986      2.00000
     42     -18.0640      2.00000
     43     -18.0640      2.00000
     44     -18.0392      2.00000
     45     -18.0392      2.00000
     46     -17.9882      2.00000
     47     -17.9077      2.00000
     48     -17.9077      2.00000
     49     -17.7883      2.00000
     50     -17.7717      2.00000
     51     -17.7717      2.00000
     52     -17.7271      2.00000
     53     -17.6074      2.00000
     54     -17.5610      2.00000
     55     -17.5395      2.00000
     56     -17.5395      2.00000
     57     -17.5024      2.00000
     58     -17.4529      2.00000
     59     -17.4529      2.00000
     60     -17.3986      2.00000
     61     -17.3986      2.00000
     62     -17.3634      2.00000
     63     -17.3634      2.00000
     64     -17.3372      2.00000
     65     -17.2505      2.00000
     66     -17.2227      2.00000
     67     -17.2220      2.00000
     68     -17.2220      2.00000
     69     -17.1952      2.00000
     70     -17.1934      2.00000
     71     -17.1934      2.00000
     72     -17.1621      2.00000
     73     -17.1124      2.00000
     74     -17.1089      2.00000
     75     -17.1089      2.00000
     76     -17.0993      2.00000
     77     -17.0993      2.00000
     78     -17.0900      2.00000
     79     -17.0769      2.00000
     80     -17.0459      2.00000
     81     -17.0355      2.00000
     82     -17.0355      2.00000
     83     -17.0176      2.00000
     84     -17.0176      2.00000
     85     -16.9971      2.00000
     86     -16.9971      2.00000
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    329      -0.1515      2.00000
    330      -0.1106      2.00000
    331      -0.0881      2.00000
    332      -0.0561      2.00000
    333      -0.0368      2.00000
    334      -0.0321      2.00000
    335      -0.0170      2.00000
    336      -0.0029      2.00000
    337       0.0212      2.00000
    338       0.0342      2.00000
    339       0.0447      2.00000
    340       0.0825      2.00000
    341       0.1144      2.00000
    342       0.1304      2.00000
    343       0.1629      2.00000
    344       0.1724      2.00000
    345       0.1818      2.00000
    346       0.2029      2.00000
    347       0.2112      2.00000
    348       0.2367      2.00000
    349       0.2647      2.00000
    350       0.2949      2.00000
    351       0.3010      2.00000
    352       0.3435      2.00000
    353       0.3632      2.00000
    354       0.3854      2.00000
    355       0.4104      2.00000
    356       0.4362      2.00000
    357       0.4526      2.00000
    358       0.4887      2.00000
    359       0.5105      2.00000
    360       0.5227      2.00000
    361       0.6068      2.00000
    362       0.6225      2.00000
    363       0.6399      2.00000
    364       0.6662      2.00000
    365       0.6795      2.00000
    366       0.7398      2.00000
    367       0.7820      2.00000
    368       0.8378      2.00000
    369       0.8676      2.00000
    370       0.8942      2.00000
    371       0.9021      2.00000
    372       0.9464      2.00000
    373       0.9674      2.00000
    374       1.0071      2.00000
    375       1.0380      2.00000
    376       1.0447      2.00000
    377       1.0674      2.00000
    378       1.0781      2.00000
    379       1.0959      2.00000
    380       1.1233      2.00000
    381       1.1448      2.00000
    382       1.1580      2.00000
    383       1.1782      2.00000
    384       1.1876      2.00000
    385       1.1950      2.00000
    386       1.2143      2.00000
    387       1.2294      2.00000
    388       1.2468      2.00000
    389       1.2551      2.00000
    390       1.2768      2.00000
    391       1.2793      2.00000
    392       1.3026      2.00000
    393       1.3189      2.00000
    394       1.3447      2.00000
    395       1.3456      2.00000
    396       1.3558      2.00000
    397       1.3687      2.00000
    398       1.3871      2.00000
    399       1.4091      2.00000
    400       1.4228      2.00000
    401       1.4298      2.00000
    402       1.4347      2.00000
    403       1.4630      2.00000
    404       1.4655      2.00000
    405       1.4732      2.00000
    406       1.4874      2.00000
    407       1.5079      2.00000
    408       1.5297      2.00000
    409       1.5525      2.00000
    410       1.5635      2.00000
    411       1.5762      2.00000
    412       1.5803      2.00000
    413       1.6049      2.00000
    414       1.6206      2.00000
    415       1.6494      2.00000
    416       1.6618      2.00000
    417       1.6708      2.00000
    418       1.6991      2.00000
    419       1.7186      2.00000
    420       1.7389      2.00000
    421       1.7508      2.00000
    422       1.7732      2.00000
    423       1.7926      2.00000
    424       1.8331      2.00000
    425       1.8885      2.00000
    426       1.9210      2.00000
    427       1.9473      2.00000
    428       2.0021      2.00000
    429       5.9867      0.00000
    430       7.6753      0.00000
    431       7.8019      0.00000
    432       7.8840      0.00000
    433       7.9274      0.00000
    434       8.0566      0.00000
    435       8.1675      0.00000
    436       8.2265      0.00000
    437       8.2864      0.00000
    438       8.3545      0.00000
    439       8.4011      0.00000
    440       8.4260      0.00000
    441       8.5011      0.00000
    442       8.5177      0.00000
    443       8.5455      0.00000
    444       8.5844      0.00000
    445       8.6289      0.00000
    446       8.6432      0.00000
    447       8.6606      0.00000
    448       8.6806      0.00000
    449       8.6912      0.00000
    450       8.7126      0.00000
    451       8.7588      0.00000
    452       8.7966      0.00000
    453       8.8094      0.00000
    454       8.8333      0.00000
    455       8.8509      0.00000
    456       8.8641      0.00000
    457       8.8875      0.00000
    458       8.8985      0.00000
    459       8.9338      0.00000
    460       8.9521      0.00000
    461       8.9580      0.00000
    462       8.9791      0.00000
    463       9.0044      0.00000
    464       9.0175      0.00000
    465       9.0528      0.00000
    466       9.0602      0.00000
    467       9.0735      0.00000
    468       9.0979      0.00000
    469       9.1229      0.00000
    470       9.1405      0.00000
    471       9.1564      0.00000
    472       9.1661      0.00000
    473       9.1847      0.00000
    474       9.1899      0.00000
    475       9.2068      0.00000
    476       9.2300      0.00000
    477       9.2391      0.00000
    478       9.2562      0.00000
    479       9.2696      0.00000
    480       9.2839      0.00000
    481       9.3019      0.00000
    482       9.3129      0.00000
    483       9.3162      0.00000
    484       9.3290      0.00000
    485       9.3566      0.00000
    486       9.3737      0.00000
    487       9.3797      0.00000
    488       9.3909      0.00000
    489       9.3957      0.00000
    490       9.4240      0.00000
    491       9.4385      0.00000
    492       9.4462      0.00000
    493       9.4733      0.00000
    494       9.4837      0.00000
    495       9.5024      0.00000
    496       9.5087      0.00000
    497       9.5159      0.00000
    498       9.5312      0.00000
    499       9.5429      0.00000
    500       9.5599      0.00000
    501       9.5708      0.00000
    502       9.5805      0.00000
    503       9.5935      0.00000
    504       9.6105      0.00000
    505       9.6263      0.00000
    506       9.6450      0.00000
    507       9.6519      0.00000
    508       9.6592      0.00000
    509       9.6742      0.00000
    510       9.6900      0.00000
    511       9.7012      0.00000
    512       9.7166      0.00000
    513       9.7652      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
 12.340 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.320  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.519   0.026   0.020  10.241  -0.034  -0.027
 -0.065   0.083   0.026  -8.597  -0.053  -0.034  10.345   0.071
 -0.043   0.055   0.020  -0.053  -8.550  -0.027   0.071  10.282
 -0.029   0.037  10.241  -0.034  -0.027 -12.160   0.046   0.036
  0.082  -0.105  -0.034  10.345   0.071   0.046 -12.300  -0.095
  0.054  -0.069  -0.027   0.071  10.282   0.036  -0.095 -12.215
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.086   0.247   0.163  -0.037   0.109   0.072
  0.521   0.137  -0.081   0.231   0.153  -0.020   0.060   0.040
 -0.086  -0.081   2.210  -0.036  -0.043   0.262  -0.036  -0.030
  0.247   0.231  -0.036   2.376   0.111  -0.036   0.378   0.079
  0.163   0.153  -0.043   0.111   2.259  -0.030   0.080   0.305
 -0.037  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16680.61750-16680.62962-15191.02530    -0.00771    -0.00060     0.00182
  Hartree  5653.22091  5653.21283  6471.02705    -0.00449    -0.00021     0.00102
  E(xc)   -4016.58139 -4016.58155 -4011.62823    -0.00012    -0.00000     0.00000
  Local   -2103.50472 -2103.48748 -4346.97806     0.00927     0.00078    -0.00277
  n-local -2153.98525 -2153.98484 -2168.75387     0.00106    -0.00001     0.00003
  augment  1156.04657  1156.04866  1158.36488     0.00101    -0.00000     0.00001
  Kinetic 14973.02133 14973.02034 14917.37302    -0.00019     0.00002    -0.00004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -52.42025   -52.42186   -51.64070    -0.00117    -0.00002     0.00007
  in kB     -51.26035   -51.26193   -50.49805    -0.00114    -0.00002     0.00007
  external pressure =      -51.01 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 0.452E+01 0.107E+03   -.111E+03 0.489E+01 -.134E+03   0.175E+02 -.943E+01 0.266E+02   0.284E-04 0.500E-04 -.336E-03
   0.957E+02 0.747E+01 0.783E+02   -.114E+03 0.170E+01 -.106E+03   0.178E+02 -.917E+01 0.279E+02   -.454E-04 -.111E-03 -.576E-03
   0.138E+03 0.109E+02 0.124E+03   -.155E+03 -.132E+01 -.149E+03   0.178E+02 -.963E+01 0.252E+02   0.676E-03 0.627E-03 0.268E-03
   -.880E+02 -.948E-01 -.120E+03   0.104E+03 -.108E+02 0.146E+03   -.161E+02 0.109E+02 -.265E+02   0.492E-04 -.294E-03 -.160E-03
   -.151E+03 -.169E+02 -.768E+02   0.168E+03 0.654E+01 0.105E+03   -.164E+02 0.104E+02 -.286E+02   0.461E-03 0.491E-03 0.300E-03
   -.873E+02 -.174E+01 -.899E+02   0.104E+03 -.881E+01 0.118E+03   -.166E+02 0.105E+02 -.277E+02   -.322E-04 0.992E-04 -.110E-03
   -.506E+02 0.786E+02 0.107E+03   0.512E+02 -.984E+02 -.134E+03   -.600E+00 0.199E+02 0.266E+02   -.574E-04 0.696E-06 -.335E-03
   -.543E+02 0.792E+02 0.783E+02   0.553E+02 -.992E+02 -.106E+03   -.941E+00 0.200E+02 0.279E+02   0.118E-03 0.173E-04 -.576E-03
   -.782E+02 0.114E+03 0.124E+03   0.787E+02 -.134E+03 -.149E+03   -.578E+00 0.203E+02 0.252E+02   -.880E-03 0.274E-03 0.268E-03
   0.441E+02 -.762E+02 -.120E+03   -.427E+02 0.954E+02 0.146E+03   -.141E+01 -.194E+02 -.265E+02   0.230E-03 0.189E-03 -.161E-03
   0.901E+02 -.122E+03 -.768E+02   -.895E+02 0.142E+03 0.105E+03   -.828E+00 -.194E+02 -.286E+02   -.647E-03 0.152E-03 0.296E-03
   0.452E+02 -.748E+02 -.899E+02   -.443E+02 0.944E+02 0.118E+03   -.838E+00 -.196E+02 -.277E+02   -.699E-04 -.778E-04 -.110E-03
   -.428E+02 -.831E+02 0.107E+03   0.597E+02 0.936E+02 -.134E+03   -.169E+02 -.105E+02 0.266E+02   0.283E-04 -.507E-04 -.333E-03
   -.414E+02 -.867E+02 0.783E+02   0.582E+02 0.975E+02 -.106E+03   -.168E+02 -.108E+02 0.279E+02   -.715E-04 0.940E-04 -.577E-03
   -.593E+02 -.125E+03 0.124E+03   0.764E+02 0.135E+03 -.149E+03   -.173E+02 -.106E+02 0.252E+02   0.206E-03 -.899E-03 0.272E-03
   0.439E+02 0.763E+02 -.120E+03   -.613E+02 -.847E+02 0.146E+03   0.175E+02 0.846E+01 -.265E+02   -.280E-03 0.104E-03 -.160E-03
   0.608E+02 0.139E+03 -.768E+02   -.781E+02 -.148E+03 0.105E+03   0.172E+02 0.899E+01 -.286E+02   0.189E-03 -.640E-03 0.297E-03
   0.422E+02 0.765E+02 -.899E+02   -.596E+02 -.856E+02 0.118E+03   0.174E+02 0.910E+01 -.277E+02   0.102E-03 -.208E-04 -.112E-03
   -.934E+02 -.579E+01 0.918E+02   0.111E+03 -.345E+01 -.119E+03   -.178E+02 0.924E+01 0.272E+02   -.643E-04 0.854E-04 0.135E-03
   -.150E+03 -.175E+02 0.653E+02   0.168E+03 0.825E+01 -.932E+02   -.177E+02 0.929E+01 0.279E+02   0.372E-03 0.410E-03 -.177E-03
   -.943E+02 -.441E+01 0.122E+03   0.112E+03 -.513E+01 -.148E+03   -.173E+02 0.958E+01 0.261E+02   -.880E-05 -.209E-03 0.522E-04
   0.870E+02 0.445E+00 -.105E+03   -.103E+03 0.103E+02 0.132E+03   0.163E+02 -.107E+02 -.271E+02   -.246E-05 0.576E-04 0.367E-03
   0.122E+03 0.547E+01 -.126E+03   -.138E+03 0.530E+01 0.151E+03   0.166E+02 -.108E+02 -.259E+02   0.594E-03 0.515E-03 -.276E-03
   0.906E+02 0.363E+01 -.767E+02   -.107E+03 0.686E+01 0.105E+03   0.168E+02 -.105E+02 -.283E+02   -.982E-05 -.760E-04 0.633E-03
   0.517E+02 -.780E+02 0.918E+02   -.526E+02 0.980E+02 -.119E+03   0.900E+00 -.200E+02 0.272E+02   -.424E-04 -.987E-04 0.135E-03
   0.904E+02 -.122E+03 0.653E+02   -.913E+02 0.142E+03 -.932E+02   0.786E+00 -.199E+02 0.279E+02   -.538E-03 0.113E-03 -.178E-03
   0.510E+02 -.795E+02 0.122E+03   -.513E+02 0.991E+02 -.148E+03   0.347E+00 -.198E+02 0.261E+02   0.188E-03 0.969E-04 0.516E-04
   -.439E+02 0.751E+02 -.105E+03   0.427E+02 -.945E+02 0.132E+03   0.115E+01 0.195E+02 -.271E+02   -.491E-04 -.302E-04 0.366E-03
   -.655E+02 0.103E+03 -.126E+03   0.644E+02 -.122E+03 0.151E+03   0.105E+01 0.198E+02 -.259E+02   -.746E-03 0.257E-03 -.278E-03
   -.484E+02 0.766E+02 -.767E+02   0.477E+02 -.964E+02 0.105E+03   0.710E+00 0.198E+02 -.283E+02   0.709E-04 0.308E-04 0.630E-03
   0.417E+02 0.838E+02 0.918E+02   -.586E+02 -.946E+02 -.119E+03   0.169E+02 0.108E+02 0.272E+02   0.106E-03 0.129E-04 0.136E-03
   0.601E+02 0.139E+03 0.653E+02   -.771E+02 -.150E+03 -.932E+02   0.169E+02 0.107E+02 0.279E+02   0.171E-03 -.521E-03 -.175E-03
   0.433E+02 0.839E+02 0.122E+03   -.602E+02 -.940E+02 -.148E+03   0.169E+02 0.102E+02 0.261E+02   -.178E-03 0.112E-03 0.528E-04
   -.431E+02 -.755E+02 -.105E+03   0.605E+02 0.843E+02 0.132E+03   -.175E+02 -.875E+01 -.271E+02   0.504E-04 -.275E-04 0.363E-03
   -.561E+02 -.108E+03 -.126E+03   0.736E+02 0.117E+03 0.151E+03   -.177E+02 -.898E+01 -.259E+02   0.150E-03 -.771E-03 -.277E-03
   -.421E+02 -.802E+02 -.767E+02   0.596E+02 0.895E+02 0.105E+03   -.175E+02 -.927E+01 -.283E+02   -.602E-04 0.460E-04 0.634E-03
   -.627E+02 -.237E+02 0.134E+01   0.884E+02 0.429E+02 -.127E+01   -.257E+02 -.192E+02 -.685E-01   -.471E-04 -.498E-05 0.264E-04
   -.627E+02 -.194E+02 -.232E+02   0.882E+02 0.387E+02 0.226E+02   -.256E+02 -.194E+02 0.605E+00   0.149E-03 0.121E-03 -.755E-03
   -.625E+02 -.166E+02 0.228E+02   0.880E+02 0.356E+02 -.221E+02   -.256E+02 -.191E+02 -.719E+00   0.165E-03 0.254E-03 0.712E-03
   0.630E+02 0.241E+02 -.159E+02   -.886E+02 -.432E+02 0.157E+02   0.257E+02 0.192E+02 0.146E+00   -.105E-03 -.144E-03 -.110E-04
   0.607E+02 0.670E+01 -.356E+01   -.849E+02 -.281E+02 0.363E+01   0.243E+02 0.216E+02 -.771E-01   -.293E-03 0.237E-03 0.121E-03
   0.626E+02 0.232E+02 0.185E+02   -.882E+02 -.423E+02 -.182E+02   0.257E+02 0.192E+02 -.303E+00   -.145E-03 -.180E-03 -.981E-04
   0.519E+02 -.424E+02 0.134E+01   -.813E+02 0.551E+02 -.127E+01   0.295E+02 -.127E+02 -.685E-01   0.295E-04 -.379E-04 0.265E-04
   0.482E+02 -.446E+02 -.232E+02   -.776E+02 0.570E+02 0.226E+02   0.296E+02 -.125E+02 0.605E+00   -.182E-03 0.691E-04 -.756E-03
   0.456E+02 -.459E+02 0.228E+02   -.748E+02 0.584E+02 -.221E+02   0.294E+02 -.126E+02 -.719E+00   -.308E-03 0.162E-04 0.713E-03
   -.523E+02 0.425E+02 -.159E+02   0.817E+02 -.551E+02 0.157E+02   -.295E+02 0.127E+02 0.147E+00   0.178E-03 -.197E-04 -.117E-04
   -.361E+02 0.492E+02 -.356E+01   0.668E+02 -.595E+02 0.363E+01   -.308E+02 0.102E+02 -.771E-01   -.582E-04 -.384E-03 0.120E-03
   -.514E+02 0.426E+02 0.185E+02   0.807E+02 -.552E+02 -.182E+02   -.294E+02 0.126E+02 -.303E+00   0.227E-03 -.360E-04 -.983E-04
   0.108E+02 0.661E+02 0.134E+01   -.706E+01 -.980E+02 -.127E+01   -.377E+01 0.319E+02 -.686E-01   0.185E-04 0.408E-04 0.275E-04
   0.145E+02 0.640E+02 -.232E+02   -.106E+02 -.957E+02 0.226E+02   -.399E+01 0.318E+02 0.605E+00   0.294E-04 -.191E-03 -.755E-03
   0.169E+02 0.624E+02 0.228E+02   -.132E+02 -.940E+02 -.221E+02   -.377E+01 0.317E+02 -.719E+00   0.139E-03 -.272E-03 0.714E-03
   -.106E+02 -.666E+02 -.159E+02   0.689E+01 0.983E+02 0.157E+02   0.379E+01 -.319E+02 0.146E+00   -.716E-04 0.165E-03 -.100E-04
   -.245E+02 -.559E+02 -.356E+01   0.181E+02 0.876E+02 0.363E+01   0.656E+01 -.318E+02 -.771E-01   0.363E-03 0.141E-03 0.122E-03
   -.112E+02 -.659E+02 0.184E+02   0.745E+01 0.975E+02 -.182E+02   0.377E+01 -.318E+02 -.303E+00   -.820E-04 0.216E-03 -.993E-04
   -.851E+02 0.133E+02 0.426E+01   0.113E+03 0.149E+01 -.497E+01   -.284E+02 -.148E+02 0.711E+00   0.138E-03 -.257E-04 -.101E-04
   -.868E+02 0.159E+02 -.189E+02   0.115E+03 -.125E+01 0.181E+02   -.281E+02 -.148E+02 0.814E+00   0.745E-03 0.695E-03 -.528E-03
   -.882E+02 0.172E+02 0.229E+02   0.116E+03 -.264E+01 -.235E+02   -.284E+02 -.147E+02 0.619E+00   0.895E-03 0.577E-03 0.507E-03
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 -----------------------------------------------------------------------------------------------
   0.272E-04 -.320E-03 -.124E+03   -.274E-12 0.208E-12 -.298E-12   0.654E-05 0.322E-03 0.124E+03   0.224E-04 0.414E-06 -.459E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83723      0.68116      0.42446         0.049951     -0.025299      0.046124
      2.82790      0.67440      7.35652        -0.024686     -0.003844      0.018035
      2.84193      0.68030     14.22179         0.165983     -0.025127      0.178122
      1.86891      7.53877      6.38758        -0.089748      0.053033     -0.117922
      1.97053      7.57075     13.28493         0.301714      0.022283     -0.062191
      1.87549      7.55060     20.20069        -0.017407     -0.003199     -0.000862
      7.54366      2.11653      0.42447        -0.003089      0.055970      0.046214
      7.55417      2.11183      7.35652         0.015668     -0.019475      0.018006
      7.54205      2.12103     14.22179        -0.061244      0.156366      0.178209
     -2.68715      6.12155      6.38759        -0.001051     -0.104313     -0.118019
     -2.76566      6.19356     13.28493        -0.170157      0.250139     -0.062213
     -2.70068      6.12133     20.20069         0.011491     -0.013498     -0.000873
      3.94736      5.47473      0.42446        -0.046891     -0.030619      0.046145
      3.94617      5.48618      7.35652         0.009038      0.023322      0.017987
      3.94426      5.47109     14.22179        -0.104771     -0.131204      0.178168
      0.81824      2.88450      6.38758         0.090799      0.051216     -0.117922
      0.79512      2.78050     13.28493        -0.131564     -0.272411     -0.062200
      0.82519      2.87288     20.20069         0.005959      0.016685     -0.000889
      1.94133      7.59590      3.88553        -0.012777     -0.005557      0.000222
      2.03242      7.61215     10.79966         0.287166      0.021849      0.064812
      1.93634      7.58477     17.69847        -0.093612      0.043347      0.094865
      2.90365      0.72698      2.92734         0.050129     -0.034041     -0.057524
      2.90455      0.72080      9.86660         0.121349     -0.031147     -0.173348
      2.89395      0.71831     16.72862         0.017038     -0.014073     -0.005898
     -2.77285      6.15571      3.88553         0.011204     -0.008324      0.000287
     -2.83246      6.22646     10.79966        -0.162490      0.237769      0.064838
     -2.76071      6.15696     17.69848         0.009280     -0.102812      0.094964
      7.47075      2.15115      2.92734         0.004395      0.060451     -0.057530
      7.47566      2.15502      9.86660        -0.033710      0.120652     -0.173348
      7.48311      2.14708     16.72862         0.003669      0.021823     -0.005941
      0.83150      2.79321      3.88553         0.001555      0.013828      0.000177
      0.80004      2.70620     10.79966        -0.124668     -0.259622      0.064827
      0.82435      2.80310     17.69847         0.084365      0.059411      0.094908
      3.95383      5.39429      2.92734        -0.054542     -0.026390     -0.057510
      3.94803      5.39660      9.86660        -0.087645     -0.089506     -0.173334
      3.95117      5.40702     16.72862        -0.020706     -0.007718     -0.005890
     -0.84521      4.03023      1.67319        -0.047761     -0.041016      0.001964
     -0.84188      4.03012      8.60128        -0.074509     -0.091887      0.035134
     -0.84078      4.03163     15.47723        -0.111745     -0.112220     -0.035091
      5.62037      4.24220      5.13599         0.096434      0.085123      0.037167
      5.62494      4.24393     12.03965        -0.006704      0.157586     -0.004855
      5.61987      4.24171     18.94491         0.100914      0.093398     -0.036958
      1.70840      5.52531      1.67319         0.059327     -0.020806      0.001959
      1.70683      5.52825      8.60128         0.116778     -0.018556      0.035139
      1.70497      5.52844     15.47722         0.153004     -0.040645     -0.035085
      3.06812      2.74629      5.13599        -0.121916      0.040949      0.037162
      3.06434      2.74938     12.03965        -0.133047     -0.084615     -0.004852
      3.06880      2.74611     18.94491        -0.131277      0.040666     -0.036960
     -0.86319      6.98927      1.67319        -0.011639      0.061754      0.001954
     -0.86496      6.98644      8.60128        -0.042310      0.110422      0.035140
     -0.86419      6.98473     15.47723        -0.041303      0.152829     -0.035089
      5.63975      1.28393      5.13600         0.025512     -0.126076      0.037165
      5.63896      1.27910     12.03965         0.139817     -0.072940     -0.004858
      5.63957      1.28460     18.94492         0.030428     -0.133995     -0.036973
      5.02831      1.03093      1.62962        -0.087425     -0.052396      0.000688
      5.02215      1.03244      8.56288        -0.174618     -0.147149     -0.022817
      5.02977      1.02844     15.43100        -0.233024     -0.156887      0.049976
     -0.25347      7.24133      5.08983         0.100304      0.061664     -0.015784
     -0.14645      7.22039     11.99749        -0.039757     -0.121687      0.009263
     -0.25313      7.24285     18.90408         0.092392      0.040569      0.010141
      6.14519      3.83918      1.62962         0.089062     -0.049509      0.000695
      6.14696      3.83308      8.56288         0.214766     -0.077677     -0.022823
      6.14661      3.84169     15.43100         0.252449     -0.123418      0.049974
     -1.36837      4.43224      5.08983        -0.103558      0.056027     -0.015785
     -1.40373      4.53539     11.99749         0.125245      0.026440      0.009268
     -1.36985      4.43177     18.90407        -0.081316      0.059730      0.010155
      3.15474      3.40230      1.62962        -0.001659      0.101947      0.000690
      3.15913      3.40688      8.56288        -0.040110      0.224811     -0.022826
      3.15186      3.40228     15.43100        -0.019344      0.280291      0.049971
      1.62182      4.87125      5.08983         0.003250     -0.117600     -0.015788
      1.55018      4.78905     11.99749        -0.085482      0.095252      0.009265
      1.62297      4.87021     18.90408        -0.011060     -0.100347      0.010145
      0.00000     -0.00000      1.90204        -0.000000     -0.000002     -0.009855
     -4.77608      8.27241     15.73446         0.000001      0.000000      0.176317
     -0.00000      0.00000      5.36093        -0.000007     -0.000001     -0.041081
      0.00000     -0.00000      8.80163        -0.000007     -0.000001     -0.097343
     -0.00000      0.00000     19.17758        -0.000000     -0.000001      0.021245
      1.19568      2.07239      1.65401        -0.001039     -0.011727     -0.001962
      1.19465      2.07517      8.52332        -0.011829     -0.029166      0.008438
      1.18846      2.05701     15.51845        -0.009174     -0.033756     -0.017156
      3.58218      6.20133      5.09108         0.001836     -0.005439      0.002924
      3.46226      5.95972     12.03621         0.049512      0.010347     -0.010452
      3.57937      6.19971     18.95114         0.013609      0.006724     -0.001266
      7.15958     -0.00071      1.65401         0.010687      0.004965     -0.001969
      7.15769     -0.00299      8.52332         0.031173      0.004336      0.008456
      7.17651      0.00073     15.51845         0.033821      0.008925     -0.017160
      2.39055      0.00159      5.09108         0.003786      0.004310      0.002929
      2.65975      0.01855     12.03620        -0.033715      0.037716     -0.010439
     -2.38272      8.27238     18.95114        -0.012624      0.008419     -0.001270
     -3.57917      6.20073      1.65401        -0.009650      0.006782     -0.001958
     -3.57626      6.20023      8.52332        -0.019341      0.024828      0.008445
     -3.58888      6.21467     15.51845        -0.024648      0.024828     -0.017152
     -1.19665      2.06948      5.09108        -0.005616      0.001123      0.002930
     -1.34594      2.29414     12.03621        -0.015812     -0.048064     -0.010450
     -1.19665      2.07273     18.95114        -0.000974     -0.015152     -0.001259
     -0.00000      5.51494      6.81641         0.000000     -0.000003     -0.004518
     -0.00000      5.51494     13.81398         0.000001      0.000003     -0.120033
     -0.00000      5.51494     20.67877         0.000010      0.000003      0.005180
      4.77608      2.75747      6.80792        -0.000017     -0.000006     -0.002089
      4.77608      2.75747     13.77460        -0.000006     -0.000003      0.009099
      4.77608      2.75747     20.65818        -0.000005     -0.000007      0.001223
      4.77608      2.75747      3.37970        -0.000017     -0.000009      0.008552
      4.77608      2.75747     10.26686        -0.000006      0.000003     -0.004266
      4.77608      2.75747     17.23678        -0.000001     -0.000005     -0.010042
      0.00000      5.51494      3.36258        -0.000001      0.000002     -0.012905
      0.00000      5.51494     10.23762         0.000003      0.000003      0.087554
     -0.00000      5.51494     17.21912         0.000004      0.000006      0.031150
      3.67322      0.24929      1.66360        -0.013350      0.048330      0.004306
      3.66397      0.24622      8.58758         0.236918      0.090344      0.053582
      3.66937      0.24671     15.47594         0.224507      0.072909     -0.068155
      1.10255      8.02230      5.11884        -0.018944      0.015176      0.091585
      1.19169      8.03509     12.03074        -0.153176      0.013158      0.005299
      1.10303      8.02226     18.94240         0.003330      0.044259     -0.083196
      7.49966      3.05646      1.66360        -0.034988     -0.035756      0.004205
      7.50694      3.04998      8.58758        -0.196671      0.160075      0.053591
      7.50382      3.05442     15.47595        -0.175400      0.157951     -0.068193
     -2.72272      5.21609      5.11884        -0.003681     -0.023871      0.091613
     -2.77837      5.28690     12.03074         0.065203     -0.139281      0.005300
     -2.72292      5.21653     18.94240        -0.040160     -0.019192     -0.083312
      3.15536      4.96666      1.66360         0.048497     -0.012622      0.004268
      3.15732      4.97620      8.58758        -0.040253     -0.250391      0.053594
      3.15504      4.97129     15.47595        -0.049083     -0.230892     -0.068208
      1.62017      3.30643      5.11884         0.022618      0.008720      0.091636
      1.58667      3.22283     12.03074         0.087952      0.126119      0.005293
      1.61989      3.30603     18.94240         0.036618     -0.025019     -0.083228
     -0.00000      0.00000      6.33782         0.000001      0.000001      0.048800
      0.00000     -0.00000      9.77613         0.000001     -0.000000     -0.008428
     -0.00000      0.00000     20.15721        -0.000004      0.000001     -0.032780
     -4.77608      8.27241      2.88031         0.000002     -0.000002      0.003162
     -4.77607      8.27241     16.71537        -0.000001      0.000002     -0.040519
 -----------------------------------------------------------------------------------
    total drift:                                0.000056      0.000002      0.000702


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.68888830 eV

  energy  without entropy=     -926.68888830  energy(sigma->0) =     -926.68888830
 
 d Force = 0.1083056E-02[ 0.177E-04, 0.215E-02]  d Energy = 0.1097597E-02-0.145E-04
 d Force = 0.3175587E+01[ 0.317E+01, 0.318E+01]  d Ewald  = 0.3175585E+01 0.228E-05


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60906.39 KBytes
  max/ min on nodes  :       5702.54       4750.27

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   11.06: real time   11.12


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.46
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.1051686E-01  (-0.2727550E+01)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1546774 magnetization 

 Broyden mixing:
  rms(total) = 0.11879E+00    rms(broyden)= 0.11833E+00
  rms(prec ) = 0.12099E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48549.52695667
  -Hartree energ DENC   =    -17776.38652686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.85550328
  PAW double counting   =    100689.80662799  -100683.62856346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8021.72270868
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.67837085 eV

  energy without entropy =     -926.67837085  energy(sigma->0) =     -926.67837085


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




----------------------------------------- Iteration   14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4106
 total energy-change (2. order) :-0.6538907E-01  (-0.7516395E-01)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1528961 magnetization 

 Broyden mixing:
  rms(total) = 0.46717E-01    rms(broyden)= 0.46538E-01
  rms(prec ) = 0.49409E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9522
  0.9522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48549.52695667
  -Hartree energ DENC   =    -17777.28069785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.93461713
  PAW double counting   =    100863.03575062  -100856.90161259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.92911411
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.74375991 eV

  energy without entropy =     -926.74375991  energy(sigma->0) =     -926.74375991


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




----------------------------------------- Iteration   14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.30: real time    1.30

 eigenvalue-minimisations  :  5114
 total energy-change (2. order) : 0.6266060E-02  (-0.2101978E-02)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1527438 magnetization 

 Broyden mixing:
  rms(total) = 0.29805E-01    rms(broyden)= 0.29780E-01
  rms(prec ) = 0.31610E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6247
  1.0439  2.2055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48549.52695667
  -Hartree energ DENC   =    -17777.62120193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.96292297
  PAW double counting   =    100889.47470632  -100883.38089278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.57032532
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.73749385 eV

  energy without entropy =     -926.73749385  energy(sigma->0) =     -926.73749385


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




----------------------------------------- Iteration   14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.17: real time    1.17

 eigenvalue-minimisations  :  4384
 total energy-change (2. order) : 0.1309464E-02  (-0.1683676E-02)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1548759 magnetization 

 Broyden mixing:
  rms(total) = 0.11358E-01    rms(broyden)= 0.11343E-01
  rms(prec ) = 0.12071E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3293
  2.0973  0.9453  0.9453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48549.52695667
  -Hartree energ DENC   =    -17777.63669531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.97469561
  PAW double counting   =    100926.72843774  -100920.68952851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.51039081
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.73618439 eV

  energy without entropy =     -926.73618439  energy(sigma->0) =     -926.73618439


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




----------------------------------------- Iteration   14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.06: real time    1.07
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.46: real time    1.47

 eigenvalue-minimisations  :  6175
 total energy-change (2. order) : 0.4091760E-03  (-0.1179615E-03)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1536930 magnetization 

 Broyden mixing:
  rms(total) = 0.55988E-02    rms(broyden)= 0.55973E-02
  rms(prec ) = 0.59105E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4194
  2.3300  1.2175  1.2175  0.9124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48549.52695667
  -Hartree energ DENC   =    -17777.56501236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.97234200
  PAW double counting   =    100930.66903299  -100924.63054813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.57888660
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.73577521 eV

  energy without entropy =     -926.73577521  energy(sigma->0) =     -926.73577521


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




----------------------------------------- Iteration   14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.08: real time    1.08
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.47: real time    1.48

 eigenvalue-minimisations  :  6189
 total energy-change (2. order) :-0.2050321E-04  (-0.7336753E-04)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1526466 magnetization 

 Broyden mixing:
  rms(total) = 0.26497E-02    rms(broyden)= 0.26461E-02
  rms(prec ) = 0.28803E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4119
  2.3950  1.0481  1.0481  1.2840  1.2840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48549.52695667
  -Hartree energ DENC   =    -17777.48326845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.97076053
  PAW double counting   =    100939.10340170  -100933.06218945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.66179693
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.73579572 eV

  energy without entropy =     -926.73579572  energy(sigma->0) =     -926.73579572


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




----------------------------------------- Iteration   14(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.08: real time    1.09
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.49: real time    1.49

 eigenvalue-minimisations  :  6221
 total energy-change (2. order) :-0.1791370E-05  (-0.2629738E-04)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1525809 magnetization 

 Broyden mixing:
  rms(total) = 0.17028E-02    rms(broyden)= 0.17018E-02
  rms(prec ) = 0.18333E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4281
  2.6571  1.8505  1.0209  1.0209  1.0097  1.0097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48549.52695667
  -Hartree energ DENC   =    -17777.43684043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.96878177
  PAW double counting   =    100939.14649626  -100933.10530671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.70622529
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.73579751 eV

  energy without entropy =     -926.73579751  energy(sigma->0) =     -926.73579751


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




----------------------------------------- Iteration   14(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.05: real time    1.05
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.45: real time    1.46

 eigenvalue-minimisations  :  5899
 total energy-change (2. order) :-0.1272943E-05  (-0.7019843E-05)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1523624 magnetization 

 Broyden mixing:
  rms(total) = 0.46247E-03    rms(broyden)= 0.46209E-03
  rms(prec ) = 0.51376E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4396
  2.7332  1.7888  1.5376  1.0020  1.0020  1.1007  0.9127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48549.52695667
  -Hartree energ DENC   =    -17777.39930650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.96784504
  PAW double counting   =    100940.36468833  -100934.32011940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.74620313
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.73579878 eV

  energy without entropy =     -926.73579878  energy(sigma->0) =     -926.73579878


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




----------------------------------------- Iteration   14(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.82: real time    0.82
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.22: real time    1.23

 eigenvalue-minimisations  :  4366
 total energy-change (2. order) :-0.2555011E-05  (-0.2638728E-05)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1524075 magnetization 

 Broyden mixing:
  rms(total) = 0.25407E-03    rms(broyden)= 0.25371E-03
  rms(prec ) = 0.28357E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5409
  3.2808  2.0949  2.0949  1.0039  1.0039  1.0296  0.9096  0.9096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48549.52695667
  -Hartree energ DENC   =    -17777.39458973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.96794412
  PAW double counting   =    100940.07051372  -100934.02530246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.75166386
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.73580134 eV

  energy without entropy =     -926.73580134  energy(sigma->0) =     -926.73580134


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




----------------------------------------- Iteration   14(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  3668
 total energy-change (2. order) :-0.1290682E-05  (-0.9569054E-06)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1523021 magnetization 

 Broyden mixing:
  rms(total) = 0.83345E-04    rms(broyden)= 0.83151E-04
  rms(prec ) = 0.91349E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4922
  3.4162  2.2904  1.8683  0.9888  0.9888  1.0605  1.0605  0.8780  0.8780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48549.52695667
  -Hartree energ DENC   =    -17777.39096227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.96815385
  PAW double counting   =    100939.70587548  -100933.66003795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.75612862
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.73580263 eV

  energy without entropy =     -926.73580263  energy(sigma->0) =     -926.73580263


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




----------------------------------------- Iteration   14(  11)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.61: real time    0.61
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.96

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.2823945E-06  (-0.4267259E-06)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1523021 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48549.52695667
  -Hartree energ DENC   =    -17777.38566415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.96788617
  PAW double counting   =    100939.71425509  -100933.66832660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.76125030
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.73580291 eV

  energy without entropy =     -926.73580291  energy(sigma->0) =     -926.73580291


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




 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 -71.2544       2 -71.5924       3 -71.6971       4 -71.3758       5 -71.9236
       6 -71.2801       7 -71.2544       8 -71.5925       9 -71.6971      10 -71.3758
      11 -71.9236      12 -71.2801      13 -71.2544      14 -71.5925      15 -71.6970
      16 -71.3758      17 -71.9236      18 -71.2801      19 -71.3289      20 -71.9529
      21 -71.3687      22 -71.2331      23 -71.6864      24 -71.5366      25 -71.3289
      26 -71.9529      27 -71.3687      28 -71.2331      29 -71.6864      30 -71.5366
      31 -71.3289      32 -71.9529      33 -71.3687      34 -71.2331      35 -71.6864
      36 -71.5366      37 -71.4621      38 -71.8703      39 -71.8516      40 -71.5765
      41 -72.2149      42 -71.5558      43 -71.4621      44 -71.8703      45 -71.8516
      46 -71.5764      47 -72.2149      48 -71.5558      49 -71.4621      50 -71.8703
      51 -71.8516      52 -71.5765      53 -72.2149      54 -71.5558      55 -71.4467
      56 -71.8104      57 -71.7768      58 -71.5553      59 -72.2881      60 -71.5365
      61 -71.4467      62 -71.8104      63 -71.7768      64 -71.5553      65 -72.2881
      66 -71.5365      67 -71.4467      68 -71.8104      69 -71.7768      70 -71.5553
      71 -72.2881      72 -71.5365      73 -70.9152      74 -71.1366      75 -71.0508
      76 -71.3786      77 -70.9840      78 -44.3327      79 -44.6791      80 -44.6068
      81 -44.4587      82 -45.3315      83 -44.4287      84 -44.3327      85 -44.6791
      86 -44.6068      87 -44.4587      88 -45.3315      89 -44.4287      90 -44.3327
      91 -44.6791      92 -44.6068      93 -44.4587      94 -45.3315      95 -44.4287
      96 -44.8711      97 -45.2111      98 -44.6869      99 -44.8205     100 -45.0319
     101 -44.5893     102 -44.6868     103 -45.1186     104 -44.8999     105 -44.6012
     106 -45.0930     107 -44.7735     108 -86.2910     109 -86.6831     110 -86.6605
     111 -86.4016     112 -87.0100     113 -86.3777     114 -86.2910     115 -86.6831
     116 -86.6605     117 -86.4016     118 -87.0100     119 -86.3777     120 -86.2910
     121 -86.6831     122 -86.6605     123 -86.4016     124 -87.0100     125 -86.3777
     126 -35.7832     127 -36.2404     128 -35.6873     129 -35.6384     130 -35.8443
 
 
 
 E-fermi :   2.2739     XC(G=0):  -9.9344     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4697      2.00000
      2     -36.4691      2.00000
      3     -36.4691      2.00000
      4     -36.3281      2.00000
      5     -36.2342      2.00000
      6     -36.2209      2.00000
      7     -36.1557      2.00000
      8     -36.0079      2.00000
      9     -35.9806      2.00000
     10     -35.9393      2.00000
     11     -35.8924      2.00000
     12     -35.8067      2.00000
     13     -35.8039      2.00000
     14     -35.8039      2.00000
     15     -35.7967      2.00000
     16     -35.7963      2.00000
     17     -35.7351      2.00000
     18     -35.7320      2.00000
     19     -35.7320      2.00000
     20     -35.7202      2.00000
     21     -35.7078      2.00000
     22     -35.5833      2.00000
     23     -35.5806      2.00000
     24     -35.5806      2.00000
     25     -35.5538      2.00000
     26     -35.5511      2.00000
     27     -35.5511      2.00000
     28     -35.4583      2.00000
     29     -35.4556      2.00000
     30     -35.4556      2.00000
     31     -18.7455      2.00000
     32     -18.7199      2.00000
     33     -18.7199      2.00000
     34     -18.4013      2.00000
     35     -18.3596      2.00000
     36     -18.3596      2.00000
     37     -18.3449      2.00000
     38     -18.2832      2.00000
     39     -18.2832      2.00000
     40     -18.1144      2.00000
     41     -18.0901      2.00000
     42     -18.0580      2.00000
     43     -18.0580      2.00000
     44     -18.0312      2.00000
     45     -18.0312      2.00000
     46     -17.9738      2.00000
     47     -17.8941      2.00000
     48     -17.8941      2.00000
     49     -17.8170      2.00000
     50     -17.7875      2.00000
     51     -17.7875      2.00000
     52     -17.7562      2.00000
     53     -17.6231      2.00000
     54     -17.5796      2.00000
     55     -17.5552      2.00000
     56     -17.5552      2.00000
     57     -17.5210      2.00000
     58     -17.4780      2.00000
     59     -17.4780      2.00000
     60     -17.4284      2.00000
     61     -17.4284      2.00000
     62     -17.3931      2.00000
     63     -17.3931      2.00000
     64     -17.3335      2.00000
     65     -17.2732      2.00000
     66     -17.2536      2.00000
     67     -17.2536      2.00000
     68     -17.2349      2.00000
     69     -17.2258      2.00000
     70     -17.2258      2.00000
     71     -17.2065      2.00000
     72     -17.1781      2.00000
     73     -17.1237      2.00000
     74     -17.1176      2.00000
     75     -17.1176      2.00000
     76     -17.1098      2.00000
     77     -17.1098      2.00000
     78     -17.1017      2.00000
     79     -17.0882      2.00000
     80     -17.0452      2.00000
     81     -17.0449      2.00000
     82     -17.0449      2.00000
     83     -17.0154      2.00000
     84     -17.0154      2.00000
     85     -16.9976      2.00000
     86     -16.9976      2.00000
     87     -16.9853      2.00000
     88     -16.9824      2.00000
     89     -16.9824      2.00000
     90     -16.9508      2.00000
     91     -16.9363      2.00000
     92     -16.9363      2.00000
     93     -16.9278      2.00000
     94     -16.9184      2.00000
     95     -16.8926      2.00000
     96     -16.8926      2.00000
     97     -16.8798      2.00000
     98     -16.8798      2.00000
     99     -16.8686      2.00000
    100     -16.8630      2.00000
    101     -16.8628      2.00000
    102     -16.8628      2.00000
    103     -16.8175      2.00000
    104     -16.8175      2.00000
    105     -16.8015      2.00000
    106     -16.8015      2.00000
    107     -16.7944      2.00000
    108     -16.7912      2.00000
    109     -16.7702      2.00000
    110     -16.7602      2.00000
    111     -16.7602      2.00000
    112     -16.7316      2.00000
    113     -16.7250      2.00000
    114     -16.7250      2.00000
    115     -16.7210      2.00000
    116     -16.7101      2.00000
    117     -16.7101      2.00000
    118     -16.7011      2.00000
    119     -16.7011      2.00000
    120     -16.6757      2.00000
    121     -16.6757      2.00000
    122     -16.6338      2.00000
    123     -16.6338      2.00000
    124     -16.6166      2.00000
    125     -16.6058      2.00000
    126     -16.5874      2.00000
    127     -16.5874      2.00000
    128     -16.5834      2.00000
    129     -16.5756      2.00000
    130     -16.5756      2.00000
    131     -16.5020      2.00000
    132     -16.5020      2.00000
    133     -16.4739      2.00000
    134     -16.4635      2.00000
    135     -16.4635      2.00000
    136     -16.4253      2.00000
    137     -16.3684      2.00000
    138     -16.3684      2.00000
    139     -15.8436      2.00000
    140     -15.8436      2.00000
    141     -15.8370      2.00000
    142     -15.6955      2.00000
    143     -15.6955      2.00000
    144     -15.6746      2.00000
    145     -15.5445      2.00000
    146     -15.5396      2.00000
    147     -15.5396      2.00000
    148     -15.4523      2.00000
    149     -15.4491      2.00000
    150     -15.4491      2.00000
    151     -15.4305      2.00000
    152     -15.4305      2.00000
    153     -15.4061      2.00000
    154     -15.3390      2.00000
    155     -15.3233      2.00000
    156     -15.3233      2.00000
    157     -15.2756      2.00000
    158     -15.2688      2.00000
    159     -15.2688      2.00000
    160     -15.2337      2.00000
    161     -15.2321      2.00000
    162     -15.2321      2.00000
    163     -15.2203      2.00000
    164     -15.1901      2.00000
    165     -15.1901      2.00000
    166     -15.1810      2.00000
    167     -15.1737      2.00000
    168     -15.1737      2.00000
    169     -15.1284      2.00000
    170     -15.1284      2.00000
    171     -15.1039      2.00000
    172     -15.0836      2.00000
    173     -15.0836      2.00000
    174     -15.0597      2.00000
    175     -15.0077      2.00000
    176     -14.9984      2.00000
    177     -14.9984      2.00000
    178     -14.9811      2.00000
    179     -14.9811      2.00000
    180     -14.9718      2.00000
    181     -14.9544      2.00000
    182     -14.9544      2.00000
    183     -14.9544      2.00000
    184     -14.9138      2.00000
    185     -14.8907      2.00000
    186     -14.8759      2.00000
    187     -14.8759      2.00000
    188     -14.8568      2.00000
    189     -14.8568      2.00000
    190     -14.8428      2.00000
    191     -14.7808      2.00000
    192     -14.7808      2.00000
    193     -14.7701      2.00000
    194     -14.7151      2.00000
    195     -14.6130      2.00000
    196     -14.5598      2.00000
    197     -14.4679      2.00000
    198      -5.6251      2.00000
    199      -5.3508      2.00000
    200      -5.3508      2.00000
    201      -5.2234      2.00000
    202      -5.1784      2.00000
    203      -5.0368      2.00000
    204      -5.0368      2.00000
    205      -4.9884      2.00000
    206      -4.9884      2.00000
    207      -4.9825      2.00000
    208      -4.8529      2.00000
    209      -4.7648      2.00000
    210      -4.7648      2.00000
    211      -4.7063      2.00000
    212      -4.7063      2.00000
    213      -4.6711      2.00000
    214      -4.6110      2.00000
    215      -4.6110      2.00000
    216      -3.4516      2.00000
    217      -3.4516      2.00000
    218      -3.4313      2.00000
    219      -3.2994      2.00000
    220      -3.1533      2.00000
    221      -3.1533      2.00000
    222      -3.1252      2.00000
    223      -3.1252      2.00000
    224      -3.1235      2.00000
    225      -3.0884      2.00000
    226      -3.0269      2.00000
    227      -2.9932      2.00000
    228      -2.9932      2.00000
    229      -2.9881      2.00000
    230      -2.9880      2.00000
    231      -2.9725      2.00000
    232      -2.8586      2.00000
    233      -2.8586      2.00000
    234      -2.8494      2.00000
    235      -2.8446      2.00000
    236      -2.8192      2.00000
    237      -2.8192      2.00000
    238      -2.7779      2.00000
    239      -2.7776      2.00000
    240      -2.7776      2.00000
    241      -2.7682      2.00000
    242      -2.6987      2.00000
    243      -2.6987      2.00000
    244      -2.6979      2.00000
    245      -2.6846      2.00000
    246      -2.6695      2.00000
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    248      -2.6452      2.00000
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    250      -2.6121      2.00000
    251      -2.5797      2.00000
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    253      -2.5767      2.00000
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    255      -2.4952      2.00000
    256      -2.4684      2.00000
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    258      -2.4135      2.00000
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    261      -2.3694      2.00000
    262      -2.3694      2.00000
    263      -2.3483      2.00000
    264      -2.3224      2.00000
    265      -2.3130      2.00000
    266      -2.3130      2.00000
    267      -2.2084      2.00000
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    269      -2.2065      2.00000
    270      -2.1882      2.00000
    271      -2.1882      2.00000
    272      -2.1221      2.00000
    273      -1.9511      2.00000
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    275      -1.4800      2.00000
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    277      -1.2356      2.00000
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    279      -1.1072      2.00000
    280      -1.0471      2.00000
    281      -0.9852      2.00000
    282      -0.9667      2.00000
    283      -0.9667      2.00000
    284      -0.9217      2.00000
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    287      -0.8409      2.00000
    288      -0.8409      2.00000
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    290      -0.8344      2.00000
    291      -0.7759      2.00000
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    293      -0.7520      2.00000
    294      -0.7174      2.00000
    295      -0.6530      2.00000
    296      -0.6530      2.00000
    297      -0.6267      2.00000
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    299      -0.5731      2.00000
    300      -0.5686      2.00000
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    305      -0.4862      2.00000
    306      -0.4820      2.00000
    307      -0.4820      2.00000
    308      -0.4570      2.00000
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    310      -0.4380      2.00000
    311      -0.4175      2.00000
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    315      -0.3088      2.00000
    316      -0.3088      2.00000
    317      -0.2778      2.00000
    318      -0.2778      2.00000
    319      -0.2659      2.00000
    320      -0.2659      2.00000
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    323      -0.1961      2.00000
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    378       1.0842      2.00000
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    429       5.8590      0.00000
    430       7.3983      0.00000
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    432       7.9770      0.00000
    433       7.9770      0.00000
    434       7.9944      0.00000
    435       8.0396      0.00000
    436       8.1208      0.00000
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    512       9.7767      0.00000
    513       9.7901      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -36.4692      2.00000
      3     -36.4691      2.00000
      4     -36.3281      2.00000
      5     -36.2342      2.00000
      6     -36.2209      2.00000
      7     -36.1557      2.00000
      8     -36.0079      2.00000
      9     -35.9806      2.00000
     10     -35.9393      2.00000
     11     -35.8924      2.00000
     12     -35.8067      2.00000
     13     -35.8039      2.00000
     14     -35.8039      2.00000
     15     -35.7967      2.00000
     16     -35.7963      2.00000
     17     -35.7352      2.00000
     18     -35.7320      2.00000
     19     -35.7320      2.00000
     20     -35.7202      2.00000
     21     -35.7078      2.00000
     22     -35.5834      2.00000
     23     -35.5806      2.00000
     24     -35.5806      2.00000
     25     -35.5538      2.00000
     26     -35.5511      2.00000
     27     -35.5511      2.00000
     28     -35.4584      2.00000
     29     -35.4556      2.00000
     30     -35.4556      2.00000
     31     -18.7960      2.00000
     32     -18.7098      2.00000
     33     -18.6644      2.00000
     34     -18.4260      2.00000
     35     -18.3747      2.00000
     36     -18.3658      2.00000
     37     -18.3229      2.00000
     38     -18.2989      2.00000
     39     -18.2520      2.00000
     40     -18.1384      2.00000
     41     -18.1137      2.00000
     42     -18.0624      2.00000
     43     -18.0468      2.00000
     44     -18.0267      2.00000
     45     -18.0111      2.00000
     46     -17.9941      2.00000
     47     -17.9218      2.00000
     48     -17.8623      2.00000
     49     -17.8434      2.00000
     50     -17.8186      2.00000
     51     -17.7630      2.00000
     52     -17.6366      2.00000
     53     -17.6001      2.00000
     54     -17.5954      2.00000
     55     -17.5770      2.00000
     56     -17.5541      2.00000
     57     -17.5067      2.00000
     58     -17.4807      2.00000
     59     -17.4514      2.00000
     60     -17.4440      2.00000
     61     -17.4288      2.00000
     62     -17.4167      2.00000
     63     -17.3775      2.00000
     64     -17.3180      2.00000
     65     -17.2818      2.00000
     66     -17.2642      2.00000
     67     -17.2510      2.00000
     68     -17.2439      2.00000
     69     -17.2307      2.00000
     70     -17.2132      2.00000
     71     -17.2011      2.00000
     72     -17.1749      2.00000
     73     -17.1647      2.00000
     74     -17.1466      2.00000
     75     -17.1370      2.00000
     76     -17.1083      2.00000
     77     -17.0933      2.00000
     78     -17.0772      2.00000
     79     -17.0721      2.00000
     80     -17.0622      2.00000
     81     -17.0440      2.00000
     82     -17.0388      2.00000
     83     -17.0245      2.00000
     84     -17.0165      2.00000
     85     -17.0070      2.00000
     86     -16.9988      2.00000
     87     -16.9953      2.00000
     88     -16.9913      2.00000
     89     -16.9730      2.00000
     90     -16.9605      2.00000
     91     -16.9469      2.00000
     92     -16.9422      2.00000
     93     -16.9294      2.00000
     94     -16.9192      2.00000
     95     -16.9028      2.00000
     96     -16.8965      2.00000
     97     -16.8760      2.00000
     98     -16.8736      2.00000
     99     -16.8613      2.00000
    100     -16.8531      2.00000
    101     -16.8480      2.00000
    102     -16.8347      2.00000
    103     -16.8303      2.00000
    104     -16.8218      2.00000
    105     -16.8111      2.00000
    106     -16.7987      2.00000
    107     -16.7973      2.00000
    108     -16.7845      2.00000
    109     -16.7749      2.00000
    110     -16.7678      2.00000
    111     -16.7568      2.00000
    112     -16.7483      2.00000
    113     -16.7380      2.00000
    114     -16.7368      2.00000
    115     -16.7270      2.00000
    116     -16.7187      2.00000
    117     -16.7073      2.00000
    118     -16.6924      2.00000
    119     -16.6770      2.00000
    120     -16.6655      2.00000
    121     -16.6566      2.00000
    122     -16.6308      2.00000
    123     -16.6267      2.00000
    124     -16.6225      2.00000
    125     -16.6105      2.00000
    126     -16.6027      2.00000
    127     -16.5895      2.00000
    128     -16.5808      2.00000
    129     -16.5791      2.00000
    130     -16.5616      2.00000
    131     -16.5237      2.00000
    132     -16.4998      2.00000
    133     -16.4759      2.00000
    134     -16.4644      2.00000
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    136     -16.4279      2.00000
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    140     -15.8482      2.00000
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    148     -15.4712      2.00000
    149     -15.4508      2.00000
    150     -15.4382      2.00000
    151     -15.4262      2.00000
    152     -15.4088      2.00000
    153     -15.3939      2.00000
    154     -15.3583      2.00000
    155     -15.3476      2.00000
    156     -15.3235      2.00000
    157     -15.2926      2.00000
    158     -15.2650      2.00000
    159     -15.2542      2.00000
    160     -15.2465      2.00000
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    162     -15.2283      2.00000
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    165     -15.2025      2.00000
    166     -15.1963      2.00000
    167     -15.1775      2.00000
    168     -15.1425      2.00000
    169     -15.1382      2.00000
    170     -15.1193      2.00000
    171     -15.0946      2.00000
    172     -15.0877      2.00000
    173     -15.0685      2.00000
    174     -15.0616      2.00000
    175     -15.0325      2.00000
    176     -15.0202      2.00000
    177     -15.0105      2.00000
    178     -15.0046      2.00000
    179     -14.9890      2.00000
    180     -14.9662      2.00000
    181     -14.9494      2.00000
    182     -14.9376      2.00000
    183     -14.9146      2.00000
    184     -14.9092      2.00000
    185     -14.8985      2.00000
    186     -14.8807      2.00000
    187     -14.8775      2.00000
    188     -14.8659      2.00000
    189     -14.8453      2.00000
    190     -14.8122      2.00000
    191     -14.7900      2.00000
    192     -14.7790      2.00000
    193     -14.7550      2.00000
    194     -14.7044      2.00000
    195     -14.6032      2.00000
    196     -14.5484      2.00000
    197     -14.4698      2.00000
    198      -5.5242      2.00000
    199      -5.4194      2.00000
    200      -5.3655      2.00000
    201      -5.1609      2.00000
    202      -5.1414      2.00000
    203      -5.0548      2.00000
    204      -5.0399      2.00000
    205      -5.0257      2.00000
    206      -5.0023      2.00000
    207      -4.9174      2.00000
    208      -4.8370      2.00000
    209      -4.8240      2.00000
    210      -4.7787      2.00000
    211      -4.7317      2.00000
    212      -4.7008      2.00000
    213      -4.6958      2.00000
    214      -4.6231      2.00000
    215      -4.5596      2.00000
    216      -3.6974      2.00000
    217      -3.4844      2.00000
    218      -3.3988      2.00000
    219      -3.3092      2.00000
    220      -3.2186      2.00000
    221      -3.1938      2.00000
    222      -3.1843      2.00000
    223      -3.1500      2.00000
    224      -3.1287      2.00000
    225      -3.0716      2.00000
    226      -3.0671      2.00000
    227      -3.0393      2.00000
    228      -3.0232      2.00000
    229      -2.9967      2.00000
    230      -2.9751      2.00000
    231      -2.9680      2.00000
    232      -2.9429      2.00000
    233      -2.9158      2.00000
    234      -2.9041      2.00000
    235      -2.8248      2.00000
    236      -2.8081      2.00000
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    238      -2.7888      2.00000
    239      -2.7727      2.00000
    240      -2.7562      2.00000
    241      -2.7448      2.00000
    242      -2.7264      2.00000
    243      -2.7239      2.00000
    244      -2.7112      2.00000
    245      -2.6879      2.00000
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    248      -2.6174      2.00000
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    250      -2.6013      2.00000
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    256      -2.4633      2.00000
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    263      -2.3070      2.00000
    264      -2.2840      2.00000
    265      -2.2392      2.00000
    266      -2.2215      2.00000
    267      -2.2087      2.00000
    268      -2.1967      2.00000
    269      -2.1586      2.00000
    270      -2.1332      2.00000
    271      -2.0939      2.00000
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    276      -1.3114      2.00000
    277      -1.2032      2.00000
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    280      -1.0573      2.00000
    281      -1.0113      2.00000
    282      -0.9706      2.00000
    283      -0.9255      2.00000
    284      -0.9040      2.00000
    285      -0.8565      2.00000
    286      -0.8483      2.00000
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    288      -0.8161      2.00000
    289      -0.8119      2.00000
    290      -0.8003      2.00000
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    292      -0.7395      2.00000
    293      -0.7256      2.00000
    294      -0.7018      2.00000
    295      -0.6945      2.00000
    296      -0.6823      2.00000
    297      -0.6509      2.00000
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    300      -0.5890      2.00000
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    302      -0.5503      2.00000
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    305      -0.4972      2.00000
    306      -0.4762      2.00000
    307      -0.4353      2.00000
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    309      -0.4148      2.00000
    310      -0.4074      2.00000
    311      -0.3873      2.00000
    312      -0.3705      2.00000
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    314      -0.3420      2.00000
    315      -0.3367      2.00000
    316      -0.3221      2.00000
    317      -0.3073      2.00000
    318      -0.2942      2.00000
    319      -0.2896      2.00000
    320      -0.2744      2.00000
    321      -0.2549      2.00000
    322      -0.2380      2.00000
    323      -0.2294      2.00000
    324      -0.2067      2.00000
    325      -0.1958      2.00000
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    335      -0.0184      2.00000
    336      -0.0008      2.00000
    337       0.0210      2.00000
    338       0.0310      2.00000
    339       0.0420      2.00000
    340       0.0760      2.00000
    341       0.1091      2.00000
    342       0.1244      2.00000
    343       0.1586      2.00000
    344       0.1686      2.00000
    345       0.1819      2.00000
    346       0.2011      2.00000
    347       0.2179      2.00000
    348       0.2371      2.00000
    349       0.2620      2.00000
    350       0.3044      2.00000
    351       0.3106      2.00000
    352       0.3501      2.00000
    353       0.3664      2.00000
    354       0.3923      2.00000
    355       0.4229      2.00000
    356       0.4493      2.00000
    357       0.4622      2.00000
    358       0.4960      2.00000
    359       0.5218      2.00000
    360       0.5341      2.00000
    361       0.5792      2.00000
    362       0.6201      2.00000
    363       0.6573      2.00000
    364       0.6840      2.00000
    365       0.6941      2.00000
    366       0.7190      2.00000
    367       0.7560      2.00000
    368       0.8237      2.00000
    369       0.8494      2.00000
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    372       0.9244      2.00000
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    375       1.0271      2.00000
    376       1.0399      2.00000
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    380       1.1244      2.00000
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    382       1.1474      2.00000
    383       1.1743      2.00000
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    386       1.2086      2.00000
    387       1.2283      2.00000
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    400       1.4284      2.00000
    401       1.4355      2.00000
    402       1.4438      2.00000
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    405       1.4842      2.00000
    406       1.4936      2.00000
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    411       1.5788      2.00000
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 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4695      2.00000
      2     -36.4692      2.00000
      3     -36.4691      2.00000
      4     -36.3281      2.00000
      5     -36.2342      2.00000
      6     -36.2209      2.00000
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    375       1.0271      2.00000
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    380       1.1244      2.00000
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    383       1.1743      2.00000
    384       1.1783      2.00000
    385       1.1957      2.00000
    386       1.2086      2.00000
    387       1.2283      2.00000
    388       1.2459      2.00000
    389       1.2503      2.00000
    390       1.2738      2.00000
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    392       1.3109      2.00000
    393       1.3221      2.00000
    394       1.3449      2.00000
    395       1.3469      2.00000
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    398       1.3909      2.00000
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    400       1.4284      2.00000
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    402       1.4438      2.00000
    403       1.4684      2.00000
    404       1.4740      2.00000
    405       1.4842      2.00000
    406       1.4936      2.00000
    407       1.5166      2.00000
    408       1.5368      2.00000
    409       1.5659      2.00000
    410       1.5753      2.00000
    411       1.5788      2.00000
    412       1.5847      2.00000
    413       1.6171      2.00000
    414       1.6324      2.00000
    415       1.6603      2.00000
    416       1.6670      2.00000
    417       1.6860      2.00000
    418       1.7128      2.00000
    419       1.7328      2.00000
    420       1.7550      2.00000
    421       1.7643      2.00000
    422       1.7888      2.00000
    423       1.8106      2.00000
    424       1.8513      2.00000
    425       1.9078      2.00000
    426       1.9381      2.00000
    427       1.9664      2.00000
    428       2.0226      2.00000
    429       6.0533      0.00000
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    434       8.0360      0.00000
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    443       8.5409      0.00000
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    445       8.6215      0.00000
    446       8.6298      0.00000
    447       8.6546      0.00000
    448       8.6631      0.00000
    449       8.6848      0.00000
    450       8.7036      0.00000
    451       8.7480      0.00000
    452       8.7942      0.00000
    453       8.7997      0.00000
    454       8.8288      0.00000
    455       8.8462      0.00000
    456       8.8563      0.00000
    457       8.8838      0.00000
    458       8.8875      0.00000
    459       8.9228      0.00000
    460       8.9300      0.00000
    461       8.9506      0.00000
    462       8.9701      0.00000
    463       8.9991      0.00000
    464       9.0217      0.00000
    465       9.0327      0.00000
    466       9.0501      0.00000
    467       9.0687      0.00000
    468       9.0888      0.00000
    469       9.1143      0.00000
    470       9.1297      0.00000
    471       9.1453      0.00000
    472       9.1648      0.00000
    473       9.1770      0.00000
    474       9.1913      0.00000
    475       9.2030      0.00000
    476       9.2250      0.00000
    477       9.2329      0.00000
    478       9.2475      0.00000
    479       9.2570      0.00000
    480       9.2775      0.00000
    481       9.2999      0.00000
    482       9.3090      0.00000
    483       9.3183      0.00000
    484       9.3216      0.00000
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    493       9.4773      0.00000
    494       9.4852      0.00000
    495       9.5035      0.00000
    496       9.5113      0.00000
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    498       9.5334      0.00000
    499       9.5479      0.00000
    500       9.5611      0.00000
    501       9.5733      0.00000
    502       9.5807      0.00000
    503       9.6007      0.00000
    504       9.6073      0.00000
    505       9.6231      0.00000
    506       9.6441      0.00000
    507       9.6582      0.00000
    508       9.6606      0.00000
    509       9.6732      0.00000
    510       9.6934      0.00000
    511       9.7024      0.00000
    512       9.7163      0.00000
    513       9.7564      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
 12.337 -15.023   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.023  18.314  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.514   0.026   0.020  10.235  -0.034  -0.026
 -0.065   0.083   0.026  -8.593  -0.053  -0.034  10.340   0.071
 -0.043   0.055   0.020  -0.053  -8.545  -0.026   0.071  10.276
 -0.029   0.037  10.235  -0.034  -0.026 -12.151   0.046   0.036
  0.082  -0.105  -0.034  10.340   0.071   0.046 -12.292  -0.095
  0.054  -0.069  -0.026   0.071  10.276   0.036  -0.095 -12.206
 total augmentation occupancy for first ion, spin component:           1
  2.918   0.521  -0.086   0.248   0.164  -0.037   0.109   0.072
  0.521   0.137  -0.081   0.232   0.153  -0.020   0.060   0.040
 -0.086  -0.081   2.210  -0.036  -0.043   0.262  -0.036  -0.030
  0.248   0.232  -0.036   2.377   0.111  -0.036   0.378   0.080
  0.164   0.153  -0.043   0.111   2.260  -0.030   0.080   0.305
 -0.037  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.080   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16672.57279-16672.58240-15204.82896    -0.00447     0.00045    -0.00005
  Hartree  5656.52352  5656.51537  6464.34408    -0.00377    -0.00002     0.00076
  E(xc)   -4016.87008 -4016.87023 -4011.90545    -0.00012    -0.00000     0.00000
  Local   -2114.51146 -2114.49634 -4327.91391     0.00561    -0.00039    -0.00081
  n-local -2153.37276 -2153.37216 -2169.08566     0.00132     0.00001    -0.00014
  augment  1156.16110  1156.16315  1158.57237     0.00098     0.00000     0.00001
  Kinetic 14973.65701 14973.65577 14919.81311    -0.00047    -0.00003     0.00006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -51.00567   -51.00703   -51.02464    -0.00092     0.00002    -0.00017
  in kB     -49.87707   -49.87840   -49.89562    -0.00090     0.00002    -0.00016
  external pressure =      -49.88 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 0.434E+01 0.108E+03   -.111E+03 0.504E+01 -.134E+03   0.175E+02 -.938E+01 0.267E+02   0.210E-03 -.680E-04 0.471E-04
   0.955E+02 0.730E+01 0.787E+02   -.113E+03 0.185E+01 -.106E+03   0.179E+02 -.916E+01 0.278E+02   0.105E-03 -.922E-04 0.313E-03
   0.137E+03 0.110E+02 0.124E+03   -.155E+03 -.127E+01 -.149E+03   0.178E+02 -.968E+01 0.251E+02   0.207E-03 -.534E-04 0.215E-03
   -.878E+02 0.146E+00 -.120E+03   0.104E+03 -.110E+02 0.147E+03   -.160E+02 0.109E+02 -.265E+02   -.111E-03 0.573E-04 0.820E-04
   -.152E+03 -.169E+02 -.767E+02   0.169E+03 0.670E+01 0.105E+03   -.169E+02 0.102E+02 -.283E+02   0.421E-04 0.527E-04 -.407E-04
   -.873E+02 -.160E+01 -.895E+02   0.104E+03 -.892E+01 0.117E+03   -.165E+02 0.105E+02 -.277E+02   -.219E-03 0.713E-04 -.335E-03
   -.505E+02 0.788E+02 0.108E+03   0.511E+02 -.986E+02 -.134E+03   -.642E+00 0.199E+02 0.267E+02   -.461E-04 0.217E-03 0.458E-04
   -.541E+02 0.791E+02 0.787E+02   0.551E+02 -.992E+02 -.106E+03   -.104E+01 0.201E+02 0.278E+02   0.270E-04 0.139E-03 0.313E-03
   -.779E+02 0.113E+03 0.124E+03   0.784E+02 -.133E+03 -.149E+03   -.524E+00 0.203E+02 0.251E+02   -.579E-04 0.206E-03 0.213E-03
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   0.281E+02 -.346E+02 0.219E+02   -.270E+02 0.350E+02 -.212E+02   -.110E+01 -.593E+00 -.798E+00   0.206E-05 0.317E-04 -.801E-04
   -.315E+02 0.292E+02 -.120E+02   0.304E+02 -.297E+02 0.118E+02   0.111E+01 0.515E+00 0.192E+00   0.618E-04 0.273E-04 0.283E-03
   -.116E+02 0.587E+02 -.258E+01   0.986E+01 -.600E+02 0.280E+01   0.158E+01 0.135E+01 -.239E+00   0.348E-04 -.877E-07 -.216E-04
   -.312E+02 0.295E+02 0.164E+02   0.301E+02 -.299E+02 -.160E+02   0.116E+01 0.476E+00 -.434E+00   0.878E-04 0.687E-04 -.257E-03
   0.137E-04 0.894E-04 -.788E+02   -.134E-04 -.903E-04 0.866E+02   -.200E-04 0.233E-04 -.784E+01   0.600E-07 0.176E-06 0.449E-04
   0.900E-04 -.170E-03 -.954E+02   -.871E-04 0.186E-03 0.103E+03   -.201E-05 -.169E-04 -.781E+01   -.621E-06 0.521E-06 -.208E-04
   -.106E-04 0.111E-03 -.730E+02   0.940E-05 -.119E-03 0.808E+02   -.841E-06 0.692E-05 -.786E+01   -.386E-07 -.103E-06 -.392E-04
   -.388E-05 -.115E-03 -.759E+02   0.117E-04 0.120E-03 0.837E+02   -.652E-05 -.655E-05 -.785E+01   0.450E-07 -.440E-07 0.308E-04
   -.784E-04 0.283E-04 -.681E+02   0.948E-04 -.364E-04 0.761E+02   -.168E-04 0.108E-04 -.789E+01   -.477E-07 -.171E-06 -.530E-04
 -----------------------------------------------------------------------------------------------
   -.194E-03 -.332E-03 -.124E+03   -.567E-12 0.911E-12 0.568E-12   0.181E-03 0.255E-03 0.124E+03   -.125E-04 0.134E-05 0.215E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83822      0.68090      0.42388         0.024879     -0.003059      0.027243
      2.82591      0.67356      7.35769         0.003968     -0.002703      0.000793
      2.84823      0.68273     14.22425         0.122095     -0.006378      0.100062
      1.86668      7.53827      6.38610        -0.041135      0.028218     -0.046062
      1.99066      7.57631     13.28118         0.202536      0.002635     -0.038333
      1.87558      7.55082     20.20264        -0.031490      0.005993     -0.056370
      7.54338      2.11752      0.42389        -0.009792      0.023069      0.027237
      7.55589      2.11053      7.35769         0.000366      0.004690      0.000643
      7.53679      2.12527     14.22426        -0.055535      0.108961      0.100118
     -2.68560      6.11986      6.38611        -0.003867     -0.049766     -0.046103
     -2.78053      6.20822     13.28118        -0.103517      0.174091     -0.038352
     -2.70092      6.12130     20.20264         0.010565     -0.030280     -0.056392
      3.94664      5.47399      0.42389        -0.015095     -0.020018      0.027249
      3.94644      5.48832      7.35769        -0.004240     -0.002019      0.000639
      3.94322      5.46441     14.22426        -0.066580     -0.102561      0.100077
      0.81893      2.88668      6.38610         0.044995      0.021516     -0.046050
      0.78987      2.76029     13.28118        -0.099040     -0.176728     -0.038338
      0.82534      2.87269     20.20264         0.020930      0.024269     -0.056358
      1.94133      7.59615      3.88359        -0.025469     -0.000312      0.045370
      2.05132      7.61688     10.80342         0.182512      0.010594      0.053855
      1.93401      7.58452     17.69907        -0.039467      0.018650      0.032538
      2.90450      0.72666      2.92747         0.023686     -0.010228     -0.030546
      2.90919      0.72227      9.86389         0.101476     -0.011565     -0.098421
      2.89320      0.71706     16.72905         0.035962     -0.013405     -0.013893
     -2.77306      6.15558      3.88359         0.013008     -0.021910      0.045400
     -2.84600      6.24048     10.80342        -0.100414      0.152745      0.053866
     -2.75932      6.15506     17.69908         0.003588     -0.043522      0.032560
      7.47060      2.15204      2.92748        -0.002991      0.025650     -0.030568
      7.47206      2.15830      9.86389        -0.040727      0.093660     -0.098495
      7.48457      2.14706     16.72905        -0.006368      0.037859     -0.013905
      0.83171      2.79309      3.88359         0.012452      0.022204      0.045342
      0.79467      2.68747     10.80342        -0.082083     -0.163361      0.053852
      0.82530      2.80525     17.69907         0.035900      0.024864      0.032573
      3.95313      5.39371      2.92748        -0.020715     -0.015402     -0.030556
      3.94698      5.39184      9.86389        -0.060755     -0.082088     -0.098485
      3.95046      5.40830     16.72905        -0.029584     -0.024437     -0.013884
     -0.84603      4.02946      1.67318        -0.035312     -0.036958      0.003421
     -0.84244      4.02811      8.60272        -0.007864     -0.010681      0.030951
     -0.84211      4.02995     15.47572        -0.014614     -0.020051     -0.035649
      5.62179      4.24356      5.13739         0.026076      0.031588      0.036315
      5.62379      4.25241     12.03974        -0.014309      0.020339     -0.005706
      5.62121      4.24324     18.94330         0.026796      0.036159     -0.029978
      1.70947      5.52499      1.67318         0.049678     -0.012103      0.003419
      1.70885      5.52878      8.60272         0.013138     -0.001452      0.030952
      1.70709      5.52814     15.47572         0.024646     -0.002622     -0.035645
      3.06623      2.74684      5.13739        -0.040360      0.006778      0.036312
      3.05757      2.74414     12.03974        -0.010493     -0.022590     -0.005670
      3.06680      2.74650     18.94329        -0.044724      0.005134     -0.029972
     -0.86345      6.99036      1.67318        -0.014357      0.049065      0.003417
     -0.86642      6.98793      8.60272        -0.005289      0.012101      0.030985
     -0.86499      6.98673     15.47572        -0.010052      0.022660     -0.035648
      5.64022      1.28201      5.13739         0.014319     -0.038343      0.036316
      5.64688      1.27586     12.03974         0.024772      0.002265     -0.005694
      5.64023      1.28268     18.94330         0.017928     -0.041303     -0.029978
      5.02761      1.02937      1.62947        -0.042152      0.000596      0.001071
      5.02284      1.03100      8.56289        -0.092135     -0.106809     -0.046046
      5.02986      1.02593     15.43191        -0.123001     -0.093561      0.059334
     -0.25306      7.24321      5.08841         0.052549      0.019828     -0.008056
     -0.13302      7.20630     11.99804         0.011945      0.041607      0.019017
     -0.25226      7.24440     18.90487         0.045887      0.001912      0.004175
      6.14688      3.83935      1.62947         0.020627     -0.036851      0.001076
      6.14787      3.83440      8.56290         0.138601     -0.026430     -0.046085
      6.14875      3.84302     15.43191         0.142545     -0.059767      0.059333
     -1.37020      4.43165      5.08840        -0.043460      0.035596     -0.008059
     -1.39825      4.55407     11.99803        -0.042007     -0.010441      0.019011
     -1.37163      4.43175     18.90487        -0.024647      0.038824      0.004179
      3.15374      3.40368      1.62947         0.021594      0.036222      0.001072
      3.15753      3.40700      8.56290        -0.046397      0.133241     -0.046085
      3.14963      3.40346     15.43191        -0.019508      0.153312      0.059330
      1.62325      4.86996      5.08840        -0.009103     -0.055384     -0.008061
      1.53126      4.78446     11.99804         0.030059     -0.031165      0.019001
      1.62388      4.86868     18.90487        -0.021288     -0.040705      0.004173
      0.00000     -0.00000      1.90161        -0.000000      0.000003      0.002322
     -4.77608      8.27241     15.74115         0.000003      0.000002      0.026785
     -0.00000      0.00000      5.36007        -0.000006     -0.000000      0.047603
      0.00000     -0.00000      8.79580        -0.000006     -0.000001     -0.002936
     -0.00000      0.00000     19.17782         0.000001     -0.000001     -0.034193
      1.19551      2.07241      1.65398        -0.003597     -0.007467     -0.003331
      1.19213      2.07110      8.52513        -0.001672     -0.014665     -0.017466
      1.18697      2.05290     15.51606         0.000643     -0.025239      0.011978
      3.58258      6.20127      5.09254        -0.003322     -0.005735     -0.021514
      3.45928      5.94434     12.03655         0.073897      0.068674     -0.013671
      3.57970      6.19950     18.94969         0.007217      0.007606      0.021271
      7.15965     -0.00086      1.65398         0.008277      0.000613     -0.003332
      7.16247     -0.00314      8.52513         0.013543      0.005867     -0.017441
      7.18081      0.00150     15.51606         0.021537      0.013168      0.011974
      2.39041      0.00197      5.09253         0.006628     -0.000005     -0.021496
      2.67456      0.02366     12.03655        -0.096422      0.029661     -0.013653
      2.39338      0.00036     18.94969        -0.010192      0.002449      0.021270
     -3.57908      6.20086      1.65398        -0.004674      0.006861     -0.003330
     -3.57852      6.20445      8.52513        -0.011842      0.008791     -0.017452
     -3.59170      6.21802     15.51606        -0.022179      0.012070      0.011980
     -1.19691      2.06917      5.09254        -0.003300      0.005742     -0.021510
     -1.35777      2.30441     12.03655         0.022528     -0.098342     -0.013672
     -1.19700      2.07255     18.94969         0.002981     -0.010051      0.021271
     -0.00000      5.51494      6.81763         0.000002      0.000000     -0.027834
     -0.00000      5.51494     13.80851         0.000000      0.000003     -0.028157
     -0.00000      5.51494     20.67834         0.000002      0.000004      0.025672
      4.77608      2.75747      6.81084        -0.000016     -0.000006     -0.049977
      4.77608      2.75747     13.77408        -0.000009     -0.000000      0.058142
      4.77608      2.75747     20.65813        -0.000002     -0.000001     -0.001275
      4.77608      2.75747      3.38051        -0.000003      0.000001      0.001663
      4.77608      2.75747     10.26653        -0.000003      0.000013     -0.037859
      4.77608      2.75747     17.23412        -0.000003     -0.000001      0.031888
      0.00000      5.51494      3.36330         0.000001      0.000005     -0.041167
      0.00000      5.51494     10.24255         0.000001      0.000002     -0.006916
      0.00000      5.51494     17.21858         0.000002     -0.000001      0.049234
      3.67265      0.25046      1.66349         0.001822     -0.030882      0.000073
      3.66693      0.24599      8.58559         0.129572      0.119938      0.060269
      3.67206      0.24609     15.47794         0.131845      0.121057     -0.040709
      1.10249      8.02211      5.11820         0.005698     -0.007783      0.020760
      1.20044      8.03400     12.03105         0.031395     -0.116924     -0.015949
      1.10338      8.02227     18.94260         0.019047      0.007354     -0.008890
      7.49893      3.05537      1.66349         0.025795      0.017037      0.000090
      7.50566      3.05266      8.58559        -0.168673      0.052426      0.060516
      7.50301      3.05706     15.47794        -0.170748      0.053626     -0.040741
     -2.72252      5.21615      5.11820         0.003863      0.008847      0.020773
     -2.78179      5.29503     12.03105         0.085536      0.085631     -0.015939
     -2.72310      5.21683     18.94260        -0.015871      0.012836     -0.008900
      3.15666      4.96657      1.66349        -0.027651      0.013862      0.000075
      3.15565      4.97375      8.58559         0.038960     -0.172299      0.060523
      3.15316      4.96926     15.47794         0.038931     -0.174709     -0.040744
      1.62003      3.30657      5.11820        -0.009573     -0.001081      0.020781
      1.58135      3.21580     12.03105        -0.116899      0.031259     -0.015934
      1.61972      3.30572     18.94260        -0.003185     -0.020173     -0.008935
     -0.00000      0.00000      6.33868        -0.000019      0.000023     -0.029685
      0.00000     -0.00000      9.77214         0.000001     -0.000000     -0.083904
     -0.00000      0.00000     20.15643        -0.000002      0.000000      0.012912
     -4.77608      8.27241      2.88012         0.000002     -0.000001     -0.009160
     -4.77607      8.27241     16.71892        -0.000000      0.000003      0.103013
 -----------------------------------------------------------------------------------
    total drift:                               -0.000025     -0.000076     -0.005201


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.73580291 eV

  energy  without entropy=     -926.73580291  energy(sigma->0) =     -926.73580291
 
 d Force = 0.4674427E-01[ 0.308E-01, 0.627E-01]  d Energy = 0.4691461E-01-0.170E-03
 d Force =-0.2288221E+01[-0.229E+01,-0.229E+01]  d Ewald  =-0.2288027E+01-0.195E-03


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.046915  1 .order   -0.046744   -0.062703   -0.030785
  (g-gl).g = 0.489E-01      g.g   = 0.487E-01  gl.gl    = 0.535E-01
 g(Force)  = 0.487E-01   g(Stress)= 0.000E+00 ortho     = 0.686E-04
 gamma     =   0.91387
 trial     =   1.28483
 opt step  =   2.45268  (harmonic =   2.52407) maximal distance =0.03842578
 next E    =  -926.749922   (d E  =  -0.06103)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60891.36 KBytes
  max/ min on nodes  :       5702.13       4747.90

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   16.61: real time   16.70


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.46
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.3246819E-01  (-0.2253293E+01)
 number of electron     855.9999937 magnetization 
 augmentation part      122.1681053 magnetization 

 Broyden mixing:
  rms(total) = 0.10823E+00    rms(broyden)= 0.10781E+00
  rms(prec ) = 0.11022E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48547.45136957
  -Hartree energ DENC   =    -17776.43370263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.07985987
  PAW double counting   =    100939.78306555  -100933.73712272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.86831849
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.70333444 eV

  energy without entropy =     -926.70333444  energy(sigma->0) =     -926.70333444


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




----------------------------------------- Iteration   15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.11

 eigenvalue-minimisations  :  4106
 total energy-change (2. order) :-0.5386268E-01  (-0.6198055E-01)
 number of electron     855.9999937 magnetization 
 augmentation part      122.1665896 magnetization 

 Broyden mixing:
  rms(total) = 0.42447E-01    rms(broyden)= 0.42282E-01
  rms(prec ) = 0.44892E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9543
  0.9543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48547.45136957
  -Hartree energ DENC   =    -17777.26337371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.15202383
  PAW double counting   =    101094.41269030  -101088.40372412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.12769739
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.75719711 eV

  energy without entropy =     -926.75719711  energy(sigma->0) =     -926.75719711


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




----------------------------------------- Iteration   15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.30: real time    1.31

 eigenvalue-minimisations  :  5129
 total energy-change (2. order) : 0.5200288E-02  (-0.1725533E-02)
 number of electron     855.9999937 magnetization 
 augmentation part      122.1665692 magnetization 

 Broyden mixing:
  rms(total) = 0.27041E-01    rms(broyden)= 0.27018E-01
  rms(prec ) = 0.28679E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6271
  1.0435  2.2106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48547.45136957
  -Hartree energ DENC   =    -17777.55705037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.17652887
  PAW double counting   =    101118.98228378  -101113.00863839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8022.81800471
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.75199682 eV

  energy without entropy =     -926.75199682  energy(sigma->0) =     -926.75199682


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




----------------------------------------- Iteration   15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.17: real time    1.18

 eigenvalue-minimisations  :  4391
 total energy-change (2. order) : 0.1049697E-02  (-0.1389226E-02)
 number of electron     855.9999937 magnetization 
 augmentation part      122.1685441 magnetization 

 Broyden mixing:
  rms(total) = 0.10272E-01    rms(broyden)= 0.10258E-01
  rms(prec ) = 0.10916E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3305
  2.1054  0.9431  0.9431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48547.45136957
  -Hartree energ DENC   =    -17777.55486215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.18607399
  PAW double counting   =    101154.15836709  -101148.23317348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8022.78023656
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.75094713 eV

  energy without entropy =     -926.75094713  energy(sigma->0) =     -926.75094713


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




----------------------------------------- Iteration   15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.07: real time    1.07
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.47: real time    1.48

 eigenvalue-minimisations  :  6193
 total energy-change (2. order) : 0.3391272E-03  (-0.9586372E-04)
 number of electron     855.9999937 magnetization 
 augmentation part      122.1675317 magnetization 

 Broyden mixing:
  rms(total) = 0.50888E-02    rms(broyden)= 0.50874E-02
  rms(prec ) = 0.53727E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4204
  2.3329  1.2188  1.2188  0.9110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48547.45136957
  -Hartree energ DENC   =    -17777.49357160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.18422737
  PAW double counting   =    101157.68567656  -101151.76107782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8022.83874650
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.75060800 eV

  energy without entropy =     -926.75060800  energy(sigma->0) =     -926.75060800


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




----------------------------------------- Iteration   15(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.09: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.50: real time    1.50

 eigenvalue-minimisations  :  6215
 total energy-change (2. order) :-0.1626890E-04  (-0.6021587E-04)
 number of electron     855.9999937 magnetization 
 augmentation part      122.1666054 magnetization 

 Broyden mixing:
  rms(total) = 0.24020E-02    rms(broyden)= 0.23987E-02
  rms(prec ) = 0.26117E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4132
  2.3961  1.0480  1.0480  1.2870  1.2870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48547.45136957
  -Hartree energ DENC   =    -17777.41959486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.18288264
  PAW double counting   =    101165.37894293  -101159.45241929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8022.91331968
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.75062427 eV

  energy without entropy =     -926.75062427  energy(sigma->0) =     -926.75062427


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




----------------------------------------- Iteration   15(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.07: real time    1.08
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.48: real time    1.48

 eigenvalue-minimisations  :  6196
 total energy-change (2. order) :-0.1734705E-05  (-0.2183443E-04)
 number of electron     855.9999937 magnetization 
 augmentation part      122.1665504 magnetization 

 Broyden mixing:
  rms(total) = 0.15595E-02    rms(broyden)= 0.15585E-02
  rms(prec ) = 0.16786E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4268
  2.6549  1.8481  1.0232  1.0232  1.0058  1.0058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48547.45136957
  -Hartree energ DENC   =    -17777.37555630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.18098449
  PAW double counting   =    101165.42641332  -101159.50008274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8022.95526877
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.75062600 eV

  energy without entropy =     -926.75062600  energy(sigma->0) =     -926.75062600


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




----------------------------------------- Iteration   15(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.05: real time    1.05
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.45: real time    1.46

 eigenvalue-minimisations  :  5844
 total energy-change (2. order) :-0.9898067E-06  (-0.5794669E-05)
 number of electron     855.9999937 magnetization 
 augmentation part      122.1663511 magnetization 

 Broyden mixing:
  rms(total) = 0.42249E-03    rms(broyden)= 0.42213E-03
  rms(prec ) = 0.46910E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4414
  2.7358  1.7769  1.5631  1.0015  1.0015  1.0977  0.9130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48547.45136957
  -Hartree energ DENC   =    -17777.34048908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.18009566
  PAW double counting   =    101166.52849502  -101160.59946247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8022.99215011
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.75062699 eV

  energy without entropy =     -926.75062699  energy(sigma->0) =     -926.75062699


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




----------------------------------------- Iteration   15(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.17: real time    1.18

 eigenvalue-minimisations  :  4087
 total energy-change (2. order) :-0.2086919E-05  (-0.2109357E-05)
 number of electron     855.9999937 magnetization 
 augmentation part      122.1663943 magnetization 

 Broyden mixing:
  rms(total) = 0.22745E-03    rms(broyden)= 0.22714E-03
  rms(prec ) = 0.25424E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5383
  3.2669  2.0930  2.0930  1.0037  1.0037  1.0294  0.9085  0.9085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48547.45136957
  -Hartree energ DENC   =    -17777.33628760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.18020384
  PAW double counting   =    101166.26362541  -101160.33398918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8022.99706553
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.75062908 eV

  energy without entropy =     -926.75062908  energy(sigma->0) =     -926.75062908


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




----------------------------------------- Iteration   15(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.10

 eigenvalue-minimisations  :  3601
 total energy-change (2. order) :-0.1121225E-05  (-0.8207315E-06)
 number of electron     855.9999937 magnetization 
 augmentation part      122.1662805 magnetization 

 Broyden mixing:
  rms(total) = 0.88508E-04    rms(broyden)= 0.88345E-04
  rms(prec ) = 0.96565E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4848
  3.3978  2.2729  1.8867  0.9893  0.9893  1.0451  1.0451  0.8687  0.8687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48547.45136957
  -Hartree energ DENC   =    -17777.33371836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.18043844
  PAW double counting   =    101165.94492856  -101160.01463384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.00052899
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.75063020 eV

  energy without entropy =     -926.75063020  energy(sigma->0) =     -926.75063020


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




----------------------------------------- Iteration   15(  11)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.61: real time    0.62
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.97

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) :-0.2566230E-06  (-0.3873514E-06)
 number of electron     855.9999937 magnetization 
 augmentation part      122.1662805 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48547.45136957
  -Hartree energ DENC   =    -17777.32840551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.18016197
  PAW double counting   =    101165.94198077  -101160.01161487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.00563681
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.75063046 eV

  energy without entropy =     -926.75063046  energy(sigma->0) =     -926.75063046


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




 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 -71.2356       2 -71.5969       3 -71.7005       4 -71.3707       5 -71.9315
       6 -71.2574       7 -71.2356       8 -71.5970       9 -71.7005      10 -71.3707
      11 -71.9315      12 -71.2574      13 -71.2356      14 -71.5970      15 -71.7004
      16 -71.3707      17 -71.9314      18 -71.2574      19 -71.3093      20 -71.9557
      21 -71.3596      22 -71.2159      23 -71.6887      24 -71.5356      25 -71.3093
      26 -71.9557      27 -71.3596      28 -71.2158      29 -71.6887      30 -71.5356
      31 -71.3093      32 -71.9557      33 -71.3596      34 -71.2158      35 -71.6887
      36 -71.5356      37 -71.4276      38 -71.8853      39 -71.8639      40 -71.5680
      41 -72.2740      42 -71.5438      43 -71.4276      44 -71.8853      45 -71.8639
      46 -71.5680      47 -72.2740      48 -71.5437      49 -71.4276      50 -71.8853
      51 -71.8639      52 -71.5680      53 -72.2740      54 -71.5437      55 -71.4271
      56 -71.8327      57 -71.7915      58 -71.5444      59 -72.3455      60 -71.5205
      61 -71.4271      62 -71.8327      63 -71.7916      64 -71.5444      65 -72.3455
      66 -71.5205      67 -71.4271      68 -71.8327      69 -71.7915      70 -71.5444
      71 -72.3455      72 -71.5205      73 -70.8965      74 -71.1505      75 -71.0483
      76 -71.3929      77 -70.9726      78 -44.3093      79 -44.6877      80 -44.6145
      81 -44.4524      82 -45.3478      83 -44.4178      84 -44.3093      85 -44.6877
      86 -44.6145      87 -44.4524      88 -45.3478      89 -44.4178      90 -44.3093
      91 -44.6877      92 -44.6145      93 -44.4524      94 -45.3478      95 -44.4178
      96 -44.8834      97 -45.2349      98 -44.6651      99 -44.8355     100 -45.0839
     101 -44.5835     102 -44.6823     103 -45.1671     104 -44.9082     105 -44.5820
     106 -45.1125     107 -44.7810     108 -86.2637     109 -86.6854     110 -86.6566
     111 -86.3847     112 -87.0466     113 -86.3572     114 -86.2637     115 -86.6854
     116 -86.6566     117 -86.3847     118 -87.0466     119 -86.3572     120 -86.2637
     121 -86.6854     122 -86.6566     123 -86.3847     124 -87.0465     125 -86.3572
     126 -35.7642     127 -36.2287     128 -35.6848     129 -35.6175     130 -35.8887
 
 
 
 E-fermi :   2.3159     XC(G=0):  -9.9336     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4852      2.00000
      2     -36.4846      2.00000
      3     -36.4846      2.00000
      4     -36.3529      2.00000
      5     -36.2819      2.00000
      6     -36.2418      2.00000
      7     -36.2064      2.00000
      8     -36.0159      2.00000
      9     -35.9921      2.00000
     10     -35.9538      2.00000
     11     -35.8990      2.00000
     12     -35.8152      2.00000
     13     -35.8124      2.00000
     14     -35.8124      2.00000
     15     -35.7913      2.00000
     16     -35.7749      2.00000
     17     -35.7428      2.00000
     18     -35.7395      2.00000
     19     -35.7395      2.00000
     20     -35.7014      2.00000
     21     -35.7008      2.00000
     22     -35.5769      2.00000
     23     -35.5741      2.00000
     24     -35.5741      2.00000
     25     -35.5428      2.00000
     26     -35.5401      2.00000
     27     -35.5401      2.00000
     28     -35.4351      2.00000
     29     -35.4324      2.00000
     30     -35.4324      2.00000
     31     -18.7734      2.00000
     32     -18.7462      2.00000
     33     -18.7462      2.00000
     34     -18.4249      2.00000
     35     -18.3822      2.00000
     36     -18.3822      2.00000
     37     -18.3682      2.00000
     38     -18.3062      2.00000
     39     -18.3062      2.00000
     40     -18.1098      2.00000
     41     -18.0821      2.00000
     42     -18.0532      2.00000
     43     -18.0532      2.00000
     44     -18.0236      2.00000
     45     -18.0236      2.00000
     46     -17.9606      2.00000
     47     -17.8816      2.00000
     48     -17.8816      2.00000
     49     -17.8478      2.00000
     50     -17.8028      2.00000
     51     -17.8028      2.00000
     52     -17.7800      2.00000
     53     -17.6382      2.00000
     54     -17.5971      2.00000
     55     -17.5704      2.00000
     56     -17.5704      2.00000
     57     -17.5386      2.00000
     58     -17.5026      2.00000
     59     -17.5026      2.00000
     60     -17.4557      2.00000
     61     -17.4557      2.00000
     62     -17.4196      2.00000
     63     -17.4196      2.00000
     64     -17.3317      2.00000
     65     -17.2954      2.00000
     66     -17.2848      2.00000
     67     -17.2848      2.00000
     68     -17.2541      2.00000
     69     -17.2541      2.00000
     70     -17.2484      2.00000
     71     -17.2192      2.00000
     72     -17.1942      2.00000
     73     -17.1418      2.00000
     74     -17.1269      2.00000
     75     -17.1269      2.00000
     76     -17.1184      2.00000
     77     -17.1184      2.00000
     78     -17.1122      2.00000
     79     -17.0871      2.00000
     80     -17.0535      2.00000
     81     -17.0534      2.00000
     82     -17.0431      2.00000
     83     -17.0162      2.00000
     84     -17.0162      2.00000
     85     -16.9995      2.00000
     86     -16.9994      2.00000
     87     -16.9915      2.00000
     88     -16.9767      2.00000
     89     -16.9767      2.00000
     90     -16.9488      2.00000
     91     -16.9430      2.00000
     92     -16.9430      2.00000
     93     -16.9243      2.00000
     94     -16.9094      2.00000
     95     -16.8981      2.00000
     96     -16.8981      2.00000
     97     -16.8785      2.00000
     98     -16.8785      2.00000
     99     -16.8720      2.00000
    100     -16.8643      2.00000
    101     -16.8597      2.00000
    102     -16.8597      2.00000
    103     -16.8112      2.00000
    104     -16.8112      2.00000
    105     -16.7981      2.00000
    106     -16.7948      2.00000
    107     -16.7948      2.00000
    108     -16.7844      2.00000
    109     -16.7653      2.00000
    110     -16.7653      2.00000
    111     -16.7650      2.00000
    112     -16.7251      2.00000
    113     -16.7242      2.00000
    114     -16.7242      2.00000
    115     -16.7115      2.00000
    116     -16.7049      2.00000
    117     -16.7049      2.00000
    118     -16.6961      2.00000
    119     -16.6961      2.00000
    120     -16.6715      2.00000
    121     -16.6715      2.00000
    122     -16.6258      2.00000
    123     -16.6258      2.00000
    124     -16.6140      2.00000
    125     -16.5947      2.00000
    126     -16.5756      2.00000
    127     -16.5709      2.00000
    128     -16.5709      2.00000
    129     -16.5599      2.00000
    130     -16.5599      2.00000
    131     -16.4939      2.00000
    132     -16.4939      2.00000
    133     -16.4623      2.00000
    134     -16.4548      2.00000
    135     -16.4548      2.00000
    136     -16.4098      2.00000
    137     -16.3502      2.00000
    138     -16.3502      2.00000
    139     -15.8965      2.00000
    140     -15.8965      2.00000
    141     -15.8830      2.00000
    142     -15.7256      2.00000
    143     -15.7256      2.00000
    144     -15.7004      2.00000
    145     -15.5406      2.00000
    146     -15.5396      2.00000
    147     -15.5396      2.00000
    148     -15.4754      2.00000
    149     -15.4718      2.00000
    150     -15.4718      2.00000
    151     -15.4530      2.00000
    152     -15.4530      2.00000
    153     -15.4266      2.00000
    154     -15.3490      2.00000
    155     -15.3383      2.00000
    156     -15.3383      2.00000
    157     -15.2874      2.00000
    158     -15.2811      2.00000
    159     -15.2810      2.00000
    160     -15.2426      2.00000
    161     -15.2403      2.00000
    162     -15.2403      2.00000
    163     -15.2214      2.00000
    164     -15.1909      2.00000
    165     -15.1909      2.00000
    166     -15.1851      2.00000
    167     -15.1720      2.00000
    168     -15.1720      2.00000
    169     -15.1282      2.00000
    170     -15.1282      2.00000
    171     -15.1038      2.00000
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    422       1.8048      2.00000
    423       1.8273      2.00000
    424       1.8684      2.00000
    425       1.9256      2.00000
    426       1.9540      2.00000
    427       1.9843      2.00000
    428       2.0415      2.00000
    429       6.1136      0.00000
    430       7.6671      0.00000
    431       7.8293      0.00000
    432       7.8962      0.00000
    433       7.9132      0.00000
    434       8.0180      0.00000
    435       8.1749      0.00000
    436       8.1968      0.00000
    437       8.2580      0.00000
    438       8.3130      0.00000
    439       8.3757      0.00000
    440       8.4059      0.00000
    441       8.4940      0.00000
    442       8.4958      0.00000
    443       8.5381      0.00000
    444       8.5552      0.00000
    445       8.6090      0.00000
    446       8.6186      0.00000
    447       8.6410      0.00000
    448       8.6474      0.00000
    449       8.6788      0.00000
    450       8.6971      0.00000
    451       8.7369      0.00000
    452       8.7843      0.00000
    453       8.7967      0.00000
    454       8.8232      0.00000
    455       8.8404      0.00000
    456       8.8520      0.00000
    457       8.8741      0.00000
    458       8.8814      0.00000
    459       8.9054      0.00000
    460       8.9169      0.00000
    461       8.9458      0.00000
    462       8.9614      0.00000
    463       8.9922      0.00000
    464       9.0075      0.00000
    465       9.0275      0.00000
    466       9.0451      0.00000
    467       9.0610      0.00000
    468       9.0820      0.00000
    469       9.1076      0.00000
    470       9.1152      0.00000
    471       9.1383      0.00000
    472       9.1635      0.00000
    473       9.1699      0.00000
    474       9.1865      0.00000
    475       9.2024      0.00000
    476       9.2218      0.00000
    477       9.2275      0.00000
    478       9.2334      0.00000
    479       9.2540      0.00000
    480       9.2709      0.00000
    481       9.2953      0.00000
    482       9.3055      0.00000
    483       9.3158      0.00000
    484       9.3217      0.00000
    485       9.3537      0.00000
    486       9.3624      0.00000
    487       9.3715      0.00000
    488       9.3844      0.00000
    489       9.3929      0.00000
    490       9.4262      0.00000
    491       9.4356      0.00000
    492       9.4379      0.00000
    493       9.4802      0.00000
    494       9.4868      0.00000
    495       9.5017      0.00000
    496       9.5097      0.00000
    497       9.5145      0.00000
    498       9.5354      0.00000
    499       9.5519      0.00000
    500       9.5619      0.00000
    501       9.5742      0.00000
    502       9.5817      0.00000
    503       9.6002      0.00000
    504       9.6112      0.00000
    505       9.6207      0.00000
    506       9.6437      0.00000
    507       9.6556      0.00000
    508       9.6681      0.00000
    509       9.6767      0.00000
    510       9.6942      0.00000
    511       9.7092      0.00000
    512       9.7190      0.00000
    513       9.7492      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
 12.334 -15.019   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.019  18.309  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.510   0.026   0.020  10.229  -0.034  -0.026
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.043   0.055   0.020  -0.053  -8.541  -0.026   0.071  10.270
 -0.029   0.037  10.229  -0.034  -0.026 -12.143   0.046   0.035
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.285  -0.095
  0.054  -0.069  -0.026   0.071  10.270   0.035  -0.095 -12.198
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.086   0.249   0.164  -0.037   0.109   0.072
  0.522   0.137  -0.081   0.233   0.153  -0.020   0.061   0.040
 -0.086  -0.081   2.210  -0.037  -0.043   0.262  -0.036  -0.030
  0.249   0.233  -0.037   2.378   0.112  -0.036   0.379   0.080
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.109   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.080   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16665.18560-16665.19291-15217.52985    -0.00153     0.00141    -0.00175
  Hartree  5659.56130  5659.55315  6458.21061    -0.00312     0.00015     0.00050
  E(xc)   -4017.13041 -4017.13056 -4012.15550    -0.00013    -0.00000     0.00001
  Local   -2124.60617 -2124.59306 -4310.37336     0.00227    -0.00143     0.00100
  n-local -2152.81560 -2152.81469 -2169.40727     0.00156     0.00009    -0.00023
  augment  1156.25216  1156.25421  1158.75216     0.00096     0.00000     0.00001
  Kinetic 14974.23892 14974.23748 14922.07194    -0.00070    -0.00009     0.00017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.70560   -49.70659   -50.45147    -0.00068     0.00013    -0.00029
  in kB     -48.60577   -48.60674   -49.33514    -0.00067     0.00013    -0.00028
  external pressure =      -48.85 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 0.417E+01 0.108E+03   -.111E+03 0.517E+01 -.134E+03   0.175E+02 -.932E+01 0.267E+02   0.206E-03 -.582E-04 0.468E-04
   0.953E+02 0.716E+01 0.790E+02   -.113E+03 0.199E+01 -.107E+03   0.181E+02 -.914E+01 0.277E+02   0.100E-03 -.976E-04 0.291E-03
   0.136E+03 0.110E+02 0.124E+03   -.154E+03 -.122E+01 -.149E+03   0.178E+02 -.973E+01 0.251E+02   0.196E-03 -.454E-04 0.168E-03
   -.876E+02 0.368E+00 -.121E+03   0.104E+03 -.113E+02 0.148E+03   -.160E+02 0.109E+02 -.266E+02   -.102E-03 0.488E-04 0.796E-04
   -.153E+03 -.168E+02 -.766E+02   0.170E+03 0.684E+01 0.105E+03   -.173E+02 0.996E+01 -.281E+02   0.436E-04 0.518E-04 -.516E-04
   -.873E+02 -.148E+01 -.891E+02   0.104E+03 -.902E+01 0.117E+03   -.165E+02 0.105E+02 -.277E+02   -.219E-03 0.701E-04 -.326E-03
   -.504E+02 0.789E+02 0.108E+03   0.511E+02 -.988E+02 -.134E+03   -.680E+00 0.198E+02 0.267E+02   -.513E-04 0.208E-03 0.469E-04
   -.539E+02 0.790E+02 0.790E+02   0.550E+02 -.992E+02 -.107E+03   -.113E+01 0.202E+02 0.277E+02   0.359E-04 0.135E-03 0.292E-03
   -.776E+02 0.113E+03 0.124E+03   0.781E+02 -.133E+03 -.149E+03   -.475E+00 0.203E+02 0.251E+02   -.576E-04 0.195E-03 0.164E-03
   0.435E+02 -.760E+02 -.121E+03   -.420E+02 0.953E+02 0.148E+03   -.144E+01 -.193E+02 -.266E+02   0.905E-05 -.114E-03 0.804E-04
   0.909E+02 -.124E+03 -.766E+02   -.910E+02 0.144E+03 0.105E+03   0.472E-01 -.200E+02 -.281E+02   -.620E-04 0.339E-05 -.437E-04
   0.449E+02 -.748E+02 -.891E+02   -.440E+02 0.943E+02 0.117E+03   -.868E+00 -.195E+02 -.277E+02   0.492E-04 -.227E-03 -.327E-03
   -.432E+02 -.831E+02 0.108E+03   0.600E+02 0.936E+02 -.134E+03   -.168E+02 -.105E+02 0.267E+02   -.154E-03 -.149E-03 0.460E-04
   -.415E+02 -.861E+02 0.790E+02   0.584E+02 0.972E+02 -.107E+03   -.170E+02 -.111E+02 0.277E+02   -.134E-03 -.380E-04 0.293E-03
   -.586E+02 -.124E+03 0.124E+03   0.759E+02 0.134E+03 -.149E+03   -.173E+02 -.106E+02 0.251E+02   -.141E-03 -.152E-03 0.168E-03
   0.441E+02 0.757E+02 -.121E+03   -.615E+02 -.841E+02 0.148E+03   0.174E+02 0.840E+01 -.266E+02   0.943E-04 0.644E-04 0.813E-04
   0.618E+02 0.141E+03 -.766E+02   -.791E+02 -.151E+03 0.105E+03   0.173E+02 0.100E+02 -.281E+02   0.158E-04 -.497E-04 -.492E-04
   0.424E+02 0.763E+02 -.891E+02   -.597E+02 -.853E+02 0.117E+03   0.173E+02 0.901E+01 -.277E+02   0.170E-03 0.156E-03 -.325E-03
   -.935E+02 -.556E+01 0.911E+02   0.111E+03 -.365E+01 -.118E+03   -.177E+02 0.921E+01 0.272E+02   -.219E-03 0.738E-04 0.364E-03
   -.152E+03 -.175E+02 0.648E+02   0.170E+03 0.863E+01 -.922E+02   -.185E+02 0.885E+01 0.274E+02   0.100E-03 0.565E-04 0.305E-05
   -.941E+02 -.381E+01 0.124E+03   0.111E+03 -.578E+01 -.150E+03   -.172E+02 0.958E+01 0.263E+02   -.162E-03 0.472E-04 -.468E-04
   0.872E+02 0.817E-01 -.106E+03   -.103E+03 0.106E+02 0.133E+03   0.163E+02 -.106E+02 -.272E+02   0.181E-03 -.568E-04 -.747E-06
   0.120E+03 0.557E+01 -.126E+03   -.137E+03 0.524E+01 0.152E+03   0.167E+02 -.108E+02 -.258E+02   0.845E-04 -.523E-04 -.178E-03
   0.905E+02 0.321E+01 -.768E+02   -.107E+03 0.724E+01 0.105E+03   0.170E+02 -.105E+02 -.282E+02   0.174E-03 -.128E-03 -.325E-03
   0.516E+02 -.782E+02 0.911E+02   -.524E+02 0.981E+02 -.118E+03   0.887E+00 -.200E+02 0.272E+02   0.462E-04 -.226E-03 0.365E-03
   0.909E+02 -.122E+03 0.648E+02   -.925E+02 0.143E+03 -.922E+02   0.158E+01 -.204E+02 0.274E+02   -.958E-04 0.697E-04 -.211E-06
   0.503E+02 -.796E+02 0.124E+03   -.506E+02 0.993E+02 -.150E+03   0.299E+00 -.197E+02 0.263E+02   0.390E-04 -.165E-03 -.474E-04
   -.437E+02 0.755E+02 -.106E+03   0.426E+02 -.949E+02 0.133E+03   0.107E+01 0.194E+02 -.272E+02   -.412E-04 0.186E-03 -.242E-05
   -.650E+02 0.101E+03 -.126E+03   0.640E+02 -.121E+03 0.152E+03   0.101E+01 0.199E+02 -.258E+02   0.365E-05 0.950E-04 -.171E-03
   -.480E+02 0.767E+02 -.768E+02   0.474E+02 -.966E+02 0.105E+03   0.590E+00 0.199E+02 -.282E+02   0.272E-04 0.217E-03 -.327E-03
   0.419E+02 0.837E+02 0.911E+02   -.588E+02 -.945E+02 -.118E+03   0.168E+02 0.107E+02 0.272E+02   0.171E-03 0.152E-03 0.363E-03
   0.606E+02 0.140E+03 0.648E+02   -.776E+02 -.152E+03 -.922E+02   0.169E+02 0.116E+02 0.274E+02   -.111E-04 -.118E-03 -.204E-05
   0.437E+02 0.834E+02 0.124E+03   -.606E+02 -.935E+02 -.150E+03   0.169E+02 0.101E+02 0.263E+02   0.122E-03 0.116E-03 -.486E-04
   -.435E+02 -.756E+02 -.106E+03   0.609E+02 0.843E+02 0.133E+03   -.173E+02 -.878E+01 -.272E+02   -.140E-03 -.129E-03 -.119E-05
   -.554E+02 -.107E+03 -.126E+03   0.730E+02 0.116E+03 0.152E+03   -.177E+02 -.907E+01 -.258E+02   -.831E-04 -.441E-04 -.176E-03
   -.425E+02 -.800E+02 -.768E+02   0.600E+02 0.894E+02 0.105E+03   -.175E+02 -.945E+01 -.282E+02   -.200E-03 -.883E-04 -.329E-03
   -.632E+02 -.244E+02 0.124E+01   0.889E+02 0.436E+02 -.117E+01   -.257E+02 -.192E+02 -.675E-01   -.109E-03 -.260E-05 0.147E-04
   -.651E+02 -.220E+02 -.238E+02   0.910E+02 0.413E+02 0.234E+02   -.259E+02 -.193E+02 0.416E+00   -.210E-03 -.226E-03 -.678E-05
   -.656E+02 -.195E+02 0.236E+02   0.915E+02 0.387E+02 -.230E+02   -.259E+02 -.192E+02 -.573E+00   -.306E-03 -.249E-03 -.198E-04
   0.645E+02 0.256E+02 -.160E+02   -.903E+02 -.449E+02 0.160E+02   0.258E+02 0.193E+02 0.575E-01   0.175E-03 0.103E-03 0.220E-03
   0.600E+02 0.103E+02 -.324E+01   -.845E+02 -.317E+02 0.330E+01   0.245E+02 0.214E+02 -.690E-01   -.180E-03 0.192E-04 -.132E-04
   0.642E+02 0.249E+02 0.181E+02   -.899E+02 -.442E+02 -.180E+02   0.257E+02 0.193E+02 -.212E+00   0.191E-03 0.972E-04 -.212E-03
   0.527E+02 -.426E+02 0.124E+01   -.822E+02 0.552E+02 -.117E+01   0.295E+02 -.126E+02 -.674E-01   0.550E-04 -.935E-04 0.141E-04
   0.516E+02 -.454E+02 -.238E+02   -.813E+02 0.581E+02 0.234E+02   0.296E+02 -.128E+02 0.416E+00   0.300E-03 -.707E-04 -.107E-04
   0.496E+02 -.471E+02 0.236E+02   -.793E+02 0.599E+02 -.230E+02   0.295E+02 -.128E+02 -.573E+00   0.368E-03 -.145E-03 -.162E-04
   -.545E+02 0.431E+02 -.160E+02   0.841E+02 -.558E+02 0.160E+02   -.296E+02 0.127E+02 0.576E-01   -.175E-03 0.100E-03 0.220E-03
   -.389E+02 0.468E+02 -.324E+01   0.698E+02 -.573E+02 0.330E+01   -.307E+02 0.105E+02 -.690E-01   0.639E-04 -.158E-03 -.632E-05
   -.537E+02 0.431E+02 0.181E+02   0.833E+02 -.558E+02 -.180E+02   -.295E+02 0.126E+02 -.211E+00   -.180E-03 0.118E-03 -.211E-03
   0.105E+02 0.670E+02 0.124E+01   -.672E+01 -.988E+02 -.117E+01   -.381E+01 0.318E+02 -.674E-01   0.529E-04 0.952E-04 0.147E-04
   0.135E+02 0.674E+02 -.238E+02   -.971E+01 -.995E+02 0.234E+02   -.376E+01 0.320E+02 0.417E+00   -.873E-04 0.296E-03 -.966E-05
   0.159E+02 0.665E+02 0.236E+02   -.123E+02 -.986E+02 -.230E+02   -.365E+01 0.320E+02 -.573E+00   -.599E-04 0.389E-03 -.168E-04
   -.101E+02 -.687E+02 -.160E+02   0.625E+01 0.101E+03 0.160E+02   0.382E+01 -.320E+02 0.575E-01   0.134E-05 -.203E-03 0.219E-03
   -.211E+02 -.571E+02 -.324E+01   0.148E+02 0.891E+02 0.330E+01   0.624E+01 -.319E+02 -.689E-01   0.107E-03 0.146E-03 -.917E-05
   -.105E+02 -.681E+02 0.181E+02   0.669E+01 0.100E+03 -.180E+02   0.382E+01 -.319E+02 -.212E+00   -.104E-04 -.214E-03 -.211E-03
   -.858E+02 0.122E+02 0.414E+01   0.114E+03 0.258E+01 -.486E+01   -.285E+02 -.147E+02 0.720E+00   -.139E-03 -.126E-03 0.160E-04
   -.887E+02 0.164E+02 -.187E+02   0.117E+03 -.155E+01 0.180E+02   -.284E+02 -.149E+02 0.663E+00   -.229E-03 -.147E-03 0.392E-04
   -.904E+02 0.169E+02 0.230E+02   0.119E+03 -.220E+01 -.236E+02   -.286E+02 -.147E+02 0.710E+00   -.287E-03 -.195E-03 -.323E-04
   0.861E+02 -.134E+02 -.122E+02   -.115E+03 -.136E+01 0.114E+02   0.285E+02 0.148E+02 0.854E+00   0.161E-03 0.150E-03 0.208E-03
   0.683E+02 0.970E+00 -.124E+01   -.935E+02 -.181E+02 0.541E+00   0.253E+02 0.174E+02 0.730E+00   -.248E-03 -.376E-03 -.184E-04
   0.858E+02 -.126E+02 0.203E+02   -.114E+03 -.214E+01 -.209E+02   0.285E+02 0.147E+02 0.556E+00   0.147E-03 0.137E-03 -.191E-03
   0.324E+02 -.804E+02 0.414E+01   -.594E+02 0.977E+02 -.486E+01   0.270E+02 -.174E+02 0.720E+00   0.180E-03 -.598E-04 0.156E-04
   0.302E+02 -.850E+02 -.187E+02   -.572E+02 0.102E+03 0.180E+02   0.271E+02 -.171E+02 0.663E+00   0.243E-03 -.126E-03 0.375E-04
   0.306E+02 -.867E+02 0.230E+02   -.576E+02 0.104E+03 -.236E+02   0.270E+02 -.174E+02 0.710E+00   0.316E-03 -.155E-03 -.314E-04
   -.314E+02 0.813E+02 -.122E+02   0.585E+02 -.986E+02 0.114E+02   -.270E+02 0.173E+02 0.854E+00   -.209E-03 0.650E-04 0.209E-03
   -.350E+02 0.586E+02 -.124E+01   0.624E+02 -.719E+02 0.540E+00   -.277E+02 0.132E+02 0.730E+00   0.453E-03 -.321E-04 -.194E-04
   -.319E+02 0.806E+02 0.203E+02   0.590E+02 -.979E+02 -.209E+02   -.270E+02 0.173E+02 0.556E+00   -.194E-03 0.561E-04 -.193E-03
   0.534E+02 0.682E+02 0.414E+01   -.549E+02 -.100E+03 -.486E+01   0.153E+01 0.321E+02 0.720E+00   -.388E-04 0.184E-03 0.153E-04
   0.585E+02 0.686E+02 -.187E+02   -.598E+02 -.101E+03 0.180E+02   0.128E+01 0.320E+02 0.663E+00   -.146E-04 0.273E-03 0.364E-04
   0.598E+02 0.698E+02 0.230E+02   -.614E+02 -.102E+03 -.236E+02   0.157E+01 0.321E+02 0.710E+00   -.259E-04 0.351E-03 -.322E-04
   -.547E+02 -.678E+02 -.122E+02   0.561E+02 0.999E+02 0.114E+02   -.148E+01 -.321E+02 0.854E+00   0.488E-04 -.214E-03 0.208E-03
   -.333E+02 -.596E+02 -.124E+01   0.310E+02 0.900E+02 0.541E+00   0.241E+01 -.306E+02 0.729E+00   -.201E-03 0.385E-03 -.279E-04
   -.538E+02 -.680E+02 0.203E+02   0.553E+02 0.100E+03 -.209E+02   -.147E+01 -.320E+02 0.556E+00   0.466E-04 -.197E-03 -.191E-03
   -.174E-03 -.520E-03 0.300E+02   0.153E-03 0.496E-03 -.629E+02   0.201E-04 0.307E-04 0.329E+02   0.573E-07 0.101E-05 0.371E-04
   -.127E-03 -.401E-03 0.102E+03   0.693E-04 0.473E-03 -.135E+03   0.629E-04 -.740E-04 0.334E+02   -.137E-05 0.213E-05 0.761E-04
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 -----------------------------------------------------------------------------------------------
   -.432E-03 -.262E-03 -.124E+03   0.370E-12 -.316E-12 -.995E-13   0.390E-03 0.269E-03 0.124E+03   0.167E-04 -.333E-04 0.919E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83913      0.68067      0.42336         0.002098      0.017206      0.009870
      2.82410      0.67280      7.35875         0.030497     -0.001587     -0.014107
      2.85396      0.68495     14.22650         0.081463      0.011041      0.028195
      1.86465      7.53783      6.38476         0.003339      0.005356      0.019784
      2.00896      7.58135     13.27776         0.112033     -0.014829     -0.018384
      1.87566      7.55103     20.20441        -0.044231      0.014425     -0.106916
      7.54313      2.11842      0.42336        -0.015933     -0.006855      0.009777
      7.55746      2.10934      7.35876        -0.013855      0.027036     -0.014353
      7.53200      2.12912     14.22650        -0.050308      0.065047      0.028212
     -2.68420      6.11833      6.38476        -0.006304      0.000220      0.019796
     -2.79405      6.22154     13.27776        -0.043148      0.104473     -0.018381
     -2.70114      6.12127     20.20441         0.009626     -0.045521     -0.106947
      3.94599      5.47332      0.42336         0.013846     -0.010414      0.009860
      3.94669      5.49027      7.35876        -0.016483     -0.025517     -0.014351
      3.94228      5.45834     14.22650        -0.031168     -0.076075      0.028194
      0.81955      2.88866      6.38476         0.002951     -0.005574      0.019802
      0.78509      2.74192     13.27776        -0.068925     -0.089611     -0.018366
      0.82548      2.87252     20.20441         0.034575      0.031071     -0.106869
      1.94132      7.59637      3.88182        -0.037046      0.004492      0.086927
      2.06851      7.62117     10.80683         0.086069      0.000968      0.042528
      1.93189      7.58429     17.69962         0.009787     -0.003605     -0.024430
      2.90527      0.72636      2.92760        -0.000435      0.011418     -0.006007
      2.91341      0.72360      9.86143         0.083434      0.006543     -0.029998
      2.89252      0.71592     16.72945         0.053497     -0.012728     -0.021762
     -2.77324      6.15547      3.88183         0.014637     -0.034310      0.086927
     -2.85831      6.25321     10.80683        -0.043856      0.074033      0.042539
     -2.75806      6.15333     17.69962        -0.001771      0.010310     -0.024480
      7.47047      2.15286      2.92760        -0.009665     -0.006059     -0.006043
      7.46880      2.16129      9.86143        -0.047385      0.068990     -0.030124
      7.48589      2.14704     16.72945        -0.015722      0.052689     -0.021752
      0.83191      2.79298      3.88183         0.022411      0.029832      0.086915
      0.78980      2.67044     10.80683        -0.042197     -0.074997      0.042526
      0.82617      2.80720     17.69962        -0.008007     -0.006668     -0.024407
      3.95249      5.39319      2.92760         0.010078     -0.005340     -0.006034
      3.94602      5.38752      9.86143        -0.036058     -0.075523     -0.030126
      3.94982      5.40946     16.72945        -0.037759     -0.039959     -0.021743
     -0.84677      4.02877      1.67317        -0.024039     -0.033476      0.004713
     -0.84294      4.02628      8.60403         0.053067      0.062978      0.027412
     -0.84331      4.02842     15.47435         0.074501      0.063663     -0.036471
      5.62308      4.24480      5.13866        -0.038441     -0.017371      0.035726
      5.62274      4.26011     12.03982        -0.021508     -0.104630     -0.006431
      5.62243      4.24463     18.94182        -0.040917     -0.016190     -0.023669
      1.71045      5.52469      1.67317         0.041104     -0.004126      0.004713
      1.71069      5.52925      8.60403        -0.081107      0.014476      0.027409
      1.70902      5.52786     15.47435        -0.092388      0.032689     -0.036463
      3.06451      2.74734      5.13865         0.034309     -0.024622      0.035721
      3.05142      2.73938     12.03982         0.101313      0.033708     -0.006431
      3.06499      2.74685     18.94182         0.034394     -0.027299     -0.023661
     -0.86368      6.99135      1.67317        -0.016984      0.037669      0.004714
     -0.86775      6.98928      8.60403         0.028047     -0.077494      0.027471
     -0.86571      6.98853     15.47435         0.017885     -0.096351     -0.036465
      5.64065      1.28028      5.13866         0.004173      0.042037      0.035727
      5.65407      1.27292     12.03982        -0.079845      0.070975     -0.006414
      5.64082      1.28093     18.94183         0.006461      0.043402     -0.023660
      5.02698      1.02796      1.62934        -0.000936      0.048569      0.001208
      5.02347      1.02968      8.56291        -0.016148     -0.069737     -0.067225
      5.02994      1.02364     15.43274        -0.021456     -0.035485      0.068039
     -0.25269      7.24493      5.08711         0.008970     -0.018245     -0.000974
     -0.12081      7.19350     11.99853         0.060422      0.196997      0.028011
     -0.25147      7.24581     18.90559         0.003254     -0.033552     -0.001327
      6.14843      3.83951      1.62934        -0.041455     -0.025139      0.001229
      6.14870      3.83561      8.56291         0.068511      0.020824     -0.067291
      6.15069      3.84423     15.43273         0.041431     -0.000832      0.068043
     -1.37187      4.43112      5.08710         0.011300      0.016898     -0.000975
     -1.39327      4.57104     11.99853        -0.200800     -0.046183      0.028004
     -1.37324      4.43173     18.90559         0.027326      0.019673     -0.001333
      3.15283      3.40494      1.62934         0.042486     -0.023521      0.001226
      3.15607      3.40712      8.56291        -0.052274      0.048927     -0.067290
      3.14761      3.40454     15.43274        -0.019989      0.036302      0.068038
      1.62455      4.86878      5.08711        -0.020288      0.001342     -0.000974
      1.51407      4.78028     11.99853         0.140399     -0.150833      0.027993
      1.62470      4.86728     18.90559        -0.030690      0.013982     -0.001337
      0.00000     -0.00000      1.90121        -0.000001      0.000008      0.013360
     -4.77608      8.27241     15.74723         0.000004      0.000001     -0.111690
     -0.00000      0.00000      5.35929        -0.000006      0.000000      0.127211
      0.00000     -0.00000      8.79050        -0.000010      0.000003      0.085222
     -0.00000      0.00000     19.17803         0.000002     -0.000002     -0.084909
      1.19537      2.07242      1.65395        -0.005864     -0.003646     -0.004619
      1.18984      2.06740      8.52678         0.007827     -0.000888     -0.040313
      1.18562      2.04916     15.51389         0.009759     -0.017290      0.037794
      3.58294      6.20120      5.09386        -0.008053     -0.006099     -0.043713
      3.45658      5.93036     12.03686         0.094975      0.122469     -0.016091
      3.58000      6.19931     18.94837         0.001444      0.008423      0.041597
      7.15971     -0.00099      1.65395         0.006097     -0.003268     -0.004609
      7.16682     -0.00327      8.52678        -0.003138      0.007194     -0.040280
      7.18473      0.00219     15.51389         0.010102      0.017094      0.037792
      2.39028      0.00232      5.09386         0.009316     -0.003920     -0.043693
      2.68802      0.02830     12.03686        -0.153556      0.021018     -0.016077
      2.39339      0.00071     18.94836        -0.008017     -0.002954      0.041598
     -3.57900      6.20098      1.65395        -0.000223      0.006902     -0.004617
     -3.58058      6.20828      8.52678        -0.004652     -0.006324     -0.040296
     -3.59426      6.22106     15.51389        -0.019855      0.000197      0.037790
     -1.19714      2.06889      5.09386        -0.001255      0.010017     -0.043715
     -1.36852      2.31375     12.03686         0.058571     -0.143487     -0.016096
     -1.19731      2.07238     18.94837         0.006568     -0.005458      0.041593
     -0.00000      5.51494      6.81874         0.000003      0.000000     -0.048575
     -0.00000      5.51494     13.80353         0.000002      0.000001      0.059275
     -0.00000      5.51494     20.67796        -0.000006      0.000002      0.044122
      4.77608      2.75747      6.81350        -0.000017     -0.000008     -0.093356
      4.77608      2.75747     13.77362        -0.000008      0.000002      0.103518
      4.77608      2.75747     20.65808         0.000000      0.000005     -0.003487
      4.77608      2.75747      3.38125         0.000008      0.000008     -0.004314
      4.77608      2.75747     10.26624        -0.000002      0.000020     -0.069225
      4.77608      2.75747     17.23171        -0.000004     -0.000003      0.069646
      0.00000      5.51494      3.36396         0.000002      0.000005     -0.066934
      0.00000      5.51494     10.24702         0.000003     -0.000002     -0.096421
      0.00000      5.51494     17.21809         0.000001     -0.000006      0.065358
      3.67212      0.25153      1.66339         0.015107     -0.102456     -0.003699
      3.66963      0.24579      8.58378         0.030687      0.147309      0.066100
      3.67451      0.24553     15.47975         0.046316      0.165272     -0.015107
      1.10245      8.02193      5.11762         0.027978     -0.028957     -0.043717
      1.20840      8.03300     12.03133         0.203176     -0.238968     -0.034600
      1.10370      8.02228     18.94279         0.033247     -0.026472      0.058708
      7.49827      3.05438      1.66339         0.080925      0.064373     -0.003575
      7.50449      3.05509      8.58378        -0.142978     -0.046799      0.066565
      7.50227      3.05946     15.47975        -0.166262     -0.042555     -0.015135
     -2.72234      5.21619      5.11762         0.011042      0.038638     -0.043718
     -2.78490      5.30241     12.03133         0.105298      0.295441     -0.034577
     -2.72327      5.21710     18.94279         0.006495      0.042014      0.058797
      3.15785      4.96649      1.66339        -0.096244      0.038156     -0.003660
      3.15412      4.97153      8.58378         0.112026     -0.100419      0.066574
      3.15145      4.96743     15.47975         0.119974     -0.122739     -0.015131
      1.61989      3.30670      5.11762        -0.039040     -0.009738     -0.043721
      1.57650      3.20941     12.03132        -0.308401     -0.056547     -0.034561
      1.61957      3.30544     18.94278        -0.039565     -0.015555      0.058653
     -0.00000      0.00000      6.33947         0.000003      0.000001     -0.100135
      0.00000     -0.00000      9.76852        -0.000000     -0.000001     -0.150735
     -0.00000      0.00000     20.15572        -0.000001     -0.000001      0.054741
     -4.77608      8.27241      2.87996         0.000001     -0.000001     -0.020433
     -4.77607      8.27241     16.72216         0.000024     -0.000012      0.236240
 -----------------------------------------------------------------------------------
    total drift:                               -0.000025     -0.000027     -0.006491


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.75063046 eV

  energy  without entropy=     -926.75063046  energy(sigma->0) =     -926.75063046
 
 d Force = 0.1463955E-01[ 0.130E-02, 0.280E-01]  d Energy = 0.1482755E-01-0.188E-03
 d Force =-0.2075760E+01[-0.207E+01,-0.208E+01]  d Ewald  =-0.2075587E+01-0.173E-03


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60892.93 KBytes
  max/ min on nodes  :       5701.24       4747.86

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time   16.59: real time   16.67


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.46
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.1450889E-01  (-0.1263346E+01)
 number of electron     855.9999965 magnetization 
 augmentation part      122.1785689 magnetization 

 Broyden mixing:
  rms(total) = 0.12114E+00    rms(broyden)= 0.12090E+00
  rms(prec ) = 0.12245E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.91923151
  -Hartree energ DENC   =    -17776.94277417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29652693
  PAW double counting   =    101165.99208999  -101160.06164300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8026.02534311
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.73612131 eV

  energy without entropy =     -926.73612131  energy(sigma->0) =     -926.73612131


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




----------------------------------------- Iteration   16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.3223224E-01  (-0.3788017E-01)
 number of electron     855.9999965 magnetization 
 augmentation part      122.1773394 magnetization 

 Broyden mixing:
  rms(total) = 0.44918E-01    rms(broyden)= 0.44814E-01
  rms(prec ) = 0.46996E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0318
  1.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.91923151
  -Hartree energ DENC   =    -17777.92856009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.37307103
  PAW double counting   =    101308.58015182  -101302.67650916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.12152920
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.76835354 eV

  energy without entropy =     -926.76835354  energy(sigma->0) =     -926.76835354


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




----------------------------------------- Iteration   16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.80: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.21: real time    1.21

 eigenvalue-minimisations  :  4678
 total energy-change (2. order) : 0.4004027E-02  (-0.1178502E-02)
 number of electron     855.9999965 magnetization 
 augmentation part      122.1784550 magnetization 

 Broyden mixing:
  rms(total) = 0.25728E-01    rms(broyden)= 0.25712E-01
  rms(prec ) = 0.26925E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5466
  0.9935  2.0997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.91923151
  -Hartree energ DENC   =    -17778.15576224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.38928874
  PAW double counting   =    101338.09744308  -101332.22651628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.87382486
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.76434951 eV

  energy without entropy =     -926.76434951  energy(sigma->0) =     -926.76434951


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




----------------------------------------- Iteration   16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.73: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.14: real time    1.14

 eigenvalue-minimisations  :  4247
 total energy-change (2. order) : 0.7719429E-03  (-0.7995690E-03)
 number of electron     855.9999965 magnetization 
 augmentation part      122.1808054 magnetization 

 Broyden mixing:
  rms(total) = 0.88578E-02    rms(broyden)= 0.88453E-02
  rms(prec ) = 0.94125E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4046
  1.1565  1.1565  1.9009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.91923151
  -Hartree energ DENC   =    -17778.18950846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.39424157
  PAW double counting   =    101375.38952038  -101369.55888805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.80396506
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.76357757 eV

  energy without entropy =     -926.76357757  energy(sigma->0) =     -926.76357757


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




----------------------------------------- Iteration   16(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.01: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.41: real time    1.42

 eigenvalue-minimisations  :  5724
 total energy-change (2. order) : 0.2160644E-03  (-0.1079815E-03)
 number of electron     855.9999965 magnetization 
 augmentation part      122.1802941 magnetization 

 Broyden mixing:
  rms(total) = 0.36335E-02    rms(broyden)= 0.36308E-02
  rms(prec ) = 0.38078E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3854
  2.3705  1.1142  1.1142  0.9429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.91923151
  -Hartree energ DENC   =    -17778.15833564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.39414356
  PAW double counting   =    101381.51589929  -101375.68901134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.83107943
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.76336151 eV

  energy without entropy =     -926.76336151  energy(sigma->0) =     -926.76336151


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




----------------------------------------- Iteration   16(   6)  ---------------------------------------


    POTLOK:  cpu time    0.12: real time    0.12
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.12: real time    1.12
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  6463
 total energy-change (2. order) : 0.8083589E-07  (-0.1431635E-04)
 number of electron     855.9999965 magnetization 
 augmentation part      122.1799034 magnetization 

 Broyden mixing:
  rms(total) = 0.16235E-02    rms(broyden)= 0.16230E-02
  rms(prec ) = 0.17477E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4757
  2.5324  1.4068  1.4068  1.0162  1.0162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.91923151
  -Hartree energ DENC   =    -17778.12942561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.39355267
  PAW double counting   =    101388.40537307  -101382.58277136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.85511224
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.76336143 eV

  energy without entropy =     -926.76336143  energy(sigma->0) =     -926.76336143


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




----------------------------------------- Iteration   16(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.10: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.50: real time    1.51

 eigenvalue-minimisations  :  6388
 total energy-change (2. order) :-0.2854344E-05  (-0.7766292E-05)
 number of electron     855.9999965 magnetization 
 augmentation part      122.1798031 magnetization 

 Broyden mixing:
  rms(total) = 0.10248E-02    rms(broyden)= 0.10242E-02
  rms(prec ) = 0.11062E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4592
  2.5580  2.1455  0.9950  0.9950  1.0308  1.0308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.91923151
  -Hartree energ DENC   =    -17778.09603814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.39197017
  PAW double counting   =    101389.84588474  -101384.02245090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.88775220
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.76336428 eV

  energy without entropy =     -926.76336428  energy(sigma->0) =     -926.76336428


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




----------------------------------------- Iteration   16(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.04: real time    1.04
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.44: real time    1.45

 eigenvalue-minimisations  :  5763
 total energy-change (2. order) : 0.4210015E-06  (-0.3253864E-05)
 number of electron     855.9999965 magnetization 
 augmentation part      122.1796604 magnetization 

 Broyden mixing:
  rms(total) = 0.30977E-03    rms(broyden)= 0.30917E-03
  rms(prec ) = 0.34917E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5669
  2.6141  2.1773  2.1773  1.0336  0.9644  1.0008  1.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.91923151
  -Hartree energ DENC   =    -17778.09164548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.39189099
  PAW double counting   =    101389.94108604  -101384.11712043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.89259702
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.76336386 eV

  energy without entropy =     -926.76336386  energy(sigma->0) =     -926.76336386


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




----------------------------------------- Iteration   16(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.05: real time    1.05

 eigenvalue-minimisations  :  3703
 total energy-change (2. order) :-0.6653427E-06  (-0.7721453E-06)
 number of electron     855.9999965 magnetization 
 augmentation part      122.1796604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.91923151
  -Hartree energ DENC   =    -17778.09474498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.39197384
  PAW double counting   =    101389.17471240  -101383.35039034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.88993749
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.76336453 eV

  energy without entropy =     -926.76336453  energy(sigma->0) =     -926.76336453


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




 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 -71.2476       2 -71.5852       3 -71.6903       4 -71.3604       5 -71.9389
       6 -71.2902       7 -71.2476       8 -71.5852       9 -71.6903      10 -71.3604
      11 -71.9389      12 -71.2902      13 -71.2476      14 -71.5852      15 -71.6903
      16 -71.3604      17 -71.9389      18 -71.2902      19 -71.3377      20 -71.9813
      21 -71.3437      22 -71.2247      23 -71.6990      24 -71.5266      25 -71.3377
      26 -71.9813      27 -71.3437      28 -71.2247      29 -71.6991      30 -71.5266
      31 -71.3377      32 -71.9813      33 -71.3437      34 -71.2247      35 -71.6991
      36 -71.5266      37 -71.4768      38 -71.8408      39 -71.8001      40 -71.5593
      41 -72.2045      42 -71.5345      43 -71.4768      44 -71.8408      45 -71.8001
      46 -71.5594      47 -72.2045      48 -71.5345      49 -71.4768      50 -71.8408
      51 -71.8001      52 -71.5593      53 -72.2045      54 -71.5345      55 -71.4314
      56 -71.8554      57 -71.8057      58 -71.5440      59 -72.3590      60 -71.5130
      61 -71.4314      62 -71.8554      63 -71.8057      64 -71.5440      65 -72.3590
      66 -71.5130      67 -71.4314      68 -71.8555      69 -71.8057      70 -71.5440
      71 -72.3590      72 -71.5130      73 -70.9233      74 -71.1567      75 -71.0531
      76 -71.4015      77 -70.9935      78 -44.3385      79 -44.6932      80 -44.6090
      81 -44.4588      82 -45.3530      83 -44.4249      84 -44.3385      85 -44.6932
      86 -44.6090      87 -44.4588      88 -45.3530      89 -44.4249      90 -44.3385
      91 -44.6932      92 -44.6090      93 -44.4588      94 -45.3530      95 -44.4249
      96 -44.8657      97 -45.2079      98 -44.6959      99 -44.8394     100 -45.0735
     101 -44.5849     102 -44.6847     103 -45.1632     104 -44.9078     105 -44.6137
     106 -45.0993     107 -44.7473     108 -86.2789     109 -86.6720     110 -86.6295
     111 -86.3818     112 -87.0417     113 -86.3523     114 -86.2789     115 -86.6720
     116 -86.6295     117 -86.3818     118 -87.0417     119 -86.3523     120 -86.2789
     121 -86.6720     122 -86.6295     123 -86.3818     124 -87.0417     125 -86.3523
     126 -35.8346     127 -36.3067     128 -35.6679     129 -35.6539     130 -35.7959
 
 
 
 E-fermi :   2.2679     XC(G=0):  -9.9328     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4890      2.00000
      2     -36.4884      2.00000
      3     -36.4884      2.00000
      4     -36.3272      2.00000
      5     -36.2775      2.00000
      6     -36.2296      2.00000
      7     -36.1954      2.00000
      8     -36.0158      2.00000
      9     -35.9742      2.00000
     10     -35.9579      2.00000
     11     -35.8658      2.00000
     12     -35.8205      2.00000
     13     -35.8176      2.00000
     14     -35.8176      2.00000
     15     -35.8052      2.00000
     16     -35.7935      2.00000
     17     -35.7371      2.00000
     18     -35.7338      2.00000
     19     -35.7338      2.00000
     20     -35.7322      2.00000
     21     -35.7026      2.00000
     22     -35.5832      2.00000
     23     -35.5805      2.00000
     24     -35.5804      2.00000
     25     -35.5498      2.00000
     26     -35.5471      2.00000
     27     -35.5471      2.00000
     28     -35.4639      2.00000
     29     -35.4612      2.00000
     30     -35.4612      2.00000
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    273      -1.9586      2.00000
    274      -1.6442      2.00000
    275      -1.3972      2.00000
    276      -1.3345      2.00000
    277      -1.2211      2.00000
    278      -1.1684      2.00000
    279      -1.1451      2.00000
    280      -1.0740      2.00000
    281      -1.0185      2.00000
    282      -0.9878      2.00000
    283      -0.9339      2.00000
    284      -0.9140      2.00000
    285      -0.8723      2.00000
    286      -0.8651      2.00000
    287      -0.8585      2.00000
    288      -0.8222      2.00000
    289      -0.8119      2.00000
    290      -0.8023      2.00000
    291      -0.7611      2.00000
    292      -0.7403      2.00000
    293      -0.7304      2.00000
    294      -0.7113      2.00000
    295      -0.6988      2.00000
    296      -0.6847      2.00000
    297      -0.6603      2.00000
    298      -0.6467      2.00000
    299      -0.6050      2.00000
    300      -0.5948      2.00000
    301      -0.5787      2.00000
    302      -0.5546      2.00000
    303      -0.5501      2.00000
    304      -0.5348      2.00000
    305      -0.4947      2.00000
    306      -0.4752      2.00000
    307      -0.4495      2.00000
    308      -0.4352      2.00000
    309      -0.4231      2.00000
    310      -0.4080      2.00000
    311      -0.3860      2.00000
    312      -0.3725      2.00000
    313      -0.3571      2.00000
    314      -0.3474      2.00000
    315      -0.3405      2.00000
    316      -0.3204      2.00000
    317      -0.3123      2.00000
    318      -0.3012      2.00000
    319      -0.2906      2.00000
    320      -0.2791      2.00000
    321      -0.2548      2.00000
    322      -0.2420      2.00000
    323      -0.2322      2.00000
    324      -0.2086      2.00000
    325      -0.2007      2.00000
    326      -0.1843      2.00000
    327      -0.1768      2.00000
    328      -0.1588      2.00000
    329      -0.1528      2.00000
    330      -0.1233      2.00000
    331      -0.0999      2.00000
    332      -0.0597      2.00000
    333      -0.0435      2.00000
    334      -0.0344      2.00000
    335      -0.0251      2.00000
    336      -0.0041      2.00000
    337       0.0204      2.00000
    338       0.0227      2.00000
    339       0.0411      2.00000
    340       0.0689      2.00000
    341       0.1090      2.00000
    342       0.1218      2.00000
    343       0.1494      2.00000
    344       0.1654      2.00000
    345       0.1790      2.00000
    346       0.1999      2.00000
    347       0.2222      2.00000
    348       0.2382      2.00000
    349       0.2599      2.00000
    350       0.3077      2.00000
    351       0.3127      2.00000
    352       0.3488      2.00000
    353       0.3661      2.00000
    354       0.3930      2.00000
    355       0.4274      2.00000
    356       0.4529      2.00000
    357       0.4649      2.00000
    358       0.5009      2.00000
    359       0.5270      2.00000
    360       0.5411      2.00000
    361       0.5562      2.00000
    362       0.6224      2.00000
    363       0.6587      2.00000
    364       0.6884      2.00000
    365       0.6963      2.00000
    366       0.6990      2.00000
    367       0.7433      2.00000
    368       0.8142      2.00000
    369       0.8423      2.00000
    370       0.8668      2.00000
    371       0.8717      2.00000
    372       0.9161      2.00000
    373       0.9315      2.00000
    374       0.9519      2.00000
    375       1.0105      2.00000
    376       1.0319      2.00000
    377       1.0522      2.00000
    378       1.0747      2.00000
    379       1.0913      2.00000
    380       1.1164      2.00000
    381       1.1417      2.00000
    382       1.1523      2.00000
    383       1.1784      2.00000
    384       1.1827      2.00000
    385       1.2026      2.00000
    386       1.2106      2.00000
    387       1.2281      2.00000
    388       1.2404      2.00000
    389       1.2517      2.00000
    390       1.2760      2.00000
    391       1.2783      2.00000
    392       1.3105      2.00000
    393       1.3224      2.00000
    394       1.3423      2.00000
    395       1.3538      2.00000
    396       1.3578      2.00000
    397       1.3761      2.00000
    398       1.3913      2.00000
    399       1.4122      2.00000
    400       1.4300      2.00000
    401       1.4413      2.00000
    402       1.4435      2.00000
    403       1.4695      2.00000
    404       1.4787      2.00000
    405       1.4852      2.00000
    406       1.4986      2.00000
    407       1.5240      2.00000
    408       1.5407      2.00000
    409       1.5691      2.00000
    410       1.5793      2.00000
    411       1.5809      2.00000
    412       1.5884      2.00000
    413       1.6212      2.00000
    414       1.6386      2.00000
    415       1.6673      2.00000
    416       1.6730      2.00000
    417       1.6995      2.00000
    418       1.7215      2.00000
    419       1.7419      2.00000
    420       1.7600      2.00000
    421       1.7703      2.00000
    422       1.7923      2.00000
    423       1.8178      2.00000
    424       1.8567      2.00000
    425       1.9155      2.00000
    426       1.9437      2.00000
    427       1.9750      2.00000
    428       2.0314      2.00000
    429       6.1520      0.00000
    430       7.6863      0.00000
    431       7.8461      0.00000
    432       7.8927      0.00000
    433       7.9143      0.00000
    434       8.0258      0.00000
    435       8.1788      0.00000
    436       8.2139      0.00000
    437       8.2612      0.00000
    438       8.3159      0.00000
    439       8.3806      0.00000
    440       8.4093      0.00000
    441       8.4950      0.00000
    442       8.4977      0.00000
    443       8.5344      0.00000
    444       8.5564      0.00000
    445       8.6116      0.00000
    446       8.6252      0.00000
    447       8.6411      0.00000
    448       8.6501      0.00000
    449       8.6745      0.00000
    450       8.6950      0.00000
    451       8.7384      0.00000
    452       8.7836      0.00000
    453       8.7916      0.00000
    454       8.8227      0.00000
    455       8.8389      0.00000
    456       8.8527      0.00000
    457       8.8751      0.00000
    458       8.8802      0.00000
    459       8.9053      0.00000
    460       8.9179      0.00000
    461       8.9439      0.00000
    462       8.9574      0.00000
    463       8.9894      0.00000
    464       9.0096      0.00000
    465       9.0199      0.00000
    466       9.0461      0.00000
    467       9.0613      0.00000
    468       9.0818      0.00000
    469       9.1102      0.00000
    470       9.1185      0.00000
    471       9.1364      0.00000
    472       9.1605      0.00000
    473       9.1712      0.00000
    474       9.1866      0.00000
    475       9.2005      0.00000
    476       9.2214      0.00000
    477       9.2300      0.00000
    478       9.2334      0.00000
    479       9.2538      0.00000
    480       9.2736      0.00000
    481       9.2953      0.00000
    482       9.3098      0.00000
    483       9.3176      0.00000
    484       9.3177      0.00000
    485       9.3501      0.00000
    486       9.3654      0.00000
    487       9.3757      0.00000
    488       9.3873      0.00000
    489       9.3917      0.00000
    490       9.4278      0.00000
    491       9.4326      0.00000
    492       9.4376      0.00000
    493       9.4815      0.00000
    494       9.4870      0.00000
    495       9.5026      0.00000
    496       9.5105      0.00000
    497       9.5139      0.00000
    498       9.5350      0.00000
    499       9.5465      0.00000
    500       9.5603      0.00000
    501       9.5733      0.00000
    502       9.5798      0.00000
    503       9.5996      0.00000
    504       9.6057      0.00000
    505       9.6225      0.00000
    506       9.6423      0.00000
    507       9.6592      0.00000
    508       9.6618      0.00000
    509       9.6727      0.00000
    510       9.6929      0.00000
    511       9.7007      0.00000
    512       9.7144      0.00000
    513       9.7472      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
 12.336 -15.022   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.022  18.312  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.513   0.026   0.020  10.233  -0.035  -0.026
 -0.065   0.083   0.026  -8.591  -0.053  -0.035  10.338   0.071
 -0.043   0.054   0.020  -0.053  -8.543  -0.026   0.071  10.273
 -0.029   0.037  10.233  -0.035  -0.026 -12.149   0.047   0.036
  0.082  -0.105  -0.035  10.338   0.071   0.047 -12.289  -0.095
  0.054  -0.069  -0.026   0.071  10.273   0.036  -0.095 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.086   0.248   0.164  -0.037   0.109   0.072
  0.522   0.137  -0.081   0.232   0.152  -0.020   0.060   0.040
 -0.086  -0.081   2.210  -0.037  -0.043   0.262  -0.036  -0.030
  0.248   0.232  -0.037   2.378   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.29: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16664.95953-16664.97558-15215.44108    -0.00736    -0.00177     0.00449
  Hartree  5662.45565  5662.44596  6453.19322    -0.00378    -0.00048     0.00128
  E(xc)   -4017.37081 -4017.37097 -4012.43881    -0.00012    -0.00000    -0.00000
  Local   -2128.48500 -2128.46238 -4306.53221     0.00821     0.00214    -0.00540
  n-local -2152.99888 -2152.99870 -2168.32463     0.00059    -0.00011     0.00024
  augment  1156.38122  1156.38328  1158.83584     0.00147    -0.00001     0.00000
  Kinetic 14975.56650 14975.56560 14922.87493    -0.00034     0.00006    -0.00024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.43105   -49.43298   -47.85294    -0.00132    -0.00017     0.00036
  in kB     -48.33729   -48.33918   -46.79410    -0.00129    -0.00016     0.00035
  external pressure =      -47.82 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 0.399E+01 0.108E+03   -.111E+03 0.544E+01 -.134E+03   0.174E+02 -.943E+01 0.267E+02   -.815E-04 0.619E-04 0.997E-03
   0.953E+02 0.763E+01 0.791E+02   -.113E+03 0.134E+01 -.107E+03   0.181E+02 -.896E+01 0.276E+02   -.185E-04 -.160E-03 0.478E-03
   0.136E+03 0.111E+02 0.125E+03   -.154E+03 -.136E+01 -.151E+03   0.178E+02 -.966E+01 0.253E+02   0.517E-03 0.196E-04 -.970E-03
   -.875E+02 0.583E+00 -.122E+03   0.103E+03 -.115E+02 0.148E+03   -.159E+02 0.109E+02 -.267E+02   -.362E-04 0.605E-06 -.326E-03
   -.153E+03 -.170E+02 -.772E+02   0.170E+03 0.727E+01 0.105E+03   -.176E+02 0.968E+01 -.282E+02   0.604E-04 0.973E-04 -.146E-02
   -.879E+02 -.132E+01 -.902E+02   0.104E+03 -.929E+01 0.118E+03   -.166E+02 0.106E+02 -.278E+02   0.251E-04 0.219E-03 0.112E-02
   -.503E+02 0.791E+02 0.108E+03   0.509E+02 -.990E+02 -.134E+03   -.550E+00 0.198E+02 0.267E+02   -.128E-04 -.100E-03 0.997E-03
   -.543E+02 0.787E+02 0.791E+02   0.555E+02 -.989E+02 -.107E+03   -.131E+01 0.202E+02 0.276E+02   0.149E-03 0.642E-04 0.477E-03
   -.775E+02 0.112E+03 0.125E+03   0.780E+02 -.132E+03 -.151E+03   -.552E+00 0.203E+02 0.253E+02   -.271E-03 0.438E-03 -.975E-03
   0.432E+02 -.760E+02 -.122E+03   -.418E+02 0.953E+02 0.148E+03   -.146E+01 -.192E+02 -.267E+02   0.183E-04 -.313E-04 -.327E-03
   0.911E+02 -.124E+03 -.772E+02   -.915E+02 0.144E+03 0.105E+03   0.418E+00 -.201E+02 -.282E+02   -.113E-03 -.177E-05 -.146E-02
   0.451E+02 -.755E+02 -.902E+02   -.442E+02 0.951E+02 0.118E+03   -.879E+00 -.196E+02 -.278E+02   -.202E-03 -.879E-04 0.112E-02
   -.434E+02 -.831E+02 0.108E+03   0.603E+02 0.935E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   0.928E-04 0.387E-04 0.998E-03
   -.410E+02 -.864E+02 0.791E+02   0.579E+02 0.975E+02 -.107E+03   -.168E+02 -.112E+02 0.276E+02   -.131E-03 0.962E-04 0.476E-03
   -.583E+02 -.123E+03 0.125E+03   0.757E+02 0.134E+03 -.151E+03   -.173E+02 -.106E+02 0.253E+02   -.246E-03 -.458E-03 -.972E-03
   0.442E+02 0.754E+02 -.122E+03   -.616E+02 -.838E+02 0.148E+03   0.174E+02 0.834E+01 -.267E+02   0.209E-04 0.320E-04 -.326E-03
   0.616E+02 0.141E+03 -.772E+02   -.789E+02 -.151E+03 0.105E+03   0.172E+02 0.104E+02 -.282E+02   0.493E-04 -.105E-03 -.145E-02
   0.428E+02 0.768E+02 -.902E+02   -.603E+02 -.858E+02 0.118E+03   0.174E+02 0.905E+01 -.278E+02   0.173E-03 -.132E-03 0.113E-02
   -.941E+02 -.552E+01 0.920E+02   0.112E+03 -.375E+01 -.119E+03   -.178E+02 0.925E+01 0.273E+02   0.424E-04 0.202E-03 -.122E-02
   -.152E+03 -.176E+02 0.658E+02   0.171E+03 0.889E+01 -.934E+02   -.188E+02 0.859E+01 0.276E+02   0.108E-03 0.183E-03 0.482E-03
   -.939E+02 -.365E+01 0.124E+03   0.111E+03 -.592E+01 -.151E+03   -.171E+02 0.957E+01 0.264E+02   -.935E-04 -.672E-04 0.136E-02
   0.873E+02 -.141E+00 -.106E+03   -.104E+03 0.109E+02 0.133E+03   0.162E+02 -.107E+02 -.271E+02   -.841E-04 0.479E-04 -.134E-02
   0.120E+03 0.553E+01 -.127E+03   -.137E+03 0.532E+01 0.153E+03   0.168E+02 -.108E+02 -.260E+02   0.345E-03 0.830E-05 0.474E-03
   0.909E+02 0.364E+01 -.772E+02   -.108E+03 0.669E+01 0.105E+03   0.170E+02 -.103E+02 -.282E+02   0.144E-03 -.266E-03 0.287E-03
   0.518E+02 -.787E+02 0.920E+02   -.527E+02 0.988E+02 -.119E+03   0.900E+00 -.201E+02 0.273E+02   -.198E-03 -.644E-04 -.121E-02
   0.911E+02 -.123E+03 0.658E+02   -.930E+02 0.143E+03 -.934E+02   0.197E+01 -.206E+02 0.276E+02   -.211E-03 -.474E-05 0.481E-03
   0.501E+02 -.795E+02 0.124E+03   -.504E+02 0.991E+02 -.151E+03   0.244E+00 -.196E+02 0.264E+02   0.106E-03 -.467E-04 0.136E-02
   -.435E+02 0.757E+02 -.106E+03   0.424E+02 -.951E+02 0.133E+03   0.118E+01 0.194E+02 -.271E+02   0.817E-06 -.963E-04 -.134E-02
   -.649E+02 0.101E+03 -.127E+03   0.639E+02 -.121E+03 0.153E+03   0.933E+00 0.199E+02 -.260E+02   -.180E-03 0.292E-03 0.480E-03
   -.486E+02 0.769E+02 -.772E+02   0.482E+02 -.968E+02 0.105E+03   0.404E+00 0.199E+02 -.282E+02   0.159E-03 0.258E-03 0.288E-03
   0.423E+02 0.842E+02 0.920E+02   -.592E+02 -.951E+02 -.119E+03   0.169E+02 0.108E+02 0.273E+02   0.154E-03 -.137E-03 -.121E-02
   0.607E+02 0.140E+03 0.658E+02   -.776E+02 -.152E+03 -.934E+02   0.168E+02 0.120E+02 0.276E+02   0.101E-03 -.185E-03 0.472E-03
   0.438E+02 0.832E+02 0.124E+03   -.606E+02 -.932E+02 -.151E+03   0.168E+02 0.999E+01 0.264E+02   -.149E-04 0.115E-03 0.136E-02
   -.438E+02 -.756E+02 -.106E+03   0.612E+02 0.842E+02 0.133E+03   -.174E+02 -.867E+01 -.271E+02   0.832E-04 0.496E-04 -.134E-02
   -.553E+02 -.107E+03 -.127E+03   0.731E+02 0.116E+03 0.153E+03   -.177E+02 -.916E+01 -.260E+02   -.166E-03 -.297E-03 0.482E-03
   -.423E+02 -.806E+02 -.772E+02   0.598E+02 0.901E+02 0.105E+03   -.175E+02 -.961E+01 -.282E+02   -.303E-03 0.802E-05 0.286E-03
   -.640E+02 -.249E+02 0.125E+01   0.899E+02 0.443E+02 -.116E+01   -.258E+02 -.193E+02 -.841E-01   -.444E-03 -.475E-03 -.256E-03
   -.648E+02 -.215E+02 -.240E+02   0.905E+02 0.405E+02 0.236E+02   -.257E+02 -.191E+02 0.437E+00   0.507E-04 0.113E-03 0.804E-03
   -.654E+02 -.190E+02 0.240E+02   0.911E+02 0.379E+02 -.235E+02   -.258E+02 -.189E+02 -.523E+00   0.917E-04 0.128E-03 -.528E-03
   0.644E+02 0.255E+02 -.159E+02   -.901E+02 -.447E+02 0.160E+02   0.257E+02 0.192E+02 -.811E-01   -.431E-05 0.736E-04 -.107E-02
   0.581E+02 0.104E+02 -.327E+01   -.820E+02 -.316E+02 0.336E+01   0.240E+02 0.212E+02 -.110E+00   -.594E-03 -.560E-03 -.653E-03
   0.641E+02 0.249E+02 0.180E+02   -.898E+02 -.441E+02 -.180E+02   0.256E+02 0.192E+02 -.679E-01   0.451E-04 0.133E-03 0.176E-02
   0.536E+02 -.430E+02 0.125E+01   -.833E+02 0.557E+02 -.116E+01   0.296E+02 -.127E+02 -.841E-01   0.634E-03 -.146E-03 -.255E-03
   0.510E+02 -.454E+02 -.240E+02   -.803E+02 0.581E+02 0.236E+02   0.294E+02 -.128E+02 0.437E+00   -.123E-03 -.148E-04 0.802E-03
   0.492E+02 -.471E+02 0.240E+02   -.784E+02 0.599E+02 -.235E+02   0.293E+02 -.128E+02 -.523E+00   -.160E-03 0.128E-04 -.527E-03
   -.543E+02 0.430E+02 -.159E+02   0.838E+02 -.557E+02 0.160E+02   -.295E+02 0.126E+02 -.810E-01   -.625E-04 -.395E-04 -.106E-02
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 -----------------------------------------------------------------------------------------------
   -.931E-03 -.259E-04 -.124E+03   -.184E-12 0.122E-13 -.213E-12   0.852E-03 0.173E-04 0.124E+03   0.904E-05 -.383E-04 0.101E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83977      0.68102      0.42331        -0.007075     -0.001590      0.014203
      2.82384      0.67227      7.35901         0.045388      0.012700     -0.004544
      2.85999      0.68668     14.22875         0.004895      0.065020     -0.080337
      1.86346      7.53770      6.38449         0.021282     -0.003314      0.017146
      2.02385      7.58412     13.27506         0.119829     -0.066429      0.048542
      1.87442      7.55158     20.20240         0.046302     -0.028752      0.051066
      7.54250      2.11879      0.42332         0.004891     -0.005294      0.014260
      7.55804      2.10937      7.35901        -0.033712      0.033213     -0.004193
      7.52749      2.13348     14.22875        -0.058810     -0.028287     -0.080393
     -2.68349      6.11736      6.38449        -0.007776      0.020103      0.017166
     -2.80390      6.23306     13.27506        -0.002393      0.137008      0.048549
     -2.70099      6.11991     20.20240         0.001779      0.054489      0.051079
      3.94598      5.47260      0.42331         0.002170      0.006921      0.014210
      3.94636      5.49076      7.35901        -0.011905     -0.045811     -0.004182
      3.94076      5.45226     14.22875         0.053868     -0.036744     -0.080369
      0.82004      2.88976      6.38449        -0.013497     -0.016783      0.017147
      0.78004      2.72764     13.27505        -0.117440     -0.070552      0.048524
      0.82658      2.87332     20.20240        -0.048038     -0.025691      0.050991
      1.94024      7.59664      3.88325         0.038223     -0.026092     -0.038871
      2.08194      7.62392     10.81024         0.134321     -0.066979     -0.100001
      1.93082      7.58404     17.69925         0.024021     -0.003129     -0.000691
      2.90575      0.72651      2.92750        -0.005037     -0.007132     -0.018087
      2.91853      0.72464      9.85899         0.001057      0.068896      0.106601
      2.89366      0.71483     16.72906         0.022659      0.025668      0.038528
     -2.77294      6.15439      3.88325         0.003477      0.046156     -0.038866
     -2.86741      6.26347     10.81025        -0.009162      0.149797     -0.100006
     -2.75731      6.15254     17.69925        -0.009280      0.022357     -0.000670
      7.47010      2.15320      2.92750         0.008678     -0.000825     -0.018096
      7.46534      2.16520      9.85899        -0.060193     -0.033613      0.106736
      7.48627      2.14857     16.72906        -0.033545      0.006785      0.038536
      0.83269      2.79379      3.88325        -0.041685     -0.020054     -0.038842
      0.78547      2.65743     10.81024        -0.125140     -0.082809     -0.099971
      0.82648      2.80824     17.69925        -0.014748     -0.019253     -0.000730
      3.95237      5.39270      2.92750        -0.003636      0.007932     -0.018065
      3.94436      5.38257      9.85899         0.059216     -0.035317      0.106735
      3.94830      5.40902     16.72906         0.010881     -0.032461      0.038506
     -0.84795      4.02734      1.67330         0.096351      0.065524      0.002118
     -0.84171      4.02696      8.60567        -0.072191     -0.034217      0.026613
     -0.84190      4.02931     15.47241        -0.068791     -0.044217     -0.028606
      5.62277      4.24508      5.14051        -0.016643      0.005364      0.008700
      5.62145      4.26193     12.03969         0.184536      0.101114     -0.014817
      5.62200      4.24504     18.94020        -0.022585      0.003511      0.002536
      1.71227      5.52439      1.67330        -0.104970      0.050722      0.002111
      1.70948      5.52998      8.60567         0.065750     -0.045432      0.026607
      1.70753      5.52864     15.47241         0.072712     -0.037481     -0.028607
      3.06443      2.74693      5.14051         0.003638     -0.017088      0.008715
      3.05049      2.73735     12.03969        -0.179794      0.109264     -0.014813
      3.06485      2.74628     18.94019         0.008309     -0.021345      0.002525
     -0.86433      6.99309      1.67330         0.008563     -0.116280      0.002109
     -0.86777      6.98787      8.60567         0.006442      0.079747      0.026601
     -0.86564      6.98686     15.47241        -0.003890      0.081707     -0.028606
      5.64104      1.28040      5.14051         0.012974      0.011678      0.008704
      5.65630      1.27313     12.03968        -0.004689     -0.210423     -0.014803
      5.64139      1.28110     18.94020         0.014331      0.017870      0.002534
      5.02655      1.02848      1.62929        -0.007537      0.011122      0.001280
      5.02340      1.02680      8.56095         0.143301      0.043623     -0.072857
      5.02936      1.02114     15.43525         0.171043      0.089912      0.071222
     -0.25219      7.24548      5.08626        -0.014531     -0.036651     -0.022696
     -0.11129      7.19114     11.99967         0.034692      0.155711      0.014233
     -0.25087      7.24572     18.90601        -0.005858     -0.033129      0.025792
      6.14819      3.83887      1.62929        -0.005953     -0.012046      0.001281
      6.15123      3.83698      8.56095        -0.109543      0.102378     -0.072862
      6.15314      3.84498     15.43525        -0.163392      0.103165      0.071221
     -1.37260      4.43127      5.08625         0.038993      0.005748     -0.022706
     -1.39599      4.58047     11.99967        -0.152235     -0.047793      0.014222
     -1.37347      4.43229     18.90601         0.031701      0.011458      0.025783
      3.15350      3.40505      1.62929         0.013422      0.001014      0.001281
      3.15362      3.40862      8.56095        -0.033871     -0.146048     -0.072869
      3.14574      3.40628     15.43525        -0.007644     -0.193092      0.071219
      1.62478      4.86807      5.08625        -0.024481      0.030882     -0.022702
      1.50727      4.77322     11.99967         0.117537     -0.107959      0.014210
      1.62433      4.86681     18.90601        -0.025775      0.021646      0.025773
      0.00000     -0.00000      1.90135         0.000001     -0.000002     -0.026466
     -4.77608      8.27241     15.74781         0.000003      0.000004      0.272100
     -0.00000      0.00000      5.36252         0.000008      0.000001     -0.147053
      0.00000     -0.00000      8.78964         0.000002     -0.000000     -0.181391
     -0.00000      0.00000     19.17569         0.000003     -0.000002      0.083150
      1.19510      2.07232      1.65379         0.014305     -0.008692     -0.003224
      1.18862      2.06503      8.52664        -0.000591      0.019818     -0.061531
      1.18504      2.04628     15.51362        -0.000127      0.006253      0.048348
      3.58293      6.20099      5.09342        -0.006950     -0.015740     -0.021578
      3.45764      5.92508     12.03658         0.118556      0.072565      0.000943
      3.58023      6.19944     18.94874        -0.005051     -0.009709      0.016229
      7.15993     -0.00117      1.65379         0.000381      0.016745     -0.003225
      7.16948     -0.00315      8.52664        -0.016879     -0.010406     -0.061553
      7.18751      0.00314     15.51362        -0.005346     -0.003241      0.048357
      2.39047      0.00242      5.09342         0.017103      0.001845     -0.021594
      2.69206      0.03187     12.03658        -0.122125      0.066388      0.000941
      2.39316      0.00085     18.94874         0.010933      0.000478      0.016232
     -3.57895      6.20126      1.65379        -0.014688     -0.008034     -0.003218
     -3.58202      6.21052      8.52664         0.017457     -0.009414     -0.061556
     -3.59647      6.22299     15.51362         0.005484     -0.003019      0.048358
     -1.19733      2.06900      5.09342        -0.010164      0.013888     -0.021579
     -1.37363      2.31547     12.03659         0.003561     -0.138962      0.000941
     -1.19732      2.07211     18.94874        -0.005885      0.009231      0.016244
     -0.00000      5.51494      6.81802         0.000001      0.000001     -0.014256
     -0.00000      5.51494     13.80211         0.000003     -0.000003      0.134816
     -0.00000      5.51494     20.67901         0.000007     -0.000005      0.002444
      4.77608      2.75747      6.81245         0.000021      0.000007     -0.111325
      4.77608      2.75747     13.77635         0.000007      0.000001      0.030152
      4.77608      2.75747     20.65794        -0.000004      0.000000     -0.012031
      4.77608      2.75747      3.38160        -0.000007     -0.000008      0.000277
      4.77608      2.75747     10.26403         0.000005     -0.000011      0.006644
      4.77608      2.75747     17.23221         0.000004      0.000009      0.092171
      0.00000      5.51494      3.36242        -0.000001     -0.000004     -0.025526
      0.00000      5.51494     10.24703        -0.000003      0.000001     -0.145707
      0.00000      5.51494     17.21969         0.000002      0.000006      0.010572
      3.67223      0.24921      1.66322         0.004008      0.117416      0.005817
      3.67223      0.24997      8.58457        -0.053886     -0.208725     -0.072166
      3.67742      0.25001     15.48045        -0.027476     -0.239963      0.016041
      1.10324      8.02096      5.11598        -0.048275      0.061035      0.105379
      1.21940      8.02536     12.03049         0.030777      0.274471      0.048686
      1.10487      8.02151     18.94462        -0.068445      0.051450     -0.139474
      7.50022      3.05564      1.66322        -0.103460     -0.055270      0.005699
      7.49956      3.05527      8.58458         0.207746      0.057338     -0.072670
      7.49694      3.05973     15.48045         0.221521      0.096214      0.016073
     -2.72190      5.21736      5.11598        -0.028653     -0.072302      0.105365
     -2.78380      5.31576     12.03049        -0.253036     -0.110536      0.048710
     -2.72319      5.21851     18.94462        -0.010524     -0.085031     -0.139547
      3.15578      4.96756      1.66322         0.099622     -0.062222      0.005781
      3.15644      4.96717      8.58458        -0.153581      0.151277     -0.072680
      3.15388      4.96267     15.48045        -0.194068      0.143772      0.016091
      1.61867      3.30650      5.11597         0.076950      0.011324      0.105343
      1.56439      3.20370     12.03049         0.222152     -0.163897      0.048713
      1.61831      3.30481     18.94462         0.078815      0.033557     -0.139380
     -0.00000      0.00000      6.33703        -0.000004     -0.000001      0.160625
      0.00000     -0.00000      9.76180         0.000005      0.000002      0.133202
     -0.00000      0.00000     20.15688        -0.000002      0.000002     -0.104480
     -4.77608      8.27241      2.87925         0.000003     -0.000000      0.019274
     -4.77607      8.27241     16.73113        -0.000002      0.000002     -0.148566
 -----------------------------------------------------------------------------------
    total drift:                               -0.000070     -0.000047     -0.003754


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.76336453 eV

  energy  without entropy=     -926.76336453  energy(sigma->0) =     -926.76336453
 
 d Force = 0.1271868E-01[-0.139E-01, 0.393E-01]  d Energy = 0.1273407E-01-0.154E-04
 d Force =-0.2532058E+01[-0.265E+01,-0.241E+01]  d Ewald  =-0.2532138E+01 0.801E-04


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.012734  1 .order   -0.012719   -0.039315    0.013877
  (g-gl).g = 0.238E-01      g.g   = 0.254E-01  gl.gl    = 0.487E-01
 g(Force)  = 0.254E-01   g(Stress)= 0.000E+00 ortho     = 0.111E-02
 gamma     =   0.48826
 trial     =   1.51840
 opt step  =   1.12226  (harmonic =   1.12226) maximal distance =0.01101099
 next E    =  -926.765159   (d E  =  -0.01453)


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


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60885.61 KBytes
  max/ min on nodes  :       5701.81       4748.16

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   14.32: real time   14.39


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       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    1.63: real time    1.63

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.1827066E-04  (-0.8602984E-01)
 number of electron     855.9999957 magnetization 
 augmentation part      122.1773284 magnetization 

 Broyden mixing:
  rms(total) = 0.31152E-01    rms(broyden)= 0.31087E-01
  rms(prec ) = 0.31495E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.60243596
  -Hartree energ DENC   =    -17778.17117062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.36056396
  PAW double counting   =    101389.15764052  -101383.33314379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.09905327
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.76334559 eV

  energy without entropy =     -926.76334559  energy(sigma->0) =     -926.76334559


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




----------------------------------------- Iteration   17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.2157281E-02  (-0.2543945E-02)
 number of electron     855.9999957 magnetization 
 augmentation part      122.1777261 magnetization 

 Broyden mixing:
  rms(total) = 0.11730E-01    rms(broyden)= 0.11702E-01
  rms(prec ) = 0.12263E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0353
  1.0353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.60243596
  -Hartree energ DENC   =    -17777.83671386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.33554234
  PAW double counting   =    101357.01996036  -101351.19330828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.41280103
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.76550287 eV

  energy without entropy =     -926.76550287  energy(sigma->0) =     -926.76550287


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




----------------------------------------- Iteration   17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.19: real time    1.20

 eigenvalue-minimisations  :  4551
 total energy-change (2. order) : 0.2670365E-03  (-0.7757041E-04)
 number of electron     855.9999957 magnetization 
 augmentation part      122.1769775 magnetization 

 Broyden mixing:
  rms(total) = 0.67587E-02    rms(broyden)= 0.67546E-02
  rms(prec ) = 0.70652E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5580
  0.9932  2.1227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.60243596
  -Hartree energ DENC   =    -17777.84010530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.33553537
  PAW double counting   =    101347.55694223  -101341.72273069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.41669504
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.76523583 eV

  energy without entropy =     -926.76523583  energy(sigma->0) =     -926.76523583


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




----------------------------------------- Iteration   17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.12

 eigenvalue-minimisations  :  4113
 total energy-change (2. order) : 0.5412028E-04  (-0.5318051E-04)
 number of electron     855.9999957 magnetization 
 augmentation part      122.1759033 magnetization 

 Broyden mixing:
  rms(total) = 0.22639E-02    rms(broyden)= 0.22608E-02
  rms(prec ) = 0.24041E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4161
  1.1589  1.1589  1.9306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.60243596
  -Hartree energ DENC   =    -17777.87572535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.33714397
  PAW double counting   =    101334.38193773  -101328.53577488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.39458078
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.76518171 eV

  energy without entropy =     -926.76518171  energy(sigma->0) =     -926.76518171


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




----------------------------------------- Iteration   17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.24: real time    1.25

 eigenvalue-minimisations  :  4721
 total energy-change (2. order) : 0.1365275E-04  (-0.6856856E-05)
 number of electron     855.9999957 magnetization 
 augmentation part      122.1760861 magnetization 

 Broyden mixing:
  rms(total) = 0.92721E-03    rms(broyden)= 0.92651E-03
  rms(prec ) = 0.97185E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3890
  2.3806  1.1198  1.1198  0.9358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.60243596
  -Hartree energ DENC   =    -17777.85890565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.33537274
  PAW double counting   =    101332.43438811  -101326.58582767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.41201319
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.76516806 eV

  energy without entropy =     -926.76516806  energy(sigma->0) =     -926.76516806


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




----------------------------------------- Iteration   17(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4257
 total energy-change (2. order) :-0.8576899E-07  (-0.7617958E-06)
 number of electron     855.9999957 magnetization 
 augmentation part      122.1760861 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.60243596
  -Hartree energ DENC   =    -17777.86822440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.33560055
  PAW double counting   =    101330.16646283  -101324.31563296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.40519178
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.76516815 eV

  energy without entropy =     -926.76516815  energy(sigma->0) =     -926.76516815


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




 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 -71.2450       2 -71.5883       3 -71.6928       4 -71.3631       5 -71.9366
       6 -71.2816       7 -71.2450       8 -71.5882       9 -71.6928      10 -71.3631
      11 -71.9366      12 -71.2816      13 -71.2450      14 -71.5882      15 -71.6928
      16 -71.3631      17 -71.9366      18 -71.2816      19 -71.3303      20 -71.9743
      21 -71.3478      22 -71.2229      23 -71.6964      24 -71.5286      25 -71.3303
      26 -71.9743      27 -71.3478      28 -71.2229      29 -71.6964      30 -71.5286
      31 -71.3303      32 -71.9743      33 -71.3478      34 -71.2229      35 -71.6964
      36 -71.5286      37 -71.4643      38 -71.8526      39 -71.8167      40 -71.5617
      41 -72.2231      42 -71.5369      43 -71.4643      44 -71.8526      45 -71.8167
      46 -71.5617      47 -72.2231      48 -71.5370      49 -71.4643      50 -71.8526
      51 -71.8167      52 -71.5617      53 -72.2231      54 -71.5370      55 -71.4309
      56 -71.8492      57 -71.8013      58 -71.5441      59 -72.3557      60 -71.5150
      61 -71.4309      62 -71.8492      63 -71.8013      64 -71.5440      65 -72.3557
      66 -71.5150      67 -71.4309      68 -71.8492      69 -71.8013      70 -71.5440
      71 -72.3557      72 -71.5150      73 -70.9169      74 -71.1546      75 -71.0518
      76 -71.3993      77 -70.9881      78 -44.3314      79 -44.6917      80 -44.6099
      81 -44.4570      82 -45.3518      83 -44.4230      84 -44.3314      85 -44.6917
      86 -44.6099      87 -44.4571      88 -45.3518      89 -44.4230      90 -44.3314
      91 -44.6917      92 -44.6099      93 -44.4570      94 -45.3518      95 -44.4230
      96 -44.8702      97 -45.2148      98 -44.6881      99 -44.8381     100 -45.0760
     101 -44.5850     102 -44.6845     103 -45.1644     104 -44.9073     105 -44.6056
     106 -45.1029     107 -44.7558     108 -86.2755     109 -86.6756     110 -86.6364
     111 -86.3826     112 -87.0429     113 -86.3536     114 -86.2755     115 -86.6756
     116 -86.6364     117 -86.3826     118 -87.0429     119 -86.3536     120 -86.2755
     121 -86.6756     122 -86.6364     123 -86.3826     124 -87.0429     125 -86.3536
     126 -35.8163     127 -36.2863     128 -35.6722     129 -35.6452     130 -35.8189
 
 
 
 E-fermi :   2.2645     XC(G=0):  -9.9330     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4882      2.00000
      2     -36.4875      2.00000
      3     -36.4875      2.00000
      4     -36.3338      2.00000
      5     -36.2788      2.00000
      6     -36.2329      2.00000
      7     -36.1981      2.00000
      8     -36.0152      2.00000
      9     -35.9788      2.00000
     10     -35.9566      2.00000
     11     -35.8741      2.00000
     12     -35.8190      2.00000
     13     -35.8161      2.00000
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    256      -2.4637      2.00000
    257      -2.4471      2.00000
    258      -2.4214      2.00000
    259      -2.3993      2.00000
    260      -2.3623      2.00000
    261      -2.3598      2.00000
    262      -2.3486      2.00000
    263      -2.3019      2.00000
    264      -2.2808      2.00000
    265      -2.2342      2.00000
    266      -2.2197      2.00000
    267      -2.2038      2.00000
    268      -2.1886      2.00000
    269      -2.1536      2.00000
    270      -2.1280      2.00000
    271      -2.0905      2.00000
    272      -2.0496      2.00000
    273      -1.9563      2.00000
    274      -1.6403      2.00000
    275      -1.3972      2.00000
    276      -1.3347      2.00000
    277      -1.2257      2.00000
    278      -1.1707      2.00000
    279      -1.1489      2.00000
    280      -1.0763      2.00000
    281      -1.0190      2.00000
    282      -0.9884      2.00000
    283      -0.9348      2.00000
    284      -0.9155      2.00000
    285      -0.8736      2.00000
    286      -0.8644      2.00000
    287      -0.8583      2.00000
    288      -0.8236      2.00000
    289      -0.8131      2.00000
    290      -0.8043      2.00000
    291      -0.7602      2.00000
    292      -0.7422      2.00000
    293      -0.7307      2.00000
    294      -0.7103      2.00000
    295      -0.7009      2.00000
    296      -0.6869      2.00000
    297      -0.6603      2.00000
    298      -0.6455      2.00000
    299      -0.6051      2.00000
    300      -0.5939      2.00000
    301      -0.5787      2.00000
    302      -0.5530      2.00000
    303      -0.5489      2.00000
    304      -0.5339      2.00000
    305      -0.4962      2.00000
    306      -0.4756      2.00000
    307      -0.4488      2.00000
    308      -0.4346      2.00000
    309      -0.4216      2.00000
    310      -0.4063      2.00000
    311      -0.3871      2.00000
    312      -0.3730      2.00000
    313      -0.3567      2.00000
    314      -0.3458      2.00000
    315      -0.3402      2.00000
    316      -0.3207      2.00000
    317      -0.3122      2.00000
    318      -0.3008      2.00000
    319      -0.2905      2.00000
    320      -0.2804      2.00000
    321      -0.2546      2.00000
    322      -0.2405      2.00000
    323      -0.2317      2.00000
    324      -0.2070      2.00000
    325      -0.1989      2.00000
    326      -0.1832      2.00000
    327      -0.1755      2.00000
    328      -0.1576      2.00000
    329      -0.1519      2.00000
    330      -0.1222      2.00000
    331      -0.0998      2.00000
    332      -0.0599      2.00000
    333      -0.0429      2.00000
    334      -0.0332      2.00000
    335      -0.0237      2.00000
    336      -0.0028      2.00000
    337       0.0200      2.00000
    338       0.0249      2.00000
    339       0.0412      2.00000
    340       0.0695      2.00000
    341       0.1081      2.00000
    342       0.1213      2.00000
    343       0.1503      2.00000
    344       0.1652      2.00000
    345       0.1802      2.00000
    346       0.2001      2.00000
    347       0.2229      2.00000
    348       0.2379      2.00000
    349       0.2598      2.00000
    350       0.3091      2.00000
    351       0.3143      2.00000
    352       0.3509      2.00000
    353       0.3676      2.00000
    354       0.3948      2.00000
    355       0.4292      2.00000
    356       0.4547      2.00000
    357       0.4664      2.00000
    358       0.5016      2.00000
    359       0.5284      2.00000
    360       0.5417      2.00000
    361       0.5525      2.00000
    362       0.6247      2.00000
    363       0.6621      2.00000
    364       0.6912      2.00000
    365       0.6973      2.00000
    366       0.6995      2.00000
    367       0.7417      2.00000
    368       0.8136      2.00000
    369       0.8404      2.00000
    370       0.8655      2.00000
    371       0.8707      2.00000
    372       0.9140      2.00000
    373       0.9312      2.00000
    374       0.9506      2.00000
    375       1.0112      2.00000
    376       1.0329      2.00000
    377       1.0521      2.00000
    378       1.0743      2.00000
    379       1.0921      2.00000
    380       1.1164      2.00000
    381       1.1416      2.00000
    382       1.1524      2.00000
    383       1.1762      2.00000
    384       1.1799      2.00000
    385       1.2012      2.00000
    386       1.2087      2.00000
    387       1.2280      2.00000
    388       1.2399      2.00000
    389       1.2518      2.00000
    390       1.2747      2.00000
    391       1.2790      2.00000
    392       1.3111      2.00000
    393       1.3236      2.00000
    394       1.3431      2.00000
    395       1.3531      2.00000
    396       1.3570      2.00000
    397       1.3764      2.00000
    398       1.3924      2.00000
    399       1.4135      2.00000
    400       1.4309      2.00000
    401       1.4408      2.00000
    402       1.4461      2.00000
    403       1.4701      2.00000
    404       1.4799      2.00000
    405       1.4872      2.00000
    406       1.4995      2.00000
    407       1.5245      2.00000
    408       1.5412      2.00000
    409       1.5708      2.00000
    410       1.5791      2.00000
    411       1.5825      2.00000
    412       1.5897      2.00000
    413       1.6230      2.00000
    414       1.6401      2.00000
    415       1.6668      2.00000
    416       1.6741      2.00000
    417       1.6997      2.00000
    418       1.7223      2.00000
    419       1.7427      2.00000
    420       1.7622      2.00000
    421       1.7720      2.00000
    422       1.7953      2.00000
    423       1.8200      2.00000
    424       1.8594      2.00000
    425       1.9178      2.00000
    426       1.9461      2.00000
    427       1.9771      2.00000
    428       2.0336      2.00000
    429       6.1415      0.00000
    430       7.6814      0.00000
    431       7.8417      0.00000
    432       7.8950      0.00000
    433       7.9130      0.00000
    434       8.0236      0.00000
    435       8.1779      0.00000
    436       8.2095      0.00000
    437       8.2605      0.00000
    438       8.3152      0.00000
    439       8.3795      0.00000
    440       8.4085      0.00000
    441       8.4954      0.00000
    442       8.4969      0.00000
    443       8.5352      0.00000
    444       8.5561      0.00000
    445       8.6110      0.00000
    446       8.6237      0.00000
    447       8.6411      0.00000
    448       8.6493      0.00000
    449       8.6758      0.00000
    450       8.6955      0.00000
    451       8.7381      0.00000
    452       8.7839      0.00000
    453       8.7928      0.00000
    454       8.8230      0.00000
    455       8.8395      0.00000
    456       8.8523      0.00000
    457       8.8749      0.00000
    458       8.8804      0.00000
    459       8.9054      0.00000
    460       8.9177      0.00000
    461       8.9445      0.00000
    462       8.9584      0.00000
    463       8.9902      0.00000
    464       9.0095      0.00000
    465       9.0222      0.00000
    466       9.0454      0.00000
    467       9.0611      0.00000
    468       9.0818      0.00000
    469       9.1097      0.00000
    470       9.1176      0.00000
    471       9.1369      0.00000
    472       9.1614      0.00000
    473       9.1707      0.00000
    474       9.1866      0.00000
    475       9.2010      0.00000
    476       9.2220      0.00000
    477       9.2290      0.00000
    478       9.2334      0.00000
    479       9.2538      0.00000
    480       9.2730      0.00000
    481       9.2954      0.00000
    482       9.3088      0.00000
    483       9.3171      0.00000
    484       9.3186      0.00000
    485       9.3510      0.00000
    486       9.3649      0.00000
    487       9.3744      0.00000
    488       9.3865      0.00000
    489       9.3919      0.00000
    490       9.4273      0.00000
    491       9.4332      0.00000
    492       9.4375      0.00000
    493       9.4813      0.00000
    494       9.4864      0.00000
    495       9.5024      0.00000
    496       9.5103      0.00000
    497       9.5138      0.00000
    498       9.5349      0.00000
    499       9.5477      0.00000
    500       9.5603      0.00000
    501       9.5732      0.00000
    502       9.5800      0.00000
    503       9.5999      0.00000
    504       9.6062      0.00000
    505       9.6218      0.00000
    506       9.6421      0.00000
    507       9.6579      0.00000
    508       9.6630      0.00000
    509       9.6715      0.00000
    510       9.6919      0.00000
    511       9.7015      0.00000
    512       9.7137      0.00000
    513       9.7377      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
 12.335 -15.021   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.021  18.312  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.512   0.026   0.020  10.232  -0.034  -0.026
 -0.065   0.083   0.026  -8.591  -0.053  -0.034  10.337   0.071
 -0.043   0.054   0.020  -0.053  -8.543  -0.026   0.071  10.273
 -0.029   0.037  10.232  -0.034  -0.026 -12.147   0.046   0.035
  0.082  -0.105  -0.034  10.337   0.071   0.046 -12.288  -0.095
  0.054  -0.069  -0.026   0.071  10.273   0.035  -0.095 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.086   0.248   0.164  -0.037   0.109   0.072
  0.522   0.137  -0.081   0.232   0.152  -0.020   0.060   0.040
 -0.086  -0.081   2.210  -0.037  -0.043   0.262  -0.036  -0.030
  0.248   0.232  -0.037   2.378   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16665.03687-16665.05064-15215.97186    -0.00584    -0.00095     0.00286
  Hartree  5661.69847  5661.68915  6454.50215    -0.00360    -0.00032     0.00107
  E(xc)   -4017.30660 -4017.30675 -4012.36354    -0.00012    -0.00000     0.00000
  Local   -2127.45657 -2127.43640 -4307.54659     0.00665     0.00122    -0.00371
  n-local -2152.95449 -2152.95412 -2168.60567     0.00083    -0.00010     0.00012
  augment  1156.34686  1156.34891  1158.81325     0.00134    -0.00000     0.00000
  Kinetic 14975.21949 14975.21842 14922.66384    -0.00043     0.00002    -0.00014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.50992   -49.51163   -48.52860    -0.00117    -0.00013     0.00020
  in kB     -48.41441   -48.41609   -47.45481    -0.00114    -0.00013     0.00020
  external pressure =      -48.10 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 0.404E+01 0.108E+03   -.111E+03 0.537E+01 -.134E+03   0.175E+02 -.940E+01 0.267E+02   -.134E-03 -.190E-03 -.167E-02
   0.953E+02 0.751E+01 0.790E+02   -.113E+03 0.151E+01 -.107E+03   0.181E+02 -.901E+01 0.277E+02   0.297E-03 0.418E-03 -.932E-03
   0.136E+03 0.111E+02 0.125E+03   -.154E+03 -.132E+01 -.150E+03   0.178E+02 -.968E+01 0.252E+02   -.236E-02 -.366E-03 0.932E-03
   -.875E+02 0.527E+00 -.121E+03   0.103E+03 -.114E+02 0.148E+03   -.159E+02 0.109E+02 -.267E+02   0.355E-03 -.241E-04 0.717E-03
   -.153E+03 -.170E+02 -.770E+02   0.170E+03 0.715E+01 0.105E+03   -.175E+02 0.975E+01 -.282E+02   -.407E-02 -.128E-02 0.366E-02
   -.877E+02 -.136E+01 -.899E+02   0.104E+03 -.922E+01 0.118E+03   -.165E+02 0.106E+02 -.277E+02   0.498E-03 -.530E-03 -.107E-02
   -.503E+02 0.791E+02 0.108E+03   0.509E+02 -.989E+02 -.134E+03   -.584E+00 0.198E+02 0.267E+02   0.230E-03 -.206E-04 -.167E-02
   -.542E+02 0.788E+02 0.790E+02   0.554E+02 -.990E+02 -.107E+03   -.126E+01 0.202E+02 0.277E+02   -.510E-03 0.505E-04 -.930E-03
   -.776E+02 0.112E+03 0.125E+03   0.780E+02 -.133E+03 -.150E+03   -.532E+00 0.203E+02 0.252E+02   0.149E-02 -.185E-02 0.937E-03
   0.433E+02 -.760E+02 -.121E+03   -.418E+02 0.953E+02 0.148E+03   -.145E+01 -.192E+02 -.267E+02   -.158E-03 0.319E-03 0.718E-03
   0.910E+02 -.124E+03 -.770E+02   -.914E+02 0.144E+03 0.105E+03   0.320E+00 -.201E+02 -.282E+02   0.314E-02 -.289E-02 0.366E-02
   0.450E+02 -.753E+02 -.899E+02   -.442E+02 0.949E+02 0.118E+03   -.876E+00 -.196E+02 -.277E+02   0.210E-03 0.695E-03 -.107E-02
   -.433E+02 -.831E+02 0.108E+03   0.602E+02 0.935E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   -.965E-04 0.210E-03 -.167E-02
   -.412E+02 -.863E+02 0.790E+02   0.580E+02 0.975E+02 -.107E+03   -.169E+02 -.112E+02 0.277E+02   0.212E-03 -.468E-03 -.927E-03
   -.584E+02 -.123E+03 0.125E+03   0.758E+02 0.134E+03 -.150E+03   -.173E+02 -.106E+02 0.252E+02   0.857E-03 0.222E-02 0.927E-03
   0.442E+02 0.755E+02 -.121E+03   -.616E+02 -.839E+02 0.148E+03   0.174E+02 0.836E+01 -.267E+02   -.199E-03 -.295E-03 0.718E-03
   0.617E+02 0.141E+03 -.770E+02   -.790E+02 -.151E+03 0.105E+03   0.172E+02 0.103E+02 -.282E+02   0.932E-03 0.417E-02 0.366E-02
   0.427E+02 0.767E+02 -.899E+02   -.601E+02 -.857E+02 0.118E+03   0.174E+02 0.904E+01 -.277E+02   -.708E-03 -.165E-03 -.107E-02
   -.939E+02 -.553E+01 0.917E+02   0.112E+03 -.373E+01 -.119E+03   -.178E+02 0.924E+01 0.273E+02   0.479E-03 -.364E-03 0.128E-02
   -.152E+03 -.175E+02 0.655E+02   0.171E+03 0.882E+01 -.931E+02   -.187E+02 0.866E+01 0.275E+02   -.371E-02 -.141E-02 -.228E-02
   -.940E+02 -.369E+01 0.124E+03   0.111E+03 -.589E+01 -.151E+03   -.171E+02 0.957E+01 0.263E+02   0.334E-03 0.148E-03 -.220E-02
   0.873E+02 -.831E-01 -.106E+03   -.104E+03 0.108E+02 0.133E+03   0.162E+02 -.107E+02 -.271E+02   -.767E-04 -.823E-04 0.209E-02
   0.120E+03 0.554E+01 -.127E+03   -.137E+03 0.530E+01 0.153E+03   0.168E+02 -.108E+02 -.259E+02   -.190E-02 -.329E-04 0.622E-04
   0.908E+02 0.353E+01 -.771E+02   -.108E+03 0.684E+01 0.105E+03   0.170E+02 -.104E+02 -.282E+02   -.515E-03 0.734E-03 0.191E-04
   0.517E+02 -.786E+02 0.917E+02   -.526E+02 0.986E+02 -.119E+03   0.896E+00 -.200E+02 0.273E+02   0.765E-04 0.596E-03 0.128E-02
   0.910E+02 -.123E+03 0.655E+02   -.929E+02 0.143E+03 -.931E+02   0.187E+01 -.206E+02 0.275E+02   0.307E-02 -.251E-02 -.228E-02
   0.502E+02 -.795E+02 0.124E+03   -.504E+02 0.992E+02 -.151E+03   0.259E+00 -.196E+02 0.263E+02   -.297E-03 0.212E-03 -.220E-02
   -.436E+02 0.756E+02 -.106E+03   0.424E+02 -.950E+02 0.133E+03   0.115E+01 0.194E+02 -.271E+02   0.110E-03 -.263E-04 0.209E-02
   -.649E+02 0.101E+03 -.127E+03   0.639E+02 -.121E+03 0.153E+03   0.951E+00 0.199E+02 -.259E+02   0.978E-03 -.163E-02 0.602E-04
   -.485E+02 0.769E+02 -.771E+02   0.480E+02 -.968E+02 0.105E+03   0.453E+00 0.199E+02 -.282E+02   -.378E-03 -.810E-03 0.222E-04
   0.422E+02 0.841E+02 0.917E+02   -.591E+02 -.949E+02 -.119E+03   0.169E+02 0.108E+02 0.273E+02   -.555E-03 -.232E-03 0.128E-02
   0.606E+02 0.140E+03 0.655E+02   -.776E+02 -.152E+03 -.931E+02   0.169E+02 0.119E+02 0.275E+02   0.642E-03 0.392E-02 -.228E-02
   0.438E+02 0.832E+02 0.124E+03   -.606E+02 -.933E+02 -.151E+03   0.168E+02 0.100E+02 0.263E+02   -.366E-04 -.363E-03 -.220E-02
   -.437E+02 -.756E+02 -.106E+03   0.611E+02 0.843E+02 0.133E+03   -.174E+02 -.870E+01 -.271E+02   -.324E-04 0.108E-03 0.209E-02
   -.553E+02 -.107E+03 -.127E+03   0.731E+02 0.116E+03 0.153E+03   -.177E+02 -.914E+01 -.259E+02   0.918E-03 0.166E-02 0.591E-04
   -.423E+02 -.804E+02 -.771E+02   0.598E+02 0.899E+02 0.105E+03   -.175E+02 -.957E+01 -.282E+02   0.893E-03 0.801E-04 0.185E-04
   -.638E+02 -.248E+02 0.125E+01   0.896E+02 0.441E+02 -.116E+01   -.257E+02 -.193E+02 -.799E-01   0.113E-02 0.104E-02 0.251E-03
   -.649E+02 -.216E+02 -.239E+02   0.906E+02 0.407E+02 0.235E+02   -.258E+02 -.191E+02 0.433E+00   -.562E-03 -.595E-03 -.179E-02
   -.655E+02 -.191E+02 0.239E+02   0.912E+02 0.381E+02 -.234E+02   -.258E+02 -.190E+02 -.537E+00   -.549E-03 -.537E-03 0.147E-02
   0.644E+02 0.255E+02 -.159E+02   -.902E+02 -.448E+02 0.160E+02   0.257E+02 0.193E+02 -.456E-01   0.449E-04 -.178E-03 0.124E-02
   0.586E+02 0.104E+02 -.326E+01   -.827E+02 -.316E+02 0.335E+01   0.242E+02 0.213E+02 -.100E+00   0.207E-02 0.552E-03 0.110E-02
   0.641E+02 0.249E+02 0.181E+02   -.898E+02 -.441E+02 -.180E+02   0.257E+02 0.192E+02 -.104E+00   0.535E-04 -.326E-03 -.244E-02
   0.534E+02 -.429E+02 0.125E+01   -.830E+02 0.556E+02 -.116E+01   0.296E+02 -.127E+02 -.799E-01   -.146E-02 0.457E-03 0.250E-03
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 -----------------------------------------------------------------------------------------------
   -.765E-03 -.118E-03 -.124E+03   0.419E-12 0.375E-13 0.270E-12   0.813E-03 0.290E-04 0.124E+03   -.322E-04 -.112E-04 -.127E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83960      0.68093      0.42332        -0.004667      0.003313      0.013535
      2.82391      0.67241      7.35895         0.041440      0.008889     -0.006846
      2.85841      0.68623     14.22816         0.025157      0.051010     -0.052052
      1.86377      7.53773      6.38456         0.016590     -0.001063      0.017582
      2.01997      7.58340     13.27576         0.118611     -0.053409      0.030537
      1.87474      7.55143     20.20293         0.022680     -0.017430      0.010335
      7.54267      2.11869      0.42333        -0.000548     -0.005687      0.013553
      7.55789      2.10937      7.35895        -0.028427      0.031592     -0.006649
      7.52867      2.13234     14.22817        -0.056759     -0.003726     -0.052081
     -2.68368      6.11761      6.38456        -0.007377      0.014912      0.017601
     -2.80133      6.23005     13.27576        -0.013051      0.129442      0.030543
     -2.70103      6.12027     20.20293         0.003761      0.028384      0.010366
      3.94598      5.47279      0.42333         0.005207      0.002386      0.013537
      3.94645      5.49064      7.35895        -0.013142     -0.040419     -0.006641
      3.94116      5.45384     14.22816         0.031601     -0.047290     -0.052073
      0.81991      2.88947      6.38456        -0.009211     -0.013844      0.017588
      0.78136      2.73136     13.27576        -0.105571     -0.076007      0.030525
      0.82629      2.87311     20.20293        -0.026444     -0.010933      0.010327
      1.94052      7.59657      3.88288         0.018677     -0.018017     -0.006602
      2.07843      7.62320     10.80935         0.121661     -0.049241     -0.062781
      1.93110      7.58410     17.69934         0.020215     -0.003226     -0.006188
      2.90562      0.72647      2.92753        -0.003797     -0.002316     -0.015510
      2.91719      0.72437      9.85963         0.022847      0.052619      0.070705
      2.89336      0.71511     16.72916         0.030622      0.015556      0.022933
     -2.77302      6.15467      3.88288         0.006260      0.025196     -0.006600
     -2.86504      6.26079     10.80936        -0.018184      0.129964     -0.062780
     -2.75751      6.15275     17.69935        -0.007299      0.019122     -0.006185
      7.47020      2.15311      2.92753         0.003888     -0.002136     -0.015490
      7.46624      2.16418      9.85963        -0.057038     -0.006601      0.070835
      7.48617      2.14817     16.72916        -0.028771      0.018737      0.022942
      0.83248      2.79358      3.88288        -0.024927     -0.007164     -0.006582
      0.78660      2.66082     10.80935        -0.103464     -0.080711     -0.062761
      0.82640      2.80797     17.69934        -0.012923     -0.015904     -0.006211
      3.95240      5.39283      2.92753        -0.000098      0.004447     -0.015499
      3.94480      5.38386      9.85963         0.034240     -0.046085      0.070833
      3.94870      5.40913     16.72916        -0.001850     -0.034298      0.022922
     -0.84764      4.02771      1.67327         0.064468      0.039332      0.002734
     -0.84203      4.02679      8.60524        -0.039909     -0.009246      0.027160
     -0.84227      4.02908     15.47292        -0.031801     -0.016562     -0.031045
      5.62285      4.24500      5.14003        -0.022303     -0.000496      0.015465
      5.62178      4.26146     12.03972         0.132405      0.048662     -0.012833
      5.62211      4.24493     18.94062        -0.027373     -0.001489     -0.003805
      1.71179      5.52447      1.67326        -0.066304      0.036183      0.002730
      1.70979      5.52979      8.60524         0.027968     -0.029954      0.027154
      1.70792      5.52844     15.47291         0.030258     -0.019269     -0.031044
      3.06445      2.74704      5.14002         0.011564     -0.019064      0.015474
      3.05073      2.73788     12.03972        -0.108328      0.090341     -0.012830
      3.06489      2.74643     18.94062         0.014995     -0.022971     -0.003812
     -0.86416      6.99263      1.67327         0.001819     -0.075524      0.002728
     -0.86777      6.98824      8.60524         0.011942      0.039263      0.027164
     -0.86566      6.98730     15.47292         0.001561      0.035840     -0.031045
      5.64094      1.28037      5.14003         0.010724      0.019540      0.015467
      5.65572      1.27307     12.03972        -0.024042     -0.139027     -0.012817
      5.64124      1.28105     18.94062         0.012400      0.024465     -0.003807
      5.02666      1.02835      1.62930        -0.005784      0.020715      0.001211
      5.02342      1.02755      8.56146         0.101282      0.013683     -0.071145
      5.02951      1.02179     15.43460         0.120121      0.056767      0.070224
     -0.25232      7.24533      5.08648        -0.008306     -0.031859     -0.017433
     -0.11377      7.19176     11.99937         0.041773      0.166081      0.017850
     -0.25103      7.24574     18.90590        -0.003460     -0.033216      0.019366
      6.14825      3.83904      1.62930        -0.015076     -0.015361      0.001213
      6.15057      3.83663      8.56146        -0.062562      0.080920     -0.071166
      6.15250      3.84479     15.43459        -0.109234      0.075641      0.070226
     -1.37241      4.43123      5.08647         0.031729      0.008746     -0.017440
     -1.39528      4.57801     11.99937        -0.164736     -0.046855      0.017836
     -1.37341      4.43215     18.90590         0.030529      0.013607      0.019358
      3.15333      3.40502      1.62930         0.020847     -0.005315      0.001212
      3.15426      3.40823      8.56146        -0.038780     -0.094635     -0.071172
      3.14623      3.40583     15.43460        -0.010888     -0.132424      0.070224
      1.62472      4.86826      5.08648        -0.023445      0.023098     -0.017437
      1.50904      4.77506     11.99937         0.122972     -0.119257      0.017825
      1.62443      4.86694     18.90590        -0.027048      0.019618      0.019350
      0.00000     -0.00000      1.90132         0.000000      0.000000     -0.016008
     -4.77608      8.27241     15.74766         0.000002      0.000004      0.174339
     -0.00000      0.00000      5.36168         0.000005      0.000002     -0.074371
      0.00000     -0.00000      8.78986        -0.000001      0.000002     -0.110569
     -0.00000      0.00000     19.17630         0.000003     -0.000001      0.040336
      1.19517      2.07234      1.65383         0.008847     -0.007294     -0.003598
      1.18893      2.06565      8.52668         0.001807      0.014352     -0.055881
      1.18519      2.04703     15.51369         0.002624     -0.000126      0.045512
      3.58293      6.20104      5.09353        -0.007287     -0.013124     -0.027310
      3.45736      5.92646     12.03666         0.111480      0.084454     -0.003503
      3.58017      6.19941     18.94864        -0.003341     -0.004828      0.022714
      7.15987     -0.00113      1.65383         0.001899      0.011315     -0.003596
      7.16879     -0.00318      8.52668        -0.013336     -0.005609     -0.055889
      7.18678      0.00289     15.51369        -0.001197      0.002332      0.045520
      2.39042      0.00239      5.09353         0.015004      0.000251     -0.027312
      2.69101      0.03094     12.03666        -0.128875      0.054302     -0.003527
      2.39322      0.00082     18.94864         0.005850     -0.000478      0.022716
     -3.57896      6.20119      1.65383        -0.010746     -0.004008     -0.003594
     -3.58164      6.20994      8.52668         0.011531     -0.008745     -0.055890
     -3.59589      6.22249     15.51370        -0.001415     -0.002209      0.045518
     -1.19728      2.06897      5.09353        -0.007729      0.012870     -0.027311
     -1.37230      2.31502     12.03666         0.017426     -0.138758     -0.003542
     -1.19732      2.07218     18.94864        -0.002514      0.005309      0.022724
     -0.00000      5.51494      6.81821         0.000000      0.000002     -0.023493
     -0.00000      5.51494     13.80248         0.000002     -0.000004      0.114579
     -0.00000      5.51494     20.67873         0.000003     -0.000003      0.013495
      4.77608      2.75747      6.81272         0.000009      0.000003     -0.106404
      4.77608      2.75747     13.77564         0.000001     -0.000001      0.050008
      4.77608      2.75747     20.65798        -0.000003      0.000002     -0.010058
      4.77608      2.75747      3.38151        -0.000004     -0.000003     -0.000668
      4.77608      2.75747     10.26460        -0.000003     -0.000001     -0.013968
      4.77608      2.75747     17.23208         0.000001      0.000007      0.085824
      0.00000      5.51494      3.36282        -0.000003     -0.000002     -0.036358
      0.00000      5.51494     10.24703        -0.000000     -0.000002     -0.132259
      0.00000      5.51494     17.21927         0.000003      0.000002      0.025125
      3.67220      0.24982      1.66326         0.006971      0.059297      0.003384
      3.67155      0.24888      8.58436        -0.031283     -0.116055     -0.035877
      3.67666      0.24884     15.48027        -0.007502     -0.134531      0.008060
      1.10303      8.02122      5.11641        -0.028299      0.037481      0.066381
      1.21653      8.02736     12.03071         0.075644      0.142184      0.026512
      1.10457      8.02171     18.94414        -0.041820      0.031120     -0.087872
      7.49971      3.05531      1.66327        -0.054736     -0.023618      0.003329
      7.50085      3.05522      8.58437         0.116159      0.030745     -0.036130
      7.49833      3.05966     15.48027         0.120240      0.060784      0.008079
     -2.72202      5.21705      5.11641        -0.018273     -0.043248      0.066370
     -2.78409      5.31228     12.03071        -0.160936     -0.005552      0.026537
     -2.72321      5.21814     18.94414        -0.006131     -0.051802     -0.087901
      3.15632      4.96728      1.66326         0.047832     -0.035715      0.003368
      3.15583      4.96831      8.58437        -0.084743      0.085250     -0.036133
      3.15325      4.96391     15.48027        -0.112750      0.073762      0.008089
      1.61899      3.30655      5.11640         0.046580      0.005796      0.066353
      1.56755      3.20519     12.03071         0.085234     -0.136621      0.026545
      1.61864      3.30497     18.94414         0.047882      0.020663     -0.087817
     -0.00000      0.00000      6.33767        -0.000003      0.000000      0.091389
      0.00000     -0.00000      9.76355         0.000003      0.000002      0.057998
     -0.00000      0.00000     20.15657        -0.000002      0.000002     -0.063284
     -4.77608      8.27241      2.87944         0.000002     -0.000000      0.008890
     -4.77607      8.27241     16.72879        -0.000002      0.000003     -0.050377
 -----------------------------------------------------------------------------------
    total drift:                                0.000016     -0.000100     -0.005629


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.76516815 eV

  energy  without entropy=     -926.76516815  energy(sigma->0) =     -926.76516815
 
 d Force = 0.1804737E-02[-0.111E-04, 0.362E-02]  d Energy = 0.1803621E-02 0.112E-05
 d Force = 0.6832047E+00[ 0.675E+00, 0.691E+00]  d Ewald  = 0.6832044E+00 0.262E-06


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60895.62 KBytes
  max/ min on nodes  :       5700.12       4748.61

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.72: real time    9.77


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.59

 eigenvalue-minimisations  :  4122
 total energy-change (2. order) :-0.9492323E-03  (-0.1017477E+01)
 number of electron     855.9999968 magnetization 
 augmentation part      122.1759041 magnetization 

 Broyden mixing:
  rms(total) = 0.67328E-01    rms(broyden)= 0.66938E-01
  rms(prec ) = 0.69095E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48553.19062241
  -Hartree energ DENC   =    -17770.57478872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31394720
  PAW double counting   =    101329.58921310  -101323.73742483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.09069521
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.76611729 eV

  energy without entropy =     -926.76611729  energy(sigma->0) =     -926.76611729


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




----------------------------------------- Iteration   18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.2412831E-01  (-0.2905433E-01)
 number of electron     855.9999968 magnetization 
 augmentation part      122.1785331 magnetization 

 Broyden mixing:
  rms(total) = 0.32242E-01    rms(broyden)= 0.32117E-01
  rms(prec ) = 0.33999E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8292
  0.8292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48553.19062241
  -Hartree energ DENC   =    -17770.24161705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29357883
  PAW double counting   =    101330.76362046  -101324.92171414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.41774485
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.79024560 eV

  energy without entropy =     -926.79024560  energy(sigma->0) =     -926.79024560


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




----------------------------------------- Iteration   18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.28: real time    1.29

 eigenvalue-minimisations  :  5096
 total energy-change (2. order) : 0.2303683E-02  (-0.8979301E-03)
 number of electron     855.9999968 magnetization 
 augmentation part      122.1777906 magnetization 

 Broyden mixing:
  rms(total) = 0.22467E-01    rms(broyden)= 0.22454E-01
  rms(prec ) = 0.23783E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6030
  1.0558  2.1501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48553.19062241
  -Hartree energ DENC   =    -17770.34558495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30626675
  PAW double counting   =    101328.14217909  -101322.30272540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.32170855
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.78794192 eV

  energy without entropy =     -926.78794192  energy(sigma->0) =     -926.78794192


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




----------------------------------------- Iteration   18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.12: real time    1.12

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) : 0.3033176E-03  (-0.1229474E-02)
 number of electron     855.9999968 magnetization 
 augmentation part      122.1756701 magnetization 

 Broyden mixing:
  rms(total) = 0.12712E-01    rms(broyden)= 0.12700E-01
  rms(prec ) = 0.13569E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2054
  2.0042  0.9389  0.6731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48553.19062241
  -Hartree energ DENC   =    -17770.39596387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.32341212
  PAW double counting   =    101322.25793262  -101316.41951661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.28713401
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.78763860 eV

  energy without entropy =     -926.78763860  energy(sigma->0) =     -926.78763860


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




----------------------------------------- Iteration   18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.98: real time    0.98
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.38: real time    1.39

 eigenvalue-minimisations  :  5511
 total energy-change (2. order) : 0.4576538E-03  (-0.5172047E-04)
 number of electron     855.9999968 magnetization 
 augmentation part      122.1757688 magnetization 

 Broyden mixing:
  rms(total) = 0.70945E-02    rms(broyden)= 0.70942E-02
  rms(prec ) = 0.75723E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3715
  2.2167  1.1501  1.1501  0.9692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48553.19062241
  -Hartree energ DENC   =    -17770.32131003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31760485
  PAW double counting   =    101321.72434287  -101315.88537787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.35607191
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.78718095 eV

  energy without entropy =     -926.78718095  energy(sigma->0) =     -926.78718095


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




----------------------------------------- Iteration   18(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.18: real time    1.19

 eigenvalue-minimisations  :  4433
 total energy-change (2. order) : 0.3991458E-04  (-0.1408751E-03)
 number of electron     855.9999968 magnetization 
 augmentation part      122.1765945 magnetization 

 Broyden mixing:
  rms(total) = 0.28017E-02    rms(broyden)= 0.27931E-02
  rms(prec ) = 0.30053E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3108
  2.3205  1.1040  1.1040  1.0129  1.0129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48553.19062241
  -Hartree energ DENC   =    -17770.21895256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31092642
  PAW double counting   =    101319.19624307  -101313.35498777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.45400134
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.78714103 eV

  energy without entropy =     -926.78714103  energy(sigma->0) =     -926.78714103


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




----------------------------------------- Iteration   18(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.27: real time    1.28

 eigenvalue-minimisations  :  4885
 total energy-change (2. order) : 0.3009291E-04  (-0.6958742E-05)
 number of electron     855.9999968 magnetization 
 augmentation part      122.1764529 magnetization 

 Broyden mixing:
  rms(total) = 0.10074E-02    rms(broyden)= 0.10072E-02
  rms(prec ) = 0.10937E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4842
  2.4128  2.4128  1.0363  0.9412  1.0510  1.0510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48553.19062241
  -Hartree energ DENC   =    -17770.22573216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31254525
  PAW double counting   =    101319.23224368  -101313.39123735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.44856151
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.78711094 eV

  energy without entropy =     -926.78711094  energy(sigma->0) =     -926.78711094


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




----------------------------------------- Iteration   18(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.26: real time    1.27

 eigenvalue-minimisations  :  4842
 total energy-change (2. order) : 0.5458278E-06  (-0.1976184E-05)
 number of electron     855.9999968 magnetization 
 augmentation part      122.1764393 magnetization 

 Broyden mixing:
  rms(total) = 0.27115E-03    rms(broyden)= 0.27071E-03
  rms(prec ) = 0.30494E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3847
  2.6002  2.0586  1.0460  1.0460  0.9945  0.9945  0.9529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48553.19062241
  -Hartree energ DENC   =    -17770.20354585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31239504
  PAW double counting   =    101319.17057697  -101313.32908371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.47108399
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.78711039 eV

  energy without entropy =     -926.78711039  energy(sigma->0) =     -926.78711039


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




----------------------------------------- Iteration   18(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.63: real time    0.63
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.98: real time    0.98

 eigenvalue-minimisations  :  3110
 total energy-change (2. order) :-0.3787864E-07  (-0.3499378E-06)
 number of electron     855.9999968 magnetization 
 augmentation part      122.1764393 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48553.19062241
  -Hartree energ DENC   =    -17770.20283263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31258795
  PAW double counting   =    101319.14024474  -101313.29873329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.47200835
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.78711043 eV

  energy without entropy =     -926.78711043  energy(sigma->0) =     -926.78711043


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




 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 -71.2595       2 -71.5863       3 -71.6798       4 -71.3689       5 -71.9270
       6 -71.2877       7 -71.2595       8 -71.5863       9 -71.6798      10 -71.3689
      11 -71.9270      12 -71.2877      13 -71.2595      14 -71.5863      15 -71.6798
      16 -71.3689      17 -71.9270      18 -71.2877      19 -71.3377      20 -71.9639
      21 -71.3552      22 -71.2378      23 -71.6854      24 -71.5249      25 -71.3377
      26 -71.9639      27 -71.3552      28 -71.2378      29 -71.6854      30 -71.5249
      31 -71.3377      32 -71.9639      33 -71.3552      34 -71.2378      35 -71.6854
      36 -71.5249      37 -71.4786      38 -71.8533      39 -71.8193      40 -71.5748
      41 -72.1934      42 -71.5487      43 -71.4786      44 -71.8533      45 -71.8193
      46 -71.5748      47 -72.1934      48 -71.5487      49 -71.4786      50 -71.8533
      51 -71.8193      52 -71.5748      53 -72.1934      54 -71.5487      55 -71.4463
      56 -71.8318      57 -71.7869      58 -71.5516      59 -72.3270      60 -71.5249
      61 -71.4463      62 -71.8318      63 -71.7869      64 -71.5516      65 -72.3270
      66 -71.5249      67 -71.4463      68 -71.8318      69 -71.7869      70 -71.5516
      71 -72.3270      72 -71.5249      73 -70.9324      74 -71.1577      75 -71.0557
      76 -71.3963      77 -71.0002      78 -44.3469      79 -44.6829      80 -44.6034
      81 -44.4651      82 -45.3342      83 -44.4321      84 -44.3470      85 -44.6829
      86 -44.6034      87 -44.4651      88 -45.3343      89 -44.4321      90 -44.3470
      91 -44.6829      92 -44.6034      93 -44.4651      94 -45.3342      95 -44.4321
      96 -44.8795      97 -45.2073      98 -44.6944      99 -44.8269     100 -45.0697
     101 -44.5989     102 -44.7008     103 -45.1570     104 -44.8937     105 -44.6103
     106 -45.0993     107 -44.7652     108 -86.2905     109 -86.6681     110 -86.6294
     111 -86.3916     112 -87.0237     113 -86.3630     114 -86.2905     115 -86.6681
     116 -86.6294     117 -86.3916     118 -87.0237     119 -86.3630     120 -86.2905
     121 -86.6681     122 -86.6294     123 -86.3916     124 -87.0237     125 -86.3630
     126 -35.8105     127 -36.2724     128 -35.6907     129 -35.6588     130 -35.8258
 
 
 
 E-fermi :   2.2704     XC(G=0):  -9.9332     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4700      2.00000
      2     -36.4693      2.00000
      3     -36.4693      2.00000
      4     -36.3264      2.00000
      5     -36.2704      2.00000
      6     -36.2292      2.00000
      7     -36.1907      2.00000
      8     -36.0024      2.00000
      9     -35.9878      2.00000
     10     -35.9461      2.00000
     11     -35.8833      2.00000
     12     -35.8107      2.00000
     13     -35.8095      2.00000
     14     -35.8077      2.00000
     15     -35.8077      2.00000
     16     -35.8042      2.00000
     17     -35.7318      2.00000
     18     -35.7292      2.00000
     19     -35.7286      2.00000
     20     -35.7286      2.00000
     21     -35.7166      2.00000
     22     -35.5894      2.00000
     23     -35.5867      2.00000
     24     -35.5867      2.00000
     25     -35.5570      2.00000
     26     -35.5543      2.00000
     27     -35.5543      2.00000
     28     -35.4723      2.00000
     29     -35.4696      2.00000
     30     -35.4696      2.00000
     31     -18.7414      2.00000
     32     -18.7199      2.00000
     33     -18.7199      2.00000
     34     -18.4217      2.00000
     35     -18.3778      2.00000
     36     -18.3778      2.00000
     37     -18.3630      2.00000
     38     -18.3000      2.00000
     39     -18.3000      2.00000
     40     -18.1251      2.00000
     41     -18.0956      2.00000
     42     -18.0698      2.00000
     43     -18.0698      2.00000
     44     -18.0381      2.00000
     45     -18.0381      2.00000
     46     -17.9874      2.00000
     47     -17.9077      2.00000
     48     -17.9077      2.00000
     49     -17.8174      2.00000
     50     -17.7810      2.00000
     51     -17.7810      2.00000
     52     -17.7605      2.00000
     53     -17.6244      2.00000
     54     -17.5807      2.00000
     55     -17.5558      2.00000
     56     -17.5558      2.00000
     57     -17.5239      2.00000
     58     -17.4850      2.00000
     59     -17.4850      2.00000
     60     -17.4316      2.00000
     61     -17.4316      2.00000
     62     -17.4014      2.00000
     63     -17.4014      2.00000
     64     -17.3393      2.00000
     65     -17.2849      2.00000
     66     -17.2708      2.00000
     67     -17.2708      2.00000
     68     -17.2433      2.00000
     69     -17.2401      2.00000
     70     -17.2401      2.00000
     71     -17.2202      2.00000
     72     -17.1902      2.00000
     73     -17.1369      2.00000
     74     -17.1232      2.00000
     75     -17.1232      2.00000
     76     -17.1129      2.00000
     77     -17.1100      2.00000
     78     -17.1100      2.00000
     79     -17.0901      2.00000
     80     -17.0513      2.00000
     81     -17.0513      2.00000
     82     -17.0482      2.00000
     83     -17.0165      2.00000
     84     -17.0165      2.00000
     85     -16.9979      2.00000
     86     -16.9979      2.00000
     87     -16.9917      2.00000
     88     -16.9835      2.00000
     89     -16.9835      2.00000
     90     -16.9562      2.00000
     91     -16.9421      2.00000
     92     -16.9421      2.00000
     93     -16.9320      2.00000
     94     -16.9211      2.00000
     95     -16.8957      2.00000
     96     -16.8957      2.00000
     97     -16.8855      2.00000
     98     -16.8855      2.00000
     99     -16.8727      2.00000
    100     -16.8662      2.00000
    101     -16.8640      2.00000
    102     -16.8640      2.00000
    103     -16.8237      2.00000
    104     -16.8237      2.00000
    105     -16.8063      2.00000
    106     -16.8063      2.00000
    107     -16.8045      2.00000
    108     -16.7934      2.00000
    109     -16.7745      2.00000
    110     -16.7667      2.00000
    111     -16.7667      2.00000
    112     -16.7373      2.00000
    113     -16.7293      2.00000
    114     -16.7293      2.00000
    115     -16.7255      2.00000
    116     -16.7149      2.00000
    117     -16.7149      2.00000
    118     -16.7040      2.00000
    119     -16.7040      2.00000
    120     -16.6796      2.00000
    121     -16.6796      2.00000
    122     -16.6404      2.00000
    123     -16.6404      2.00000
    124     -16.6246      2.00000
    125     -16.6141      2.00000
    126     -16.5977      2.00000
    127     -16.5977      2.00000
    128     -16.5892      2.00000
    129     -16.5850      2.00000
    130     -16.5850      2.00000
    131     -16.5104      2.00000
    132     -16.5104      2.00000
    133     -16.4845      2.00000
    134     -16.4701      2.00000
    135     -16.4701      2.00000
    136     -16.4384      2.00000
    137     -16.3822      2.00000
    138     -16.3822      2.00000
    139     -15.8240      2.00000
    140     -15.8236      2.00000
    141     -15.8236      2.00000
    142     -15.7324      2.00000
    143     -15.7324      2.00000
    144     -15.7024      2.00000
    145     -15.5431      2.00000
    146     -15.5398      2.00000
    147     -15.5398      2.00000
    148     -15.4591      2.00000
    149     -15.4467      2.00000
    150     -15.4467      2.00000
    151     -15.4185      2.00000
    152     -15.4185      2.00000
    153     -15.4097      2.00000
    154     -15.3495      2.00000
    155     -15.3465      2.00000
    156     -15.3465      2.00000
    157     -15.2854      2.00000
    158     -15.2804      2.00000
    159     -15.2804      2.00000
    160     -15.2442      2.00000
    161     -15.2442      2.00000
    162     -15.2417      2.00000
    163     -15.2271      2.00000
    164     -15.1954      2.00000
    165     -15.1954      2.00000
    166     -15.1872      2.00000
    167     -15.1811      2.00000
    168     -15.1811      2.00000
    169     -15.1333      2.00000
    170     -15.1333      2.00000
    171     -15.1075      2.00000
    172     -15.0948      2.00000
    173     -15.0947      2.00000
    174     -15.0680      2.00000
    175     -15.0195      2.00000
    176     -15.0078      2.00000
    177     -15.0078      2.00000
    178     -14.9840      2.00000
    179     -14.9840      2.00000
    180     -14.9759      2.00000
    181     -14.9669      2.00000
    182     -14.9605      2.00000
    183     -14.9605      2.00000
    184     -14.9262      2.00000
    185     -14.9027      2.00000
    186     -14.8878      2.00000
    187     -14.8878      2.00000
    188     -14.8634      2.00000
    189     -14.8634      2.00000
    190     -14.8500      2.00000
    191     -14.7912      2.00000
    192     -14.7911      2.00000
    193     -14.7819      2.00000
    194     -14.7121      2.00000
    195     -14.6279      2.00000
    196     -14.5665      2.00000
    197     -14.4835      2.00000
    198      -5.6292      2.00000
    199      -5.3640      2.00000
    200      -5.3640      2.00000
    201      -5.2114      2.00000
    202      -5.1647      2.00000
    203      -5.0260      2.00000
    204      -5.0260      2.00000
    205      -4.9768      2.00000
    206      -4.9687      2.00000
    207      -4.9687      2.00000
    208      -4.8437      2.00000
    209      -4.7584      2.00000
    210      -4.7584      2.00000
    211      -4.6967      2.00000
    212      -4.6967      2.00000
    213      -4.6700      2.00000
    214      -4.6116      2.00000
    215      -4.6116      2.00000
    216      -3.4567      2.00000
    217      -3.4567      2.00000
    218      -3.4386      2.00000
    219      -3.3087      2.00000
    220      -3.1551      2.00000
    221      -3.1551      2.00000
    222      -3.1336      2.00000
    223      -3.1224      2.00000
    224      -3.1224      2.00000
    225      -3.0875      2.00000
    226      -3.0255      2.00000
    227      -2.9980      2.00000
    228      -2.9980      2.00000
    229      -2.9850      2.00000
    230      -2.9850      2.00000
    231      -2.9808      2.00000
    232      -2.8606      2.00000
    233      -2.8606      2.00000
    234      -2.8566      2.00000
    235      -2.8495      2.00000
    236      -2.8177      2.00000
    237      -2.8177      2.00000
    238      -2.7829      2.00000
    239      -2.7829      2.00000
    240      -2.7750      2.00000
    241      -2.7678      2.00000
    242      -2.7031      2.00000
    243      -2.7031      2.00000
    244      -2.6931      2.00000
    245      -2.6886      2.00000
    246      -2.6699      2.00000
    247      -2.6699      2.00000
    248      -2.6517      2.00000
    249      -2.6144      2.00000
    250      -2.6144      2.00000
    251      -2.5800      2.00000
    252      -2.5771      2.00000
    253      -2.5771      2.00000
    254      -2.5036      2.00000
    255      -2.4989      2.00000
    256      -2.4724      2.00000
    257      -2.4724      2.00000
    258      -2.4208      2.00000
    259      -2.3807      2.00000
    260      -2.3806      2.00000
    261      -2.3726      2.00000
    262      -2.3726      2.00000
    263      -2.3574      2.00000
    264      -2.3280      2.00000
    265      -2.3138      2.00000
    266      -2.3138      2.00000
    267      -2.2157      2.00000
    268      -2.2141      2.00000
    269      -2.2141      2.00000
    270      -2.1938      2.00000
    271      -2.1938      2.00000
    272      -2.1315      2.00000
    273      -1.9594      2.00000
    274      -1.6581      2.00000
    275      -1.4867      2.00000
    276      -1.3701      2.00000
    277      -1.2449      2.00000
    278      -1.2449      2.00000
    279      -1.1142      2.00000
    280      -1.0563      2.00000
    281      -0.9968      2.00000
    282      -0.9636      2.00000
    283      -0.9636      2.00000
    284      -0.9213      2.00000
    285      -0.8750      2.00000
    286      -0.8598      2.00000
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    288      -0.8411      2.00000
    289      -0.8297      2.00000
    290      -0.8297      2.00000
    291      -0.7834      2.00000
    292      -0.7524      2.00000
    293      -0.7524      2.00000
    294      -0.7165      2.00000
    295      -0.6573      2.00000
    296      -0.6573      2.00000
    297      -0.6328      2.00000
    298      -0.6328      2.00000
    299      -0.5769      2.00000
    300      -0.5725      2.00000
    301      -0.5725      2.00000
    302      -0.5538      2.00000
    303      -0.5457      2.00000
    304      -0.5457      2.00000
    305      -0.5027      2.00000
    306      -0.4882      2.00000
    307      -0.4882      2.00000
    308      -0.4620      2.00000
    309      -0.4620      2.00000
    310      -0.4366      2.00000
    311      -0.4200      2.00000
    312      -0.3837      2.00000
    313      -0.3475      2.00000
    314      -0.3475      2.00000
    315      -0.3111      2.00000
    316      -0.3111      2.00000
    317      -0.2838      2.00000
    318      -0.2838      2.00000
    319      -0.2704      2.00000
    320      -0.2704      2.00000
    321      -0.2159      2.00000
    322      -0.2159      2.00000
    323      -0.2051      2.00000
    324      -0.1889      2.00000
    325      -0.1889      2.00000
    326      -0.1703      2.00000
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    328      -0.1593      2.00000
    329      -0.1239      2.00000
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    331      -0.0754      2.00000
    332      -0.0754      2.00000
    333      -0.0618      2.00000
    334      -0.0469      2.00000
    335       0.0342      2.00000
    336       0.0342      2.00000
    337       0.0779      2.00000
    338       0.0779      2.00000
    339       0.0799      2.00000
    340       0.1111      2.00000
    341       0.1469      2.00000
    342       0.1473      2.00000
    343       0.1473      2.00000
    344       0.1767      2.00000
    345       0.1940      2.00000
    346       0.1940      2.00000
    347       0.2356      2.00000
    348       0.2614      2.00000
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    350       0.2714      2.00000
    351       0.3384      2.00000
    352       0.3384      2.00000
    353       0.3605      2.00000
    354       0.3605      2.00000
    355       0.3714      2.00000
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    361       0.5453      2.00000
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    365       0.7351      2.00000
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    374       0.9251      2.00000
    375       0.9899      2.00000
    376       0.9899      2.00000
    377       1.0091      2.00000
    378       1.0818      2.00000
    379       1.0818      2.00000
    380       1.1075      2.00000
    381       1.1273      2.00000
    382       1.1273      2.00000
    383       1.1788      2.00000
    384       1.1788      2.00000
    385       1.1866      2.00000
    386       1.1971      2.00000
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    388       1.2199      2.00000
    389       1.2265      2.00000
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    391       1.2602      2.00000
    392       1.3119      2.00000
    393       1.3341      2.00000
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    395       1.3986      2.00000
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    397       1.4007      2.00000
    398       1.4239      2.00000
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    400       1.4465      2.00000
    401       1.4465      2.00000
    402       1.4656      2.00000
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    404       1.4921      2.00000
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    406       1.5381      2.00000
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    411       1.5948      2.00000
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    429       5.9655      0.00000
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    432       7.9916      0.00000
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    439       8.4572      0.00000
    440       8.4650      0.00000
    441       8.4731      0.00000
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    443       8.5205      0.00000
    444       8.5555      0.00000
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    447       8.6402      0.00000
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    456       8.8611      0.00000
    457       8.8803      0.00000
    458       8.8803      0.00000
    459       8.8996      0.00000
    460       8.8996      0.00000
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    511       9.7392      0.00000
    512       9.7743      0.00000
    513       9.7860      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
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      2     -36.4695      2.00000
      3     -36.4694      2.00000
      4     -36.3264      2.00000
      5     -36.2704      2.00000
      6     -36.2292      2.00000
      7     -36.1907      2.00000
      8     -36.0024      2.00000
      9     -35.9878      2.00000
     10     -35.9461      2.00000
     11     -35.8833      2.00000
     12     -35.8107      2.00000
     13     -35.8095      2.00000
     14     -35.8077      2.00000
     15     -35.8077      2.00000
     16     -35.8042      2.00000
     17     -35.7319      2.00000
     18     -35.7292      2.00000
     19     -35.7286      2.00000
     20     -35.7285      2.00000
     21     -35.7166      2.00000
     22     -35.5895      2.00000
     23     -35.5867      2.00000
     24     -35.5867      2.00000
     25     -35.5570      2.00000
     26     -35.5542      2.00000
     27     -35.5542      2.00000
     28     -35.4723      2.00000
     29     -35.4696      2.00000
     30     -35.4696      2.00000
     31     -18.7964      2.00000
     32     -18.7081      2.00000
     33     -18.6606      2.00000
     34     -18.4463      2.00000
     35     -18.3924      2.00000
     36     -18.3834      2.00000
     37     -18.3427      2.00000
     38     -18.3139      2.00000
     39     -18.2704      2.00000
     40     -18.1487      2.00000
     41     -18.1181      2.00000
     42     -18.0742      2.00000
     43     -18.0570      2.00000
     44     -18.0353      2.00000
     45     -18.0238      2.00000
     46     -18.0015      2.00000
     47     -17.9354      2.00000
     48     -17.8755      2.00000
     49     -17.8387      2.00000
     50     -17.8190      2.00000
     51     -17.7625      2.00000
     52     -17.6355      2.00000
     53     -17.6001      2.00000
     54     -17.5975      2.00000
     55     -17.5806      2.00000
     56     -17.5557      2.00000
     57     -17.5115      2.00000
     58     -17.4808      2.00000
     59     -17.4563      2.00000
     60     -17.4484      2.00000
     61     -17.4368      2.00000
     62     -17.4270      2.00000
     63     -17.3892      2.00000
     64     -17.3223      2.00000
     65     -17.2943      2.00000
     66     -17.2744      2.00000
     67     -17.2641      2.00000
     68     -17.2578      2.00000
     69     -17.2444      2.00000
     70     -17.2192      2.00000
     71     -17.2157      2.00000
     72     -17.1893      2.00000
     73     -17.1758      2.00000
     74     -17.1505      2.00000
     75     -17.1398      2.00000
     76     -17.1162      2.00000
     77     -17.0954      2.00000
     78     -17.0825      2.00000
     79     -17.0771      2.00000
     80     -17.0646      2.00000
     81     -17.0489      2.00000
     82     -17.0408      2.00000
     83     -17.0244      2.00000
     84     -17.0219      2.00000
     85     -17.0129      2.00000
     86     -17.0007      2.00000
     87     -16.9986      2.00000
     88     -16.9925      2.00000
     89     -16.9746      2.00000
     90     -16.9651      2.00000
     91     -16.9535      2.00000
     92     -16.9474      2.00000
     93     -16.9339      2.00000
     94     -16.9235      2.00000
     95     -16.9068      2.00000
     96     -16.9003      2.00000
     97     -16.8807      2.00000
     98     -16.8787      2.00000
     99     -16.8663      2.00000
    100     -16.8558      2.00000
    101     -16.8534      2.00000
    102     -16.8385      2.00000
    103     -16.8359      2.00000
    104     -16.8243      2.00000
    105     -16.8155      2.00000
    106     -16.8031      2.00000
    107     -16.8006      2.00000
    108     -16.7891      2.00000
    109     -16.7809      2.00000
    110     -16.7759      2.00000
    111     -16.7632      2.00000
    112     -16.7539      2.00000
    113     -16.7428      2.00000
    114     -16.7410      2.00000
    115     -16.7314      2.00000
    116     -16.7225      2.00000
    117     -16.7120      2.00000
    118     -16.6984      2.00000
    119     -16.6816      2.00000
    120     -16.6701      2.00000
    121     -16.6619      2.00000
    122     -16.6383      2.00000
    123     -16.6326      2.00000
    124     -16.6292      2.00000
    125     -16.6182      2.00000
    126     -16.6114      2.00000
    127     -16.5971      2.00000
    128     -16.5889      2.00000
    129     -16.5879      2.00000
    130     -16.5712      2.00000
    131     -16.5324      2.00000
    132     -16.5093      2.00000
    133     -16.4838      2.00000
    134     -16.4728      2.00000
    135     -16.4432      2.00000
    136     -16.4370      2.00000
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    139     -15.8423      2.00000
    140     -15.8253      2.00000
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    144     -15.6888      2.00000
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    148     -15.4752      2.00000
    149     -15.4462      2.00000
    150     -15.4380      2.00000
    151     -15.4234      2.00000
    152     -15.4123      2.00000
    153     -15.3941      2.00000
    154     -15.3678      2.00000
    155     -15.3612      2.00000
    156     -15.3442      2.00000
    157     -15.2994      2.00000
    158     -15.2721      2.00000
    159     -15.2645      2.00000
    160     -15.2598      2.00000
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    163     -15.2304      2.00000
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    167     -15.1815      2.00000
    168     -15.1482      2.00000
    169     -15.1438      2.00000
    170     -15.1222      2.00000
    171     -15.1063      2.00000
    172     -15.0947      2.00000
    173     -15.0779      2.00000
    174     -15.0714      2.00000
    175     -15.0406      2.00000
    176     -15.0287      2.00000
    177     -15.0199      2.00000
    178     -15.0129      2.00000
    179     -14.9958      2.00000
    180     -14.9719      2.00000
    181     -14.9515      2.00000
    182     -14.9449      2.00000
    183     -14.9242      2.00000
    184     -14.9180      2.00000
    185     -14.9107      2.00000
    186     -14.8932      2.00000
    187     -14.8879      2.00000
    188     -14.8758      2.00000
    189     -14.8538      2.00000
    190     -14.8194      2.00000
    191     -14.8007      2.00000
    192     -14.7889      2.00000
    193     -14.7658      2.00000
    194     -14.7015      2.00000
    195     -14.6182      2.00000
    196     -14.5548      2.00000
    197     -14.4862      2.00000
    198      -5.5302      2.00000
    199      -5.4300      2.00000
    200      -5.3780      2.00000
    201      -5.1515      2.00000
    202      -5.1190      2.00000
    203      -5.0479      2.00000
    204      -5.0287      2.00000
    205      -5.0096      2.00000
    206      -4.9827      2.00000
    207      -4.9114      2.00000
    208      -4.8276      2.00000
    209      -4.8180      2.00000
    210      -4.7732      2.00000
    211      -4.7239      2.00000
    212      -4.6987      2.00000
    213      -4.6866      2.00000
    214      -4.6246      2.00000
    215      -4.5583      2.00000
    216      -3.6990      2.00000
    217      -3.4921      2.00000
    218      -3.4101      2.00000
    219      -3.3086      2.00000
    220      -3.2173      2.00000
    221      -3.1938      2.00000
    222      -3.1831      2.00000
    223      -3.1512      2.00000
    224      -3.1303      2.00000
    225      -3.0714      2.00000
    226      -3.0660      2.00000
    227      -3.0396      2.00000
    228      -3.0241      2.00000
    229      -2.9998      2.00000
    230      -2.9813      2.00000
    231      -2.9684      2.00000
    232      -2.9511      2.00000
    233      -2.9234      2.00000
    234      -2.9059      2.00000
    235      -2.8289      2.00000
    236      -2.8114      2.00000
    237      -2.7999      2.00000
    238      -2.7903      2.00000
    239      -2.7748      2.00000
    240      -2.7585      2.00000
    241      -2.7480      2.00000
    242      -2.7299      2.00000
    243      -2.7267      2.00000
    244      -2.7100      2.00000
    245      -2.6895      2.00000
    246      -2.6707      2.00000
    247      -2.6353      2.00000
    248      -2.6211      2.00000
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    250      -2.6052      2.00000
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    255      -2.4835      2.00000
    256      -2.4684      2.00000
    257      -2.4460      2.00000
    258      -2.4268      2.00000
    259      -2.4051      2.00000
    260      -2.3682      2.00000
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    263      -2.3094      2.00000
    264      -2.2891      2.00000
    265      -2.2449      2.00000
    266      -2.2303      2.00000
    267      -2.2137      2.00000
    268      -2.1987      2.00000
    269      -2.1641      2.00000
    270      -2.1380      2.00000
    271      -2.1053      2.00000
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    274      -1.6503      2.00000
    275      -1.3769      2.00000
    276      -1.3121      2.00000
    277      -1.2088      2.00000
    278      -1.1526      2.00000
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    280      -1.0655      2.00000
    281      -1.0132      2.00000
    282      -0.9750      2.00000
    283      -0.9266      2.00000
    284      -0.9074      2.00000
    285      -0.8576      2.00000
    286      -0.8517      2.00000
    287      -0.8424      2.00000
    288      -0.8171      2.00000
    289      -0.8119      2.00000
    290      -0.7973      2.00000
    291      -0.7629      2.00000
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    294      -0.7081      2.00000
    295      -0.6948      2.00000
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    300      -0.5951      2.00000
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    310      -0.4116      2.00000
    311      -0.3881      2.00000
    312      -0.3740      2.00000
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    314      -0.3484      2.00000
    315      -0.3405      2.00000
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    317      -0.3124      2.00000
    318      -0.2993      2.00000
    319      -0.2905      2.00000
    320      -0.2785      2.00000
    321      -0.2582      2.00000
    322      -0.2435      2.00000
    323      -0.2331      2.00000
    324      -0.2114      2.00000
    325      -0.2030      2.00000
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    331      -0.1002      2.00000
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    333      -0.0437      2.00000
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    335      -0.0259      2.00000
    336      -0.0053      2.00000
    337       0.0186      2.00000
    338       0.0236      2.00000
    339       0.0392      2.00000
    340       0.0696      2.00000
    341       0.1078      2.00000
    342       0.1224      2.00000
    343       0.1508      2.00000
    344       0.1646      2.00000
    345       0.1786      2.00000
    346       0.1992      2.00000
    347       0.2183      2.00000
    348       0.2362      2.00000
    349       0.2599      2.00000
    350       0.3025      2.00000
    351       0.3076      2.00000
    352       0.3457      2.00000
    353       0.3643      2.00000
    354       0.3886      2.00000
    355       0.4204      2.00000
    356       0.4462      2.00000
    357       0.4592      2.00000
    358       0.4940      2.00000
    359       0.5199      2.00000
    360       0.5330      2.00000
    361       0.5739      2.00000
    362       0.6157      2.00000
    363       0.6512      2.00000
    364       0.6787      2.00000
    365       0.6892      2.00000
    366       0.7142      2.00000
    367       0.7556      2.00000
    368       0.8264      2.00000
    369       0.8471      2.00000
    370       0.8741      2.00000
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    373       0.9409      2.00000
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    375       1.0147      2.00000
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    377       1.0506      2.00000
    378       1.0763      2.00000
    379       1.0852      2.00000
    380       1.1211      2.00000
    381       1.1396      2.00000
    382       1.1493      2.00000
    383       1.1803      2.00000
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    386       1.2114      2.00000
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    395       1.3538      2.00000
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    397       1.3756      2.00000
    398       1.3893      2.00000
    399       1.4091      2.00000
    400       1.4278      2.00000
    401       1.4375      2.00000
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    405       1.4819      2.00000
    406       1.4942      2.00000
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    411       1.5800      2.00000
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    428       2.0200      2.00000
    429       6.1775      0.00000
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    439       8.3825      0.00000
    440       8.4100      0.00000
    441       8.4958      0.00000
    442       8.5040      0.00000
    443       8.5359      0.00000
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    445       8.6151      0.00000
    446       8.6280      0.00000
    447       8.6451      0.00000
    448       8.6543      0.00000
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    450       8.6947      0.00000
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    452       8.7899      0.00000
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    454       8.8240      0.00000
    455       8.8438      0.00000
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    513       9.7218      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4697      2.00000
      2     -36.4695      2.00000
      3     -36.4694      2.00000
      4     -36.3264      2.00000
      5     -36.2704      2.00000
      6     -36.2292      2.00000
      7     -36.1907      2.00000
      8     -36.0024      2.00000
      9     -35.9878      2.00000
     10     -35.9461      2.00000
     11     -35.8833      2.00000
     12     -35.8107      2.00000
     13     -35.8095      2.00000
     14     -35.8077      2.00000
     15     -35.8077      2.00000
     16     -35.8042      2.00000
     17     -35.7319      2.00000
     18     -35.7292      2.00000
     19     -35.7286      2.00000
     20     -35.7285      2.00000
     21     -35.7166      2.00000
     22     -35.5895      2.00000
     23     -35.5867      2.00000
     24     -35.5867      2.00000
     25     -35.5570      2.00000
     26     -35.5542      2.00000
     27     -35.5542      2.00000
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    195     -14.6182      2.00000
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    199      -5.4300      2.00000
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    209      -4.8180      2.00000
    210      -4.7732      2.00000
    211      -4.7239      2.00000
    212      -4.6987      2.00000
    213      -4.6866      2.00000
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    215      -4.5583      2.00000
    216      -3.6990      2.00000
    217      -3.4921      2.00000
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    220      -3.2173      2.00000
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    231      -2.9684      2.00000
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    235      -2.8289      2.00000
    236      -2.8114      2.00000
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    239      -2.7748      2.00000
    240      -2.7585      2.00000
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    244      -2.7100      2.00000
    245      -2.6895      2.00000
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    255      -2.4835      2.00000
    256      -2.4684      2.00000
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    266      -2.2303      2.00000
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    270      -2.1380      2.00000
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    300      -0.5951      2.00000
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    333      -0.0436      2.00000
    334      -0.0358      2.00000
    335      -0.0259      2.00000
    336      -0.0053      2.00000
    337       0.0186      2.00000
    338       0.0236      2.00000
    339       0.0392      2.00000
    340       0.0696      2.00000
    341       0.1078      2.00000
    342       0.1224      2.00000
    343       0.1508      2.00000
    344       0.1646      2.00000
    345       0.1786      2.00000
    346       0.1992      2.00000
    347       0.2183      2.00000
    348       0.2362      2.00000
    349       0.2598      2.00000
    350       0.3025      2.00000
    351       0.3076      2.00000
    352       0.3457      2.00000
    353       0.3643      2.00000
    354       0.3886      2.00000
    355       0.4204      2.00000
    356       0.4462      2.00000
    357       0.4592      2.00000
    358       0.4940      2.00000
    359       0.5199      2.00000
    360       0.5330      2.00000
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    362       0.6157      2.00000
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    368       0.8264      2.00000
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    373       0.9409      2.00000
    374       0.9655      2.00000
    375       1.0147      2.00000
    376       1.0375      2.00000
    377       1.0506      2.00000
    378       1.0763      2.00000
    379       1.0852      2.00000
    380       1.1211      2.00000
    381       1.1396      2.00000
    382       1.1493      2.00000
    383       1.1804      2.00000
    384       1.1833      2.00000
    385       1.2012      2.00000
    386       1.2114      2.00000
    387       1.2263      2.00000
    388       1.2412      2.00000
    389       1.2474      2.00000
    390       1.2758      2.00000
    391       1.2773      2.00000
    392       1.3080      2.00000
    393       1.3220      2.00000
    394       1.3447      2.00000
    395       1.3538      2.00000
    396       1.3580      2.00000
    397       1.3756      2.00000
    398       1.3893      2.00000
    399       1.4091      2.00000
    400       1.4278      2.00000
    401       1.4375      2.00000
    402       1.4403      2.00000
    403       1.4667      2.00000
    404       1.4738      2.00000
    405       1.4819      2.00000
    406       1.4942      2.00000
    407       1.5201      2.00000
    408       1.5371      2.00000
    409       1.5650      2.00000
    410       1.5743      2.00000
    411       1.5800      2.00000
    412       1.5838      2.00000
    413       1.6145      2.00000
    414       1.6315      2.00000
    415       1.6634      2.00000
    416       1.6706      2.00000
    417       1.6900      2.00000
    418       1.7134      2.00000
    419       1.7339      2.00000
    420       1.7532      2.00000
    421       1.7647      2.00000
    422       1.7868      2.00000
    423       1.8097      2.00000
    424       1.8505      2.00000
    425       1.9062      2.00000
    426       1.9364      2.00000
    427       1.9671      2.00000
    428       2.0200      2.00000
    429       6.1775      0.00000
    430       7.6968      0.00000
    431       7.8513      0.00000
    432       7.8984      0.00000
    433       7.9206      0.00000
    434       8.0375      0.00000
    435       8.1850      0.00000
    436       8.2244      0.00000
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    438       8.3196      0.00000
    439       8.3825      0.00000
    440       8.4100      0.00000
    441       8.4958      0.00000
    442       8.5040      0.00000
    443       8.5359      0.00000
    444       8.5650      0.00000
    445       8.6151      0.00000
    446       8.6280      0.00000
    447       8.6451      0.00000
    448       8.6543      0.00000
    449       8.6753      0.00000
    450       8.6947      0.00000
    451       8.7408      0.00000
    452       8.7899      0.00000
    453       8.7944      0.00000
    454       8.8240      0.00000
    455       8.8438      0.00000
    456       8.8572      0.00000
    457       8.8783      0.00000
    458       8.8835      0.00000
    459       8.9098      0.00000
    460       8.9198      0.00000
    461       8.9436      0.00000
    462       8.9601      0.00000
    463       8.9907      0.00000
    464       9.0106      0.00000
    465       9.0206      0.00000
    466       9.0476      0.00000
    467       9.0649      0.00000
    468       9.0850      0.00000
    469       9.1123      0.00000
    470       9.1226      0.00000
    471       9.1370      0.00000
    472       9.1587      0.00000
    473       9.1707      0.00000
    474       9.1847      0.00000
    475       9.2010      0.00000
    476       9.2212      0.00000
    477       9.2303      0.00000
    478       9.2371      0.00000
    479       9.2553      0.00000
    480       9.2785      0.00000
    481       9.2952      0.00000
    482       9.3090      0.00000
    483       9.3152      0.00000
    484       9.3190      0.00000
    485       9.3502      0.00000
    486       9.3658      0.00000
    487       9.3751      0.00000
    488       9.3868      0.00000
    489       9.3930      0.00000
    490       9.4266      0.00000
    491       9.4318      0.00000
    492       9.4391      0.00000
    493       9.4768      0.00000
    494       9.4860      0.00000
    495       9.5023      0.00000
    496       9.5087      0.00000
    497       9.5126      0.00000
    498       9.5331      0.00000
    499       9.5438      0.00000
    500       9.5602      0.00000
    501       9.5700      0.00000
    502       9.5773      0.00000
    503       9.5965      0.00000
    504       9.6076      0.00000
    505       9.6218      0.00000
    506       9.6409      0.00000
    507       9.6567      0.00000
    508       9.6576      0.00000
    509       9.6669      0.00000
    510       9.6913      0.00000
    511       9.6967      0.00000
    512       9.7136      0.00000
    513       9.7367      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
 12.337 -15.024   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.024  18.316  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.516   0.026   0.020  10.236  -0.035  -0.026
 -0.065   0.083   0.026  -8.594  -0.053  -0.035  10.341   0.071
 -0.043   0.054   0.020  -0.053  -8.546  -0.026   0.071  10.277
 -0.029   0.037  10.236  -0.035  -0.026 -12.153   0.047   0.036
  0.082  -0.105  -0.035  10.341   0.071   0.047 -12.294  -0.095
  0.054  -0.069  -0.026   0.071  10.277   0.036  -0.095 -12.208
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.086   0.249   0.164  -0.037   0.109   0.072
  0.522   0.137  -0.081   0.232   0.152  -0.020   0.060   0.040
 -0.086  -0.081   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.379   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16663.48946-16663.50544-15226.65290    -0.00677    -0.00112     0.00307
  Hartree  5662.42146  5662.41202  6445.34683    -0.00344    -0.00041     0.00105
  E(xc)   -4017.28284 -4017.28300 -4012.34850    -0.00012    -0.00000     0.00000
  Local   -2129.70618 -2129.68390 -4287.82147     0.00731     0.00145    -0.00388
  n-local -2152.89360 -2152.89327 -2168.62685     0.00068    -0.00006     0.00008
  augment  1156.35212  1156.35418  1158.83913     0.00138     0.00000     0.00000
  Kinetic 14974.87067 14974.86986 14922.87272    -0.00041     0.00007    -0.00017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.74804   -49.74976   -48.41124    -0.00137    -0.00007     0.00016
  in kB     -48.64726   -48.64895   -47.34005    -0.00134    -0.00007     0.00016
  external pressure =      -48.21 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 0.407E+01 0.108E+03   -.111E+03 0.535E+01 -.134E+03   0.175E+02 -.943E+01 0.267E+02   -.212E-03 -.160E-03 0.411E-03
   0.952E+02 0.775E+01 0.787E+02   -.113E+03 0.130E+01 -.106E+03   0.181E+02 -.905E+01 0.277E+02   0.273E-04 -.949E-04 -.151E-02
   0.135E+03 0.110E+02 0.125E+03   -.153E+03 -.120E+01 -.150E+03   0.178E+02 -.976E+01 0.253E+02   0.387E-04 -.150E-03 0.136E-02
   -.875E+02 0.911E+00 -.122E+03   0.103E+03 -.118E+02 0.148E+03   -.159E+02 0.109E+02 -.267E+02   -.121E-03 -.139E-03 -.161E-02
   -.152E+03 -.166E+02 -.767E+02   0.170E+03 0.690E+01 0.105E+03   -.176E+02 0.970E+01 -.281E+02   -.201E-02 -.515E-03 0.134E-02
   -.877E+02 -.151E+01 -.901E+02   0.104E+03 -.908E+01 0.118E+03   -.165E+02 0.106E+02 -.277E+02   0.228E-03 0.154E-03 0.109E-02
   -.504E+02 0.791E+02 0.108E+03   0.509E+02 -.990E+02 -.134E+03   -.566E+00 0.198E+02 0.267E+02   0.246E-03 -.102E-03 0.413E-03
   -.543E+02 0.786E+02 0.787E+02   0.555E+02 -.988E+02 -.106E+03   -.122E+01 0.202E+02 0.277E+02   0.698E-04 0.700E-04 -.152E-02
   -.770E+02 0.111E+03 0.125E+03   0.774E+02 -.132E+03 -.150E+03   -.429E+00 0.203E+02 0.253E+02   0.106E-03 0.110E-03 0.136E-02
   0.429E+02 -.762E+02 -.122E+03   -.415E+02 0.955E+02 0.148E+03   -.145E+01 -.193E+02 -.267E+02   0.180E-03 -.320E-04 -.160E-02
   0.904E+02 -.123E+03 -.767E+02   -.908E+02 0.144E+03 0.105E+03   0.417E+00 -.201E+02 -.281E+02   0.145E-02 -.148E-02 0.135E-02
   0.452E+02 -.752E+02 -.901E+02   -.443E+02 0.949E+02 0.118E+03   -.907E+00 -.196E+02 -.277E+02   -.247E-03 0.120E-03 0.109E-02
   -.433E+02 -.832E+02 0.108E+03   0.602E+02 0.936E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   -.313E-04 0.263E-03 0.412E-03
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   -.286E-04 0.874E-04 -.787E+02   0.261E-04 -.897E-04 0.867E+02   -.279E-06 0.114E-05 -.790E+01   -.435E-07 0.371E-06 -.401E-03
   0.218E-04 -.196E-03 -.955E+02   -.937E-05 0.216E-03 0.103E+03   -.959E-05 -.195E-04 -.789E+01   0.210E-06 0.149E-07 -.328E-03
   0.498E-05 0.120E-03 -.729E+02   -.945E-05 -.125E-03 0.807E+02   0.221E-05 0.566E-05 -.783E+01   0.930E-07 0.167E-06 0.185E-03
   -.126E-04 -.119E-03 -.760E+02   0.234E-04 0.123E-03 0.838E+02   -.832E-05 -.489E-05 -.786E+01   0.180E-07 0.620E-08 -.153E-03
   -.975E-04 0.475E-04 -.677E+02   0.116E-03 -.576E-04 0.755E+02   -.204E-04 0.129E-04 -.781E+01   -.156E-06 -.587E-07 0.409E-03
 -----------------------------------------------------------------------------------------------
   -.612E-03 -.333E-04 -.124E+03   -.306E-12 0.157E-13 0.398E-12   0.664E-03 0.657E-05 0.124E+03   -.236E-04 -.193E-05 -.337E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83992      0.68127      0.42367        -0.009019      0.000482      0.003045
      2.82488      0.67228      7.35894         0.028086     -0.002260     -0.020640
      2.86334      0.68886     14.22830         0.016584      0.051797     -0.046830
      1.86339      7.53761      6.38486         0.015229     -0.006907      0.015719
      2.03372      7.58386     13.27471         0.091575     -0.043698      0.023561
      1.87450      7.55134     20.20180         0.028084     -0.008061      0.020989
      7.54221      2.11880      0.42367         0.004074     -0.007997      0.003117
      7.55751      2.11027      7.35894        -0.012097      0.025582     -0.020443
      7.52393      2.13529     14.22830        -0.053163     -0.011498     -0.046873
     -2.68338      6.11735      6.38486        -0.001637      0.016631      0.015706
     -2.80860      6.24173     13.27471        -0.007945      0.101150      0.023581
     -2.70083      6.12010     20.20181        -0.007063      0.028361      0.021007
      3.94612      5.47234      0.42367         0.004924      0.007559      0.003060
      3.94585      5.48986      7.35894        -0.016113     -0.023268     -0.020439
      3.94097      5.44826     14.22830         0.036528     -0.040300     -0.046850
      0.82000      2.88985      6.38486        -0.013574     -0.009729      0.015683
      0.77488      2.71922     13.27471        -0.083617     -0.057452      0.023580
      0.82633      2.87337     20.20181        -0.021011     -0.020285      0.020952
      1.94027      7.59626      3.88370         0.023391     -0.005707     -0.017843
      2.09124      7.62377     10.81001         0.088810     -0.043782     -0.049981
      1.93092      7.58384     17.69891         0.018909     -0.005664     -0.010794
      2.90585      0.72651      2.92703        -0.010112     -0.000173     -0.001601
      2.92142      0.72656      9.85988         0.015611      0.053314      0.058449
      2.89501      0.71478     16.72952         0.019291      0.001250      0.035966
     -2.77263      6.15461      3.88370        -0.006760      0.023104     -0.017837
     -2.87193      6.27160     10.81001        -0.006486      0.098801     -0.049992
     -2.75719      6.15272     17.69891        -0.004510      0.019131     -0.010727
      7.47005      2.15329      2.92703         0.005193     -0.008684     -0.001566
      7.46223      2.16675      9.85988        -0.053964     -0.013201      0.058453
      7.48564      2.14976     16.72953        -0.010717      0.016082      0.035969
      0.83234      2.79395      3.88370        -0.016634     -0.017406     -0.017844
      0.78068      2.64945     10.81001        -0.082317     -0.055013     -0.049970
      0.82626      2.80826     17.69891        -0.014363     -0.013544     -0.010797
      3.95232      5.39261      2.92703         0.004920      0.008843     -0.001582
      3.94458      5.37911      9.85988         0.038411     -0.040122      0.058451
      3.94758      5.40788     16.72953        -0.008571     -0.017330      0.035961
     -0.84668      4.02781      1.67344         0.033344      0.019117     -0.001163
     -0.84227      4.02701      8.60715        -0.018175     -0.002044      0.009140
     -0.84215      4.02925     15.47069        -0.016318     -0.000498     -0.010358
      5.62202      4.24519      5.14176        -0.010828      0.004726     -0.004102
      5.62455      4.26409     12.03927         0.066293      0.061636     -0.006789
      5.62105      4.24518     18.93937        -0.007539      0.005544      0.006795
      1.71123      5.52526      1.67343        -0.033291      0.019352     -0.001167
      1.70972      5.52947      8.60714         0.010855     -0.014726      0.009129
      1.70772      5.52845     15.47069         0.008608     -0.013894     -0.010358
      3.06471      2.74622      5.14175         0.001254     -0.011715     -0.004095
      3.04707      2.73896     12.03927        -0.086479      0.026575     -0.006783
      3.06520      2.74539     18.93937        -0.000982     -0.009322      0.006783
     -0.86456      6.99175      1.67344        -0.000116     -0.038505     -0.001169
     -0.86745      6.98834      8.60714         0.007316      0.016776      0.009119
     -0.86557      6.98712     15.47069         0.007733      0.014389     -0.010362
      5.64151      1.28100      5.14176         0.009518      0.006959     -0.004096
      5.65662      1.26936     12.03927         0.020237     -0.088256     -0.006786
      5.64199      1.28185     18.93937         0.008564      0.003829      0.006787
      5.02620      1.02929      1.62930         0.005993      0.009272      0.001554
      5.02618      1.02591      8.55811         0.067945      0.006150     -0.067585
      5.03244      1.02162     15.43832         0.091818      0.029801      0.068450
     -0.25220      7.24484      5.08540        -0.007695     -0.017475     -0.010928
     -0.10593      7.19472     12.00067         0.028815      0.099759      0.009861
     -0.25070      7.24476     18.90673        -0.009449     -0.015983      0.011527
      6.14767      3.83817      1.62930        -0.011139      0.000613      0.001549
      6.15061      3.83984      8.55811        -0.039343      0.055805     -0.067585
      6.15119      3.84741     15.43831        -0.071720      0.064609      0.068454
     -1.37204      4.43159      5.08539         0.019005      0.002050     -0.010940
     -1.40177      4.58332     12.00066        -0.100827     -0.024893      0.009860
     -1.37272      4.43292     18.90673         0.018658     -0.000245      0.011523
      3.15437      3.40495      1.62930         0.005049     -0.009812      0.001550
      3.15146      3.40666      8.55811        -0.028643     -0.061954     -0.067581
      3.14461      3.40338     15.43831        -0.020093     -0.094408      0.068453
      1.62423      4.86840      5.08539        -0.011289      0.015421     -0.010937
      1.50768      4.76679     12.00066         0.072003     -0.074894      0.009855
      1.62341      4.86715     18.90673        -0.009127      0.016167      0.011518
      0.00000     -0.00000      1.90097         0.000001     -0.000000     -0.011622
     -4.77608      8.27241     15.75291         0.000003      0.000003      0.158674
     -0.00000      0.00000      5.36188         0.000001      0.000000     -0.049528
      0.00000     -0.00000      8.78619         0.000002      0.000000     -0.084938
     -0.00000      0.00000     19.17577         0.000001     -0.000002      0.023753
      1.19523      2.07207      1.65362         0.009516     -0.002148     -0.003753
      1.18813      2.06438      8.52503         0.009974      0.015917     -0.043848
      1.18486      2.04501     15.51477         0.011642      0.001123      0.034910
      3.58273      6.20053      5.09246        -0.007294     -0.007257     -0.014512
      3.46120      5.92509     12.03637         0.090922      0.050063      0.000826
      3.58024      6.19936     18.94954        -0.007373     -0.005909      0.011602
      7.16008     -0.00094      1.65363        -0.002899      0.009325     -0.003760
      7.17029     -0.00325      8.52503        -0.018773      0.000684     -0.043860
      7.18870      0.00362     15.51477        -0.006791      0.009516      0.034911
      2.39097      0.00247      5.09246         0.009930     -0.002695     -0.014520
      2.69027      0.03495     12.03637        -0.088816      0.053712      0.000818
      2.39322      0.00090     18.94954         0.008804     -0.003434      0.011599
     -3.57923      6.20128      1.65363        -0.006625     -0.007163     -0.003752
     -3.58233      6.21127      8.52503         0.008798     -0.016599     -0.043863
     -3.59748      6.22379     15.51477        -0.004842     -0.010646      0.034914
     -1.19763      2.06941      5.09246        -0.002641      0.009947     -0.014515
     -1.37540      2.31237     12.03637        -0.002113     -0.103780      0.000824
     -1.19739      2.07214     18.94954        -0.001436      0.009341      0.011609
     -0.00000      5.51494      6.81705        -0.000004      0.000001     -0.015389
     -0.00000      5.51494     13.80466         0.000008     -0.000006      0.070067
     -0.00000      5.51494     20.67985         0.000004      0.000001      0.000146
      4.77608      2.75747      6.80903         0.000010      0.000003     -0.056943
      4.77608      2.75747     13.77895         0.000007     -0.000001      0.023377
      4.77608      2.75747     20.65760        -0.000001     -0.000004     -0.009607
      4.77608      2.75747      3.38173        -0.000007     -0.000009     -0.002452
      4.77608      2.75747     10.26266         0.000002     -0.000004     -0.001916
      4.77608      2.75747     17.23482         0.000006      0.000002      0.051667
      0.00000      5.51494      3.36073        -0.000003      0.000002     -0.013900
      0.00000      5.51494     10.24337        -0.000000     -0.000008     -0.068842
      0.00000      5.51494     17.22109        -0.000001      0.000006      0.004573
      3.67248      0.24983      1.66324         0.007990      0.037431      0.001114
      3.67252      0.24860      8.58392         0.017177     -0.069439     -0.019304
      3.67850      0.24825     15.48099         0.023811     -0.074010     -0.009308
      1.10280      8.02158      5.11709        -0.025512      0.022201      0.061738
      1.22635      8.02595     12.03086         0.027350      0.167799      0.021497
      1.10423      8.02203     18.94299        -0.031444      0.025420     -0.070480
      7.49956      3.05554      1.66324        -0.036222     -0.011774      0.000942
      7.50061      3.05620      8.58393         0.051589      0.049421     -0.019562
      7.49792      3.06154     15.48099         0.052169      0.057647     -0.009290
     -2.72222      5.21667      5.11709        -0.006449     -0.033104      0.061752
     -2.78778      5.32149     12.03086        -0.158957     -0.060226      0.021488
     -2.72332      5.21769     18.94300        -0.006476     -0.039909     -0.070542
      3.15620      4.96704      1.66324         0.028399     -0.025632      0.001079
      3.15511      4.96762      8.58393        -0.068592      0.019966     -0.019563
      3.15182      4.96261     15.48099        -0.076003      0.016367     -0.009304
      1.61942      3.30657      5.11709         0.031967      0.010953      0.061770
      1.56142      3.19738     12.03086         0.131551     -0.107538      0.021470
      1.61909      3.30510     18.94299         0.037749      0.014517     -0.070437
     -0.00000      0.00000      6.33850        -0.000003     -0.000001      0.062035
      0.00000     -0.00000      9.76045         0.000003      0.000001      0.034136
     -0.00000      0.00000     20.15563        -0.000002      0.000001     -0.044045
     -4.77608      8.27241      2.87919         0.000002     -0.000001      0.005539
     -4.77607      8.27241     16.73369        -0.000002      0.000003     -0.035243
 -----------------------------------------------------------------------------------
    total drift:                                0.000028     -0.000029     -0.000108


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.78711043 eV

  energy  without entropy=     -926.78711043  energy(sigma->0) =     -926.78711043
 
 d Force = 0.2198239E-01[ 0.179E-01, 0.260E-01]  d Energy = 0.2194228E-01 0.401E-04
 d Force = 0.7588103E+01[ 0.750E+01, 0.767E+01]  d Ewald  = 0.7588186E+01-0.833E-04


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.021942  1 .order   -0.021982   -0.026021   -0.017944
  (g-gl).g = 0.188E-01      g.g   = 0.181E-01  gl.gl    = 0.254E-01
 g(Force)  = 0.181E-01   g(Stress)= 0.000E+00 ortho     = 0.279E-04
 gamma     =   0.74061
 trial     =   1.43917
 opt step  =   4.63652  (harmonic =   4.63652) maximal distance =0.04430332
 next E    =  -926.807083   (d E  =  -0.04192)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60900.44 KBytes
  max/ min on nodes  :       5699.86       4748.52

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   13.47: real time   13.54


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.46
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.8574423E-01  (-0.5012629E+01)
 number of electron     855.9999963 magnetization 
 augmentation part      122.1795000 magnetization 

 Broyden mixing:
  rms(total) = 0.15116E+00    rms(broyden)= 0.15031E+00
  rms(prec ) = 0.15518E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48569.43645800
  -Hartree energ DENC   =    -17754.49116926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25752993
  PAW double counting   =    101319.09519853  -101313.25350335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.79721758
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.70136616 eV

  energy without entropy =     -926.70136616  energy(sigma->0) =     -926.70136616


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




----------------------------------------- Iteration   19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.1217408E+00  (-0.1466869E+00)
 number of electron     855.9999963 magnetization 
 augmentation part      122.1878120 magnetization 

 Broyden mixing:
  rms(total) = 0.72740E-01    rms(broyden)= 0.72471E-01
  rms(prec ) = 0.76710E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8206
  0.8206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48569.43645800
  -Hartree energ DENC   =    -17753.17927482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.17371326
  PAW double counting   =    101337.97561385  -101332.18860744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.09234739
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82310699 eV

  energy without entropy =     -926.82310699  energy(sigma->0) =     -926.82310699


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




----------------------------------------- Iteration   19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.28: real time    1.29

 eigenvalue-minimisations  :  5095
 total energy-change (2. order) : 0.1144611E-01  (-0.4562430E-02)
 number of electron     855.9999963 magnetization 
 augmentation part      122.1836972 magnetization 

 Broyden mixing:
  rms(total) = 0.51146E-01    rms(broyden)= 0.51118E-01
  rms(prec ) = 0.54132E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5910
  1.0620  2.1199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48569.43645800
  -Hartree energ DENC   =    -17753.78729715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22723902
  PAW double counting   =    101326.43301720  -101320.65695256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.51546295
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.81166088 eV

  energy without entropy =     -926.81166088  energy(sigma->0) =     -926.81166088


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




----------------------------------------- Iteration   19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.12: real time    1.13

 eigenvalue-minimisations  :  4204
 total energy-change (2. order) : 0.1834858E-02  (-0.6476520E-02)
 number of electron     855.9999963 magnetization 
 augmentation part      122.1743677 magnetization 

 Broyden mixing:
  rms(total) = 0.29566E-01    rms(broyden)= 0.29538E-01
  rms(prec ) = 0.31557E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1966
  1.9752  0.9419  0.6729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48569.43645800
  -Hartree energ DENC   =    -17754.39670244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29827470
  PAW double counting   =    101299.79202624  -101294.00647359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.98474649
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.80982602 eV

  energy without entropy =     -926.80982602  energy(sigma->0) =     -926.80982602


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




----------------------------------------- Iteration   19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.95: real time    0.95
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.35: real time    1.36

 eigenvalue-minimisations  :  5467
 total energy-change (2. order) : 0.2437765E-02  (-0.2785656E-03)
 number of electron     855.9999963 magnetization 
 augmentation part      122.1743052 magnetization 

 Broyden mixing:
  rms(total) = 0.16518E-01    rms(broyden)= 0.16518E-01
  rms(prec ) = 0.17624E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3686
  2.2032  1.1467  1.1467  0.9776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48569.43645800
  -Hartree energ DENC   =    -17754.10701671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.27679509
  PAW double counting   =    101298.52737501  -101292.73657876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.25575844
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.80738825 eV

  energy without entropy =     -926.80738825  energy(sigma->0) =     -926.80738825


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




----------------------------------------- Iteration   19(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.78: real time    0.79
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.18: real time    1.19

 eigenvalue-minimisations  :  4435
 total energy-change (2. order) : 0.2236512E-03  (-0.7598083E-03)
 number of electron     855.9999963 magnetization 
 augmentation part      122.1771441 magnetization 

 Broyden mixing:
  rms(total) = 0.65548E-02    rms(broyden)= 0.65348E-02
  rms(prec ) = 0.70290E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3109
  2.3193  1.1084  1.1084  1.0091  1.0091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48569.43645800
  -Hartree energ DENC   =    -17753.75248402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25254582
  PAW double counting   =    101289.93704515  -101284.12297838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.60908874
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.80716460 eV

  energy without entropy =     -926.80716460  energy(sigma->0) =     -926.80716460


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




----------------------------------------- Iteration   19(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.98: real time    0.98
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.39: real time    1.39

 eigenvalue-minimisations  :  5451
 total energy-change (2. order) : 0.1614896E-03  (-0.3706872E-04)
 number of electron     855.9999963 magnetization 
 augmentation part      122.1765158 magnetization 

 Broyden mixing:
  rms(total) = 0.23213E-02    rms(broyden)= 0.23208E-02
  rms(prec ) = 0.25207E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4759
  2.3850  2.3850  1.0406  0.9465  1.0490  1.0490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48569.43645800
  -Hartree energ DENC   =    -17753.80075569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25853043
  PAW double counting   =    101289.99842137  -101284.18281773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.56817706
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.80700311 eV

  energy without entropy =     -926.80700311  energy(sigma->0) =     -926.80700311


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




----------------------------------------- Iteration   19(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.05: real time    1.05
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.45: real time    1.46

 eigenvalue-minimisations  :  5840
 total energy-change (2. order) : 0.3797177E-05  (-0.1050522E-04)
 number of electron     855.9999963 magnetization 
 augmentation part      122.1763352 magnetization 

 Broyden mixing:
  rms(total) = 0.59395E-03    rms(broyden)= 0.59280E-03
  rms(prec ) = 0.67078E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3865
  2.5953  2.0318  1.0436  1.0436  1.0216  1.0216  0.9481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48569.43645800
  -Hartree energ DENC   =    -17753.76022025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25867882
  PAW double counting   =    101290.20967442  -101284.38567034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.61725752
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.80699932 eV

  energy without entropy =     -926.80699932  energy(sigma->0) =     -926.80699932


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




----------------------------------------- Iteration   19(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.94: real time    0.94
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.34: real time    1.35

 eigenvalue-minimisations  :  5242
 total energy-change (2. order) :-0.1109496E-05  (-0.2672562E-05)
 number of electron     855.9999963 magnetization 
 augmentation part      122.1761520 magnetization 

 Broyden mixing:
  rms(total) = 0.49357E-03    rms(broyden)= 0.49311E-03
  rms(prec ) = 0.54529E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5073
  2.7486  2.0919  2.0919  1.0625  1.0625  1.0872  0.9152  0.9983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48569.43645800
  -Hartree energ DENC   =    -17753.76462734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25956624
  PAW double counting   =    101290.02063838  -101284.19618461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.61418867
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.80700043 eV

  energy without entropy =     -926.80700043  energy(sigma->0) =     -926.80700043


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




----------------------------------------- Iteration   19(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.26: real time    0.29
  RMM-DIIS:  cpu time    0.86: real time    0.89
    ORTHCH:  cpu time    0.13: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.37

 eigenvalue-minimisations  :  4244
 total energy-change (2. order) :-0.4046597E-06  (-0.8004611E-06)
 number of electron     855.9999963 magnetization 
 augmentation part      122.1761520 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48569.43645800
  -Hartree energ DENC   =    -17753.75091687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25942486
  PAW double counting   =    101289.81602621  -101283.98971778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.62961280
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.80700083 eV

  energy without entropy =     -926.80700083  energy(sigma->0) =     -926.80700083


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




 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 -71.2935       2 -71.5818       3 -71.6501       4 -71.3819       5 -71.9053
       6 -71.3017       7 -71.2934       8 -71.5818       9 -71.6501      10 -71.3819
      11 -71.9053      12 -71.3017      13 -71.2935      14 -71.5818      15 -71.6501
      16 -71.3819      17 -71.9053      18 -71.3017      19 -71.3545      20 -71.9406
      21 -71.3718      22 -71.2723      23 -71.6605      24 -71.5161      25 -71.3545
      26 -71.9406      27 -71.3718      28 -71.2723      29 -71.6606      30 -71.5161
      31 -71.3545      32 -71.9406      33 -71.3718      34 -71.2723      35 -71.6606
      36 -71.5161      37 -71.5121      38 -71.8550      39 -71.8247      40 -71.6045
      41 -72.1262      42 -71.5754      43 -71.5121      44 -71.8551      45 -71.8247
      46 -71.6045      47 -72.1262      48 -71.5754      49 -71.5121      50 -71.8550
      51 -71.8247      52 -71.6045      53 -72.1262      54 -71.5754      55 -71.4822
      56 -71.7926      57 -71.7539      58 -71.5688      59 -72.2618      60 -71.5473
      61 -71.4823      62 -71.7927      63 -71.7538      64 -71.5688      65 -72.2618
      66 -71.5473      67 -71.4822      68 -71.7927      69 -71.7539      70 -71.5688
      71 -72.2618      72 -71.5473      73 -70.9688      74 -71.1635      75 -71.0645
      76 -71.3887      77 -71.0280      78 -44.3833      79 -44.6632      80 -44.5884
      81 -44.4832      82 -45.2938      83 -44.4527      84 -44.3833      85 -44.6632
      86 -44.5884      87 -44.4832      88 -45.2938      89 -44.4527      90 -44.3833
      91 -44.6632      92 -44.5884      93 -44.4832      94 -45.2938      95 -44.4527
      96 -44.9000      97 -45.1890      98 -44.7096      99 -44.8016     100 -45.0539
     101 -44.6311     102 -44.7385     103 -45.1398     104 -44.8626     105 -44.6216
     106 -45.0901     107 -44.7854     108 -86.3257     109 -86.6513     110 -86.6133
     111 -86.4120     112 -86.9810     113 -86.3842     114 -86.3257     115 -86.6513
     116 -86.6133     117 -86.4120     118 -86.9810     119 -86.3842     120 -86.3257
     121 -86.6513     122 -86.6133     123 -86.4120     124 -86.9809     125 -86.3843
     126 -35.7989     127 -36.2411     128 -35.7326     129 -35.6913     130 -35.8393
 
 
 
 E-fermi :   2.2386     XC(G=0):  -9.9336     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4283      2.00000
      2     -36.4276      2.00000
      3     -36.4276      2.00000
      4     -36.3084      2.00000
      5     -36.2509      2.00000
      6     -36.2196      2.00000
      7     -36.1725      2.00000
      8     -36.0078      2.00000
      9     -35.9731      2.00000
     10     -35.9228      2.00000
     11     -35.9032      2.00000
     12     -35.8467      2.00000
     13     -35.8200      2.00000
     14     -35.7918      2.00000
     15     -35.7888      2.00000
     16     -35.7888      2.00000
     17     -35.7489      2.00000
     18     -35.7413      2.00000
     19     -35.7174      2.00000
     20     -35.7141      2.00000
     21     -35.7141      2.00000
     22     -35.6075      2.00000
     23     -35.6048      2.00000
     24     -35.6048      2.00000
     25     -35.5775      2.00000
     26     -35.5748      2.00000
     27     -35.5748      2.00000
     28     -35.5081      2.00000
     29     -35.5054      2.00000
     30     -35.5054      2.00000
     31     -18.6805      2.00000
     32     -18.6701      2.00000
     33     -18.6701      2.00000
     34     -18.4015      2.00000
     35     -18.3590      2.00000
     36     -18.3590      2.00000
     37     -18.3438      2.00000
     38     -18.2832      2.00000
     39     -18.2832      2.00000
     40     -18.1451      2.00000
     41     -18.1164      2.00000
     42     -18.0905      2.00000
     43     -18.0905      2.00000
     44     -18.0577      2.00000
     45     -18.0577      2.00000
     46     -18.0191      2.00000
     47     -17.9374      2.00000
     48     -17.9374      2.00000
     49     -17.7759      2.00000
     50     -17.7308      2.00000
     51     -17.7308      2.00000
     52     -17.7230      2.00000
     53     -17.5920      2.00000
     54     -17.5556      2.00000
     55     -17.5231      2.00000
     56     -17.5231      2.00000
     57     -17.5181      2.00000
     58     -17.4604      2.00000
     59     -17.4604      2.00000
     60     -17.4078      2.00000
     61     -17.4078      2.00000
     62     -17.3741      2.00000
     63     -17.3741      2.00000
     64     -17.3514      2.00000
     65     -17.2639      2.00000
     66     -17.2513      2.00000
     67     -17.2513      2.00000
     68     -17.2321      2.00000
     69     -17.2203      2.00000
     70     -17.2203      2.00000
     71     -17.2124      2.00000
     72     -17.1883      2.00000
     73     -17.1345      2.00000
     74     -17.1232      2.00000
     75     -17.1232      2.00000
     76     -17.1104      2.00000
     77     -17.1007      2.00000
     78     -17.1007      2.00000
     79     -17.0963      2.00000
     80     -17.0583      2.00000
     81     -17.0490      2.00000
     82     -17.0490      2.00000
     83     -17.0233      2.00000
     84     -17.0233      2.00000
     85     -17.0033      2.00000
     86     -17.0033      2.00000
     87     -16.9942      2.00000
     88     -16.9850      2.00000
     89     -16.9850      2.00000
     90     -16.9634      2.00000
     91     -16.9439      2.00000
     92     -16.9378      2.00000
     93     -16.9378      2.00000
     94     -16.9339      2.00000
     95     -16.8992      2.00000
     96     -16.8992      2.00000
     97     -16.8967      2.00000
     98     -16.8967      2.00000
     99     -16.8733      2.00000
    100     -16.8672      2.00000
    101     -16.8598      2.00000
    102     -16.8598      2.00000
    103     -16.8336      2.00000
    104     -16.8336      2.00000
    105     -16.8258      2.00000
    106     -16.8133      2.00000
    107     -16.8133      2.00000
    108     -16.7970      2.00000
    109     -16.7805      2.00000
    110     -16.7673      2.00000
    111     -16.7673      2.00000
    112     -16.7500      2.00000
    113     -16.7418      2.00000
    114     -16.7418      2.00000
    115     -16.7349      2.00000
    116     -16.7250      2.00000
    117     -16.7250      2.00000
    118     -16.7153      2.00000
    119     -16.7153      2.00000
    120     -16.6856      2.00000
    121     -16.6856      2.00000
    122     -16.6579      2.00000
    123     -16.6579      2.00000
    124     -16.6405      2.00000
    125     -16.6355      2.00000
    126     -16.6249      2.00000
    127     -16.6249      2.00000
    128     -16.6093      2.00000
    129     -16.6093      2.00000
    130     -16.6044      2.00000
    131     -16.5304      2.00000
    132     -16.5304      2.00000
    133     -16.5087      2.00000
    134     -16.4901      2.00000
    135     -16.4901      2.00000
    136     -16.4636      2.00000
    137     -16.4116      2.00000
    138     -16.4116      2.00000
    139     -15.7752      2.00000
    140     -15.7752      2.00000
    141     -15.7738      2.00000
    142     -15.7011      2.00000
    143     -15.7011      2.00000
    144     -15.6831      2.00000
    145     -15.5111      2.00000
    146     -15.5111      2.00000
    147     -15.5095      2.00000
    148     -15.4488      2.00000
    149     -15.4347      2.00000
    150     -15.4347      2.00000
    151     -15.4143      2.00000
    152     -15.4143      2.00000
    153     -15.4045      2.00000
    154     -15.3305      2.00000
    155     -15.3217      2.00000
    156     -15.3217      2.00000
    157     -15.2787      2.00000
    158     -15.2688      2.00000
    159     -15.2687      2.00000
    160     -15.2391      2.00000
    161     -15.2324      2.00000
    162     -15.2324      2.00000
    163     -15.2275      2.00000
    164     -15.2082      2.00000
    165     -15.2082      2.00000
    166     -15.1814      2.00000
    167     -15.1814      2.00000
    168     -15.1764      2.00000
    169     -15.1380      2.00000
    170     -15.1380      2.00000
    171     -15.1202      2.00000
    172     -15.1122      2.00000
    173     -15.1122      2.00000
    174     -15.0796      2.00000
    175     -15.0296      2.00000
    176     -15.0257      2.00000
    177     -15.0257      2.00000
    178     -14.9994      2.00000
    179     -14.9994      2.00000
    180     -14.9936      2.00000
    181     -14.9829      2.00000
    182     -14.9813      2.00000
    183     -14.9813      2.00000
    184     -14.9478      2.00000
    185     -14.9082      2.00000
    186     -14.9081      2.00000
    187     -14.8983      2.00000
    188     -14.8909      2.00000
    189     -14.8909      2.00000
    190     -14.8715      2.00000
    191     -14.8194      2.00000
    192     -14.8194      2.00000
    193     -14.8069      2.00000
    194     -14.7144      2.00000
    195     -14.6368      2.00000
    196     -14.5948      2.00000
    197     -14.5161      2.00000
    198      -5.5836      2.00000
    199      -5.3185      2.00000
    200      -5.3185      2.00000
    201      -5.2020      2.00000
    202      -5.1598      2.00000
    203      -5.0092      2.00000
    204      -5.0091      2.00000
    205      -4.9900      2.00000
    206      -4.9527      2.00000
    207      -4.9527      2.00000
    208      -4.8612      2.00000
    209      -4.7794      2.00000
    210      -4.7794      2.00000
    211      -4.7167      2.00000
    212      -4.7167      2.00000
    213      -4.6989      2.00000
    214      -4.6433      2.00000
    215      -4.6433      2.00000
    216      -3.4054      2.00000
    217      -3.3986      2.00000
    218      -3.3986      2.00000
    219      -3.2496      2.00000
    220      -3.1342      2.00000
    221      -3.1342      2.00000
    222      -3.1131      2.00000
    223      -3.1049      2.00000
    224      -3.1049      2.00000
    225      -3.0671      2.00000
    226      -3.0124      2.00000
    227      -2.9747      2.00000
    228      -2.9650      2.00000
    229      -2.9650      2.00000
    230      -2.9566      2.00000
    231      -2.9566      2.00000
    232      -2.8762      2.00000
    233      -2.8762      2.00000
    234      -2.8695      2.00000
    235      -2.8621      2.00000
    236      -2.8336      2.00000
    237      -2.8336      2.00000
    238      -2.7981      2.00000
    239      -2.7981      2.00000
    240      -2.7776      2.00000
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    494       9.4833      0.00000
    495       9.5001      0.00000
    496       9.5045      0.00000
    497       9.5068      0.00000
    498       9.5285      0.00000
    499       9.5430      0.00000
    500       9.5534      0.00000
    501       9.5675      0.00000
    502       9.5723      0.00000
    503       9.5843      0.00000
    504       9.6123      0.00000
    505       9.6229      0.00000
    506       9.6367      0.00000
    507       9.6479      0.00000
    508       9.6509      0.00000
    509       9.6676      0.00000
    510       9.6856      0.00000
    511       9.6980      0.00000
    512       9.7170      0.00000
    513       9.7424      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
 12.343 -15.031   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.031  18.324  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.523   0.026   0.020  10.246  -0.035  -0.027
 -0.065   0.083   0.026  -8.601  -0.053  -0.035  10.351   0.071
 -0.043   0.054   0.020  -0.053  -8.553  -0.027   0.071  10.287
 -0.029   0.037  10.246  -0.035  -0.027 -12.167   0.047   0.036
  0.082  -0.105  -0.035  10.351   0.071   0.047 -12.307  -0.095
  0.054  -0.069  -0.027   0.071  10.287   0.036  -0.095 -12.222
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.153  -0.020   0.061   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.080
  0.164   0.153  -0.043   0.112   2.262  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.080   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16659.43084-16659.45177-15251.01041    -0.00881    -0.00152     0.00356
  Hartree  5664.51070  5664.50098  6424.71213    -0.00309    -0.00060     0.00101
  E(xc)   -4017.22502 -4017.22518 -4012.31338    -0.00011    -0.00000     0.00000
  Local   -2135.77650 -2135.74945 -4243.06354     0.00878     0.00201    -0.00426
  n-local -2152.77055 -2152.77049 -2168.67747     0.00037    -0.00005     0.00014
  augment  1156.35528  1156.35735  1158.88239     0.00144     0.00001     0.00000
  Kinetic 14974.13329 14974.13296 14923.35656    -0.00040     0.00014    -0.00024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.22385   -50.22582   -48.13393    -0.00182    -0.00002     0.00023
  in kB     -49.11255   -49.11447   -47.06887    -0.00178    -0.00002     0.00022
  external pressure =      -48.43 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.414E+01 0.108E+03   -.111E+03 0.532E+01 -.134E+03   0.175E+02 -.948E+01 0.267E+02   -.398E-04 0.721E-04 0.482E-03
   0.950E+02 0.828E+01 0.779E+02   -.113E+03 0.852E+00 -.106E+03   0.181E+02 -.916E+01 0.276E+02   0.218E-03 0.852E-05 -.150E-02
   0.132E+03 0.109E+02 0.126E+03   -.150E+03 -.929E+00 -.151E+03   0.176E+02 -.992E+01 0.254E+02   0.127E-02 0.575E-03 0.125E-02
   -.874E+02 0.177E+01 -.122E+03   0.103E+03 -.127E+02 0.149E+03   -.160E+02 0.109E+02 -.267E+02   -.198E-03 -.232E-04 -.131E-02
   -.150E+03 -.160E+02 -.760E+02   0.168E+03 0.639E+01 0.104E+03   -.179E+02 0.959E+01 -.280E+02   0.109E-02 0.240E-03 0.571E-03
   -.878E+02 -.183E+01 -.905E+02   0.104E+03 -.878E+01 0.118E+03   -.164E+02 0.106E+02 -.276E+02   0.955E-04 -.862E-04 0.488E-03
   -.505E+02 0.792E+02 0.108E+03   0.510E+02 -.990E+02 -.134E+03   -.525E+00 0.199E+02 0.267E+02   -.440E-04 -.705E-04 0.480E-03
   -.547E+02 0.781E+02 0.779E+02   0.558E+02 -.984E+02 -.106E+03   -.111E+01 0.202E+02 0.276E+02   -.118E-03 0.185E-03 -.150E-02
   -.757E+02 0.109E+03 0.126E+03   0.758E+02 -.129E+03 -.151E+03   -.203E+00 0.202E+02 0.254E+02   -.113E-02 0.813E-03 0.125E-02
   0.422E+02 -.766E+02 -.122E+03   -.407E+02 0.959E+02 0.149E+03   -.146E+01 -.193E+02 -.267E+02   0.117E-03 -.161E-03 -.131E-02
   0.890E+02 -.122E+03 -.760E+02   -.896E+02 0.142E+03 0.104E+03   0.632E+00 -.203E+02 -.280E+02   -.745E-03 0.825E-03 0.571E-03
   0.455E+02 -.751E+02 -.905E+02   -.445E+02 0.947E+02 0.118E+03   -.975E+00 -.196E+02 -.276E+02   0.263E-04 0.126E-03 0.493E-03
   -.433E+02 -.833E+02 0.108E+03   0.603E+02 0.937E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   0.851E-04 -.311E-05 0.481E-03
   -.403E+02 -.864E+02 0.779E+02   0.573E+02 0.975E+02 -.106E+03   -.170E+02 -.111E+02 0.276E+02   -.100E-03 -.192E-03 -.150E-02
   -.568E+02 -.120E+03 0.126E+03   0.742E+02 0.130E+03 -.151E+03   -.174E+02 -.103E+02 0.254E+02   -.134E-03 -.138E-02 0.125E-02
   0.452E+02 0.748E+02 -.122E+03   -.627E+02 -.832E+02 0.149E+03   0.174E+02 0.838E+01 -.267E+02   0.801E-04 0.181E-03 -.131E-02
   0.613E+02 0.138E+03 -.760E+02   -.786E+02 -.149E+03 0.104E+03   0.172E+02 0.107E+02 -.280E+02   -.345E-03 -.106E-02 0.577E-03
   0.423E+02 0.770E+02 -.905E+02   -.597E+02 -.859E+02 0.118E+03   0.174E+02 0.893E+01 -.276E+02   -.123E-03 -.398E-04 0.490E-03
   -.941E+02 -.613E+01 0.920E+02   0.112E+03 -.321E+01 -.119E+03   -.177E+02 0.936E+01 0.272E+02   0.843E-04 -.123E-03 -.693E-03
   -.148E+03 -.163E+02 0.644E+02   0.167E+03 0.786E+01 -.918E+02   -.190E+02 0.842E+01 0.274E+02   0.107E-02 0.270E-03 -.534E-03
   -.938E+02 -.256E+01 0.125E+03   0.111E+03 -.710E+01 -.151E+03   -.172E+02 0.965E+01 0.264E+02   -.105E-03 -.509E-04 0.131E-02
   0.877E+02 -.244E+00 -.106E+03   -.104E+03 0.110E+02 0.133E+03   0.163E+02 -.107E+02 -.271E+02   -.504E-05 0.240E-05 -.639E-03
   0.117E+03 0.504E+01 -.127E+03   -.133E+03 0.601E+01 0.153E+03   0.166E+02 -.110E+02 -.261E+02   0.112E-02 0.455E-03 -.953E-03
   0.908E+02 0.472E+01 -.758E+02   -.108E+03 0.577E+01 0.104E+03   0.170E+02 -.105E+02 -.281E+02   0.268E-03 0.335E-04 0.152E-02
   0.524E+02 -.784E+02 0.920E+02   -.532E+02 0.985E+02 -.119E+03   0.755E+00 -.200E+02 0.272E+02   0.644E-04 0.134E-03 -.696E-03
   0.883E+02 -.120E+03 0.644E+02   -.904E+02 0.141E+03 -.918E+02   0.220E+01 -.207E+02 0.274E+02   -.768E-03 0.789E-03 -.526E-03
   0.491E+02 -.799E+02 0.125E+03   -.494E+02 0.997E+02 -.151E+03   0.241E+00 -.197E+02 0.264E+02   0.972E-04 -.665E-04 0.132E-02
   -.436E+02 0.761E+02 -.106E+03   0.425E+02 -.956E+02 0.133E+03   0.116E+01 0.194E+02 -.271E+02   -.116E-05 -.390E-05 -.636E-03
   -.627E+02 0.985E+02 -.127E+03   0.614E+02 -.118E+03 0.153E+03   0.124E+01 0.198E+02 -.261E+02   -.958E-03 0.738E-03 -.958E-03
   -.495E+02 0.763E+02 -.758E+02   0.489E+02 -.962E+02 0.104E+03   0.627E+00 0.199E+02 -.281E+02   -.161E-03 0.215E-03 0.152E-02
   0.417E+02 0.846E+02 0.920E+02   -.587E+02 -.953E+02 -.119E+03   0.170E+02 0.107E+02 0.272E+02   -.150E-03 -.105E-04 -.695E-03
   0.600E+02 0.137E+03 0.644E+02   -.768E+02 -.149E+03 -.918E+02   0.168E+02 0.122E+02 0.274E+02   -.295E-03 -.105E-02 -.522E-03
   0.447E+02 0.825E+02 0.125E+03   -.616E+02 -.926E+02 -.151E+03   0.170E+02 0.101E+02 0.264E+02   0.771E-05 0.118E-03 0.131E-02
   -.441E+02 -.758E+02 -.106E+03   0.615E+02 0.846E+02 0.133E+03   -.174E+02 -.872E+01 -.271E+02   0.569E-05 0.142E-05 -.638E-03
   -.540E+02 -.104E+03 -.127E+03   0.718E+02 0.112E+03 0.153E+03   -.178E+02 -.884E+01 -.261E+02   -.161E-03 -.119E-02 -.958E-03
   -.413E+02 -.810E+02 -.758E+02   0.589E+02 0.904E+02 0.104E+03   -.176E+02 -.943E+01 -.281E+02   -.107E-03 -.249E-03 0.152E-02
   -.628E+02 -.232E+02 0.140E+01   0.885E+02 0.423E+02 -.130E+01   -.257E+02 -.191E+02 -.106E+00   0.302E-03 0.129E-03 0.442E-05
   -.654E+02 -.219E+02 -.261E+02   0.912E+02 0.410E+02 0.259E+02   -.257E+02 -.191E+02 0.198E+00   -.698E-04 0.250E-03 -.107E-02
   -.664E+02 -.198E+02 0.261E+02   0.924E+02 0.387E+02 -.259E+02   -.259E+02 -.189E+02 -.229E+00   -.445E-04 0.139E-03 0.111E-02
   0.635E+02 0.239E+02 -.150E+02   -.893E+02 -.430E+02 0.152E+02   0.257E+02 0.191E+02 -.237E+00   -.245E-03 -.118E-03 -.756E-03
   0.579E+02 0.162E+02 -.340E+01   -.813E+02 -.382E+02 0.345E+01   0.233E+02 0.221E+02 -.418E-01   0.565E-03 0.222E-03 -.322E-04
   0.631E+02 0.234E+02 0.171E+02   -.888E+02 -.425E+02 -.171E+02   0.257E+02 0.191E+02 -.272E-01   -.306E-03 -.543E-04 0.767E-03
   0.515E+02 -.428E+02 0.140E+01   -.808E+02 0.555E+02 -.130E+01   0.294E+02 -.127E+02 -.106E+00   -.262E-03 0.198E-03 0.434E-05
   0.517E+02 -.457E+02 -.261E+02   -.811E+02 0.584E+02 0.259E+02   0.294E+02 -.128E+02 0.198E+00   -.181E-03 -.184E-03 -.107E-02
   0.504E+02 -.476E+02 0.261E+02   -.798E+02 0.606E+02 -.259E+02   0.293E+02 -.130E+02 -.229E+00   -.100E-03 -.107E-03 0.111E-02
   -.525E+02 0.431E+02 -.150E+02   0.819E+02 -.558E+02 0.152E+02   -.294E+02 0.127E+02 -.237E+00   0.225E-03 -.153E-03 -.755E-03
   -.430E+02 0.421E+02 -.340E+01   0.738E+02 -.513E+02 0.344E+01   -.308E+02 0.911E+01 -.417E-01   -.467E-03 0.372E-03 -.325E-04
   -.519E+02 0.430E+02 0.171E+02   0.812E+02 -.557E+02 -.171E+02   -.294E+02 0.127E+02 -.272E-01   0.201E-03 -.238E-03 0.765E-03
   0.113E+02 0.659E+02 0.140E+01   -.762E+01 -.977E+02 -.130E+01   -.369E+01 0.318E+02 -.106E+00   -.414E-04 -.328E-03 0.389E-05
   0.137E+02 0.676E+02 -.261E+02   -.100E+02 -.995E+02 0.259E+02   -.364E+01 0.318E+02 0.197E+00   0.252E-03 -.654E-04 -.107E-02
   0.161E+02 0.675E+02 0.261E+02   -.126E+02 -.994E+02 -.259E+02   -.338E+01 0.319E+02 -.229E+00   0.142E-03 -.342E-04 0.111E-02
   -.110E+02 -.670E+02 -.150E+02   0.736E+01 0.988E+02 0.152E+02   0.369E+01 -.319E+02 -.237E+00   0.209E-04 0.273E-03 -.755E-03
   -.149E+02 -.583E+02 -.340E+01   0.754E+01 0.895E+02 0.345E+01   0.751E+01 -.312E+02 -.419E-01   -.966E-04 -.586E-03 -.323E-04
   -.113E+02 -.664E+02 0.171E+02   0.761E+01 0.982E+02 -.171E+02   0.367E+01 -.318E+02 -.273E-01   0.106E-03 0.292E-03 0.766E-03
   -.863E+02 0.127E+02 0.394E+01   0.115E+03 0.218E+01 -.465E+01   -.284E+02 -.149E+02 0.718E+00   -.858E-04 0.286E-03 -.211E-04
   -.888E+02 0.160E+02 -.206E+02   0.117E+03 -.125E+01 0.196E+02   -.285E+02 -.147E+02 0.937E+00   0.265E-03 -.253E-03 -.154E-02
   -.910E+02 0.184E+02 0.252E+02   0.120E+03 -.369E+01 -.256E+02   -.287E+02 -.147E+02 0.467E+00   0.278E-03 0.163E-03 0.164E-02
   0.861E+02 -.131E+02 -.126E+02   -.115E+03 -.178E+01 0.116E+02   0.284E+02 0.149E+02 0.972E+00   -.219E-04 -.176E-03 -.106E-02
   0.697E+02 0.443E+01 -.102E+01   -.956E+02 -.210E+02 0.437E+00   0.259E+02 0.165E+02 0.574E+00   0.102E-02 0.936E-03 0.205E-03
   0.862E+02 -.132E+02 0.205E+02   -.115E+03 -.167E+01 -.209E+02   0.284E+02 0.149E+02 0.430E+00   0.260E-04 -.348E-03 0.100E-02
   0.321E+02 -.811E+02 0.394E+01   -.593E+02 0.983E+02 -.466E+01   0.272E+02 -.171E+02 0.718E+00   -.202E-03 -.215E-03 -.201E-04
   0.306E+02 -.849E+02 -.206E+02   -.576E+02 0.102E+03 0.196E+02   0.270E+02 -.173E+02 0.938E+00   0.851E-04 0.354E-03 -.154E-02
   0.296E+02 -.880E+02 0.252E+02   -.566E+02 0.105E+03 -.256E+02   0.271E+02 -.175E+02 0.467E+00   -.279E-03 0.154E-03 0.163E-02
   -.317E+02 0.811E+02 -.126E+02   0.588E+02 -.983E+02 0.116E+02   -.271E+02 0.172E+02 0.972E+00   0.165E-03 0.675E-04 -.106E-02
   -.387E+02 0.581E+02 -.102E+01   0.660E+02 -.723E+02 0.436E+00   -.273E+02 0.142E+02 0.574E+00   -.133E-02 0.431E-03 0.209E-03
   -.317E+02 0.812E+02 0.205E+02   0.587E+02 -.984E+02 -.209E+02   -.271E+02 0.171E+02 0.430E+00   0.288E-03 0.197E-03 0.100E-02
   0.542E+02 0.684E+02 0.394E+01   -.555E+02 -.101E+03 -.465E+01   0.127E+01 0.321E+02 0.718E+00   0.291E-03 -.657E-04 -.209E-04
   0.582E+02 0.689E+02 -.206E+02   -.598E+02 -.101E+03 0.196E+02   0.151E+01 0.321E+02 0.938E+00   -.351E-03 -.103E-03 -.155E-02
   0.614E+02 0.696E+02 0.252E+02   -.630E+02 -.102E+03 -.256E+02   0.159E+01 0.322E+02 0.467E+00   0.350E-05 -.320E-03 0.163E-02
   -.544E+02 -.680E+02 -.126E+02   0.557E+02 0.100E+03 0.116E+02   -.133E+01 -.321E+02 0.972E+00   -.142E-03 0.107E-03 -.106E-02
   -.310E+02 -.625E+02 -.102E+01   0.296E+02 0.933E+02 0.437E+00   0.135E+01 -.307E+02 0.574E+00   0.291E-03 -.137E-02 0.208E-03
   -.545E+02 -.680E+02 0.205E+02   0.558E+02 0.100E+03 -.209E+02   -.130E+01 -.320E+02 0.430E+00   -.315E-03 0.152E-03 0.100E-02
   -.186E-03 -.663E-03 0.298E+02   0.154E-03 0.709E-03 -.626E+02   0.313E-04 -.445E-04 0.329E+02   0.174E-05 -.154E-05 -.221E-03
   0.520E-04 -.379E-03 0.100E+03   -.138E-03 0.479E-03 -.133E+03   0.925E-04 -.983E-04 0.332E+02   -.440E-05 0.594E-06 0.303E-02
   0.409E-03 0.636E-03 0.109E+02   -.409E-03 -.672E-03 -.439E+02   -.312E-05 0.340E-04 0.329E+02   0.204E-07 -.164E-09 -.119E-02
   -.183E-03 -.361E-03 -.373E+02   0.132E-03 0.302E-03 0.398E+01   0.583E-04 0.633E-04 0.333E+02   -.176E-05 -.278E-05 -.272E-02
   0.322E-03 0.688E-03 0.487E+02   -.317E-03 -.706E-03 -.815E+02   -.913E-05 0.202E-04 0.328E+02   0.297E-05 -.114E-05 0.822E-03
   0.107E+03 0.484E+02 0.612E+01   -.105E+03 -.492E+02 -.605E+01   -.196E+01 0.759E+00 -.738E-01   -.118E-03 -.324E-03 -.121E-03
   0.112E+03 0.573E+02 -.689E+02   -.110E+03 -.580E+02 0.683E+02   -.181E+01 0.809E+00 0.615E+00   0.246E-03 0.379E-03 -.302E-02
   0.119E+03 0.648E+02 0.860E+02   -.117E+03 -.658E+02 -.853E+02   -.169E+01 0.103E+01 -.738E+00   0.318E-03 0.244E-03 0.315E-02
   -.108E+03 -.485E+02 -.291E+02   0.106E+03 0.493E+02 0.288E+02   0.199E+01 -.747E+00 0.382E+00   -.529E-04 0.305E-04 -.199E-02
   -.162E+03 -.179E+03 -.133E+02   0.158E+03 0.177E+03 0.133E+02   0.331E+01 0.218E+01 0.321E-01   0.124E-02 -.120E-02 -.323E-04
   -.107E+03 -.479E+02 0.412E+02   0.105E+03 0.486E+02 -.407E+02   0.198E+01 -.773E+00 -.526E+00   0.681E-04 0.220E-03 0.182E-02
   -.954E+02 0.684E+02 0.612E+01   0.951E+02 -.664E+02 -.605E+01   0.323E+00 -.208E+01 -.738E-01   0.340E-03 0.613E-04 -.122E-03
   -.106E+03 0.682E+02 -.689E+02   0.105E+03 -.662E+02 0.683E+02   0.206E+00 -.197E+01 0.615E+00   -.444E-03 0.249E-04 -.301E-02
   -.115E+03 0.705E+02 0.860E+02   0.115E+03 -.685E+02 -.853E+02   -.489E-01 -.198E+01 -.738E+00   -.372E-03 0.162E-03 0.316E-02
   0.958E+02 -.689E+02 -.291E+02   -.955E+02 0.668E+02 0.288E+02   -.350E+00 0.210E+01 0.382E+00   -.671E-05 -.579E-04 -.198E-02
   0.236E+03 -.504E+02 -.133E+02   -.233E+03 0.487E+02 0.133E+02   -.354E+01 0.178E+01 0.321E-01   0.441E-03 0.165E-02 -.277E-04
   0.951E+02 -.689E+02 0.412E+02   -.947E+02 0.668E+02 -.407E+02   -.322E+00 0.210E+01 -.526E+00   -.229E-03 -.530E-04 0.182E-02
   -.116E+02 -.117E+03 0.612E+01   0.992E+01 0.116E+03 -.605E+01   0.164E+01 0.132E+01 -.738E-01   -.220E-03 0.262E-03 -.123E-03
   -.634E+01 -.125E+03 -.689E+02   0.473E+01 0.124E+03 0.683E+02   0.161E+01 0.117E+01 0.615E+00   0.202E-03 -.400E-03 -.301E-02
   -.329E+01 -.135E+03 0.860E+02   0.154E+01 0.134E+03 -.853E+02   0.174E+01 0.949E+00 -.738E+00   0.551E-04 -.405E-03 0.315E-02
   0.118E+02 0.117E+03 -.291E+02   -.101E+02 -.116E+03 0.288E+02   -.164E+01 -.135E+01 0.382E+00   0.561E-04 0.327E-04 -.199E-02
   -.744E+02 0.230E+03 -.133E+02   0.741E+02 -.226E+03 0.133E+02   0.230E+00 -.396E+01 0.321E-01   -.166E-02 -.457E-03 -.205E-04
   0.121E+02 0.117E+03 0.412E+02   -.105E+02 -.115E+03 -.407E+02   -.166E+01 -.133E+01 -.526E+00   0.157E-03 -.169E-03 0.182E-02
   0.459E-03 0.378E-03 -.105E+03   -.488E-03 -.365E-03 0.104E+03   0.120E-04 -.109E-04 0.635E+00   0.208E-05 -.115E-05 -.264E-02
   0.204E-03 -.169E-03 -.506E+01   -.164E-03 0.146E-03 0.611E+01   -.198E-04 0.104E-04 -.109E+01   -.249E-05 0.786E-06 0.287E-02
   0.413E-03 0.882E-03 -.312E+02   -.391E-03 -.855E-03 0.316E+02   -.153E-04 -.158E-04 -.401E+00   -.296E-05 -.249E-06 0.887E-03
   -.177E-02 -.455E-04 0.867E+00   0.174E-02 0.634E-04 -.180E+01   0.350E-04 -.134E-04 0.994E+00   -.883E-06 -.213E-05 -.320E-02
   -.120E-02 -.391E-04 0.937E+02   0.120E-02 0.503E-04 -.927E+02   0.195E-04 -.111E-04 -.111E+01   0.229E-05 -.425E-05 0.257E-02
   -.134E-02 -.223E-03 0.721E+02   0.133E-02 0.202E-03 -.720E+02   0.171E-04 0.381E-05 -.107E+00   0.444E-06 0.277E-05 0.109E-02
   -.356E-03 -.502E-03 -.703E+02   0.300E-03 0.435E-03 0.702E+02   0.395E-04 0.479E-04 0.150E+00   0.164E-05 -.544E-06 -.126E-02
   -.186E-03 0.137E-03 -.994E+02   0.191E-03 -.154E-03 0.984E+02   -.421E-05 0.132E-04 0.973E+00   0.172E-05 -.600E-05 -.162E-02
   -.128E-02 -.638E-03 0.373E+00   0.127E-02 0.639E-03 0.584E+00   0.184E-04 -.816E-05 -.984E+00   -.138E-05 0.170E-05 0.285E-02
   0.117E-02 -.412E-03 0.332E+02   -.118E-02 0.402E-03 -.336E+02   0.127E-05 0.226E-04 0.457E+00   -.122E-05 -.171E-05 -.125E-02
   0.790E-03 -.267E-04 -.221E+01   -.763E-03 -.365E-04 0.129E+01   -.208E-04 0.355E-04 0.992E+00   -.546E-05 0.971E-05 -.332E-02
   0.125E-02 0.614E-04 0.107E+03   -.123E-02 -.372E-04 -.107E+03   -.344E-04 -.676E-05 -.658E+00   0.676E-05 -.232E-05 0.290E-02
   0.949E+01 0.418E+02 0.224E+01   -.105E+02 -.410E+02 -.209E+01   0.101E+01 -.853E+00 -.152E+00   -.278E-04 0.313E-04 -.386E-04
   0.131E+02 0.429E+02 -.197E+02   -.141E+02 -.420E+02 0.196E+02   0.110E+01 -.792E+00 0.154E+00   0.289E-03 -.486E-04 -.115E-02
   0.146E+02 0.445E+02 0.219E+02   -.156E+02 -.436E+02 -.214E+02   0.104E+01 -.867E+00 -.519E+00   0.301E-03 0.612E-04 0.123E-02
   -.935E+01 -.422E+02 -.117E+02   0.104E+02 0.413E+02 0.117E+02   -.106E+01 0.839E+00 0.121E+00   -.412E-04 -.375E-05 -.789E-03
   -.410E+02 -.352E+02 -.234E+01   0.430E+02 0.347E+02 0.258E+01   -.205E+01 0.728E+00 -.227E+00   -.811E-04 0.411E-03 0.386E-04
   -.944E+01 -.423E+02 0.164E+02   0.105E+02 0.414E+02 -.161E+02   -.108E+01 0.896E+00 -.386E+00   0.614E-05 -.478E-04 0.712E-03
   -.409E+02 -.127E+02 0.224E+01   0.407E+02 0.114E+02 -.210E+01   0.232E+00 0.130E+01 -.152E+00   -.149E-04 -.389E-04 -.371E-04
   -.437E+02 -.100E+02 -.197E+02   0.435E+02 0.878E+01 0.196E+02   0.134E+00 0.135E+01 0.154E+00   -.104E-03 0.276E-03 -.115E-02
   -.459E+02 -.958E+01 0.219E+02   0.455E+02 0.830E+01 -.214E+02   0.228E+00 0.134E+01 -.519E+00   -.206E-03 0.226E-03 0.123E-02
   0.412E+02 0.130E+02 -.117E+02   -.410E+02 -.117E+02 0.117E+02   -.194E+00 -.134E+01 0.121E+00   0.256E-04 -.352E-04 -.790E-03
   0.510E+02 -.179E+02 -.234E+01   -.515E+02 0.199E+02 0.258E+01   0.394E+00 -.214E+01 -.227E+00   -.316E-03 -.252E-03 0.463E-04
   0.413E+02 0.130E+02 0.164E+02   -.411E+02 -.116E+02 -.161E+02   -.235E+00 -.139E+01 -.386E+00   0.368E-04 0.275E-04 0.713E-03
   0.315E+02 -.291E+02 0.224E+01   -.302E+02 0.296E+02 -.209E+01   -.125E+01 -.452E+00 -.152E+00   0.423E-04 0.764E-05 -.381E-04
   0.305E+02 -.328E+02 -.197E+02   -.293E+02 0.332E+02 0.196E+02   -.124E+01 -.560E+00 0.154E+00   -.185E-03 -.225E-03 -.115E-02
   0.312E+02 -.349E+02 0.219E+02   -.299E+02 0.353E+02 -.214E+02   -.127E+01 -.471E+00 -.519E+00   -.989E-04 -.292E-03 0.124E-02
   -.318E+02 0.292E+02 -.117E+02   0.306E+02 -.297E+02 0.117E+02   0.126E+01 0.502E+00 0.121E+00   0.148E-04 0.381E-04 -.790E-03
   -.997E+01 0.531E+02 -.234E+01   0.855E+01 -.546E+02 0.258E+01   0.166E+01 0.141E+01 -.227E+00   0.383E-03 -.151E-03 0.562E-04
   -.319E+02 0.293E+02 0.164E+02   0.306E+02 -.298E+02 -.161E+02   0.132E+01 0.491E+00 -.386E+00   -.429E-04 0.199E-04 0.711E-03
   -.664E-05 0.105E-03 -.784E+02   0.527E-05 -.107E-03 0.863E+02   -.947E-06 0.146E-05 -.786E+01   0.471E-08 -.425E-08 -.270E-03
   -.610E-04 -.213E-03 -.951E+02   0.808E-04 0.233E-03 0.103E+03   -.167E-04 -.197E-04 -.786E+01   -.434E-08 -.604E-06 -.340E-03
   0.289E-04 0.129E-03 -.731E+02   -.376E-04 -.132E-03 0.809E+02   0.607E-05 0.417E-05 -.785E+01   0.182E-06 -.184E-06 0.995E-04
   -.156E-04 -.111E-03 -.760E+02   0.297E-04 0.112E-03 0.838E+02   -.102E-04 -.196E-05 -.786E+01   0.176E-06 -.958E-07 -.141E-03
   -.122E-03 0.823E-04 -.676E+02   0.145E-03 -.951E-04 0.754E+02   -.251E-04 0.167E-04 -.784E+01   -.397E-06 0.151E-06 0.412E-03
 -----------------------------------------------------------------------------------------------
   -.427E-03 0.177E-03 -.124E+03   -.264E-12 0.272E-12 0.469E-12   0.419E-03 -.260E-03 0.124E+03   -.147E-04 0.687E-05 -.332E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84062      0.68203      0.42443        -0.018789     -0.006099     -0.019438
      2.82703      0.67201      7.35893        -0.002036     -0.027517     -0.051391
      2.87429      0.69470     14.22859        -0.001931      0.052625     -0.033182
      1.86256      7.53735      6.38552         0.011829     -0.019996      0.009865
      2.06427      7.58489     13.27237         0.030583     -0.021513      0.006407
      1.87396      7.55112     20.19931         0.040387      0.012841      0.046017
      7.54120      2.11902      0.42443         0.014651     -0.013067     -0.019241
      7.55668      2.11228      7.35893         0.024838      0.012082     -0.051207
      7.51339      2.14185     14.22860        -0.044594     -0.027999     -0.033210
     -2.68274      6.11676      6.38552         0.011402      0.020181      0.009800
     -2.82476      6.26768     13.27237         0.003344      0.037250      0.006465
     -2.70037      6.11974     20.19931        -0.031328      0.028523      0.046003
      3.94642      5.47135      0.42443         0.004094      0.019286     -0.019393
      3.94453      5.48813      7.35893        -0.022914      0.015475     -0.051197
      3.94056      5.43586     14.22859         0.046521     -0.024653     -0.033148
      0.82018      2.89071      6.38552        -0.023175     -0.000206      0.009751
      0.76049      2.69225     13.27237        -0.033923     -0.015794      0.006500
      0.82642      2.87395     20.19931        -0.009018     -0.041359      0.045926
      1.93973      7.59557      3.88552         0.034456      0.021925     -0.043756
      2.11970      7.62502     10.81146         0.016196     -0.031044     -0.023961
      1.93051      7.58325     17.69795         0.015660     -0.011049     -0.018965
      2.90636      0.72660      2.92592        -0.024352      0.004440      0.028557
      2.93082      0.73142      9.86043         0.000713      0.054592      0.030730
      2.89867      0.71403     16.73034        -0.006803     -0.030751      0.065249
     -2.77176      6.15448      3.88552        -0.036224      0.018834     -0.043733
     -2.88725      6.29561     10.81146         0.018775      0.029585     -0.023996
     -2.75647      6.15267     17.69795         0.001738      0.018988     -0.018841
      7.46972      2.15369      2.92592         0.008323     -0.023336      0.028622
      7.45332      2.17245      9.86044        -0.047622     -0.026604      0.030660
      7.48446      2.15330     16.73034         0.030039      0.009498      0.065234
      0.83202      2.79476      3.88552         0.001737     -0.040808     -0.043791
      0.76754      2.62418     10.81146        -0.035002      0.001425     -0.023975
      0.82595      2.80891     17.69795        -0.017368     -0.008015     -0.018914
      3.95214      5.39213      2.92592         0.016048      0.018866      0.028595
      3.94410      5.36853      9.86044         0.046828     -0.027944      0.030649
      3.94511      5.40508     16.73034        -0.023230      0.021274      0.065252
     -0.84453      4.02801      1.67381        -0.036392     -0.026282     -0.010306
     -0.84281      4.02751      8.61137         0.029428      0.012312     -0.030620
     -0.84191      4.02962     15.46576         0.018036      0.034132      0.036205
      5.62016      4.24559      5.14560         0.015913      0.017491     -0.049306
      5.63070      4.26994     12.03827        -0.079591      0.095519      0.005804
      5.61869      4.24572     18.93660         0.037189      0.021995      0.031965
      1.70998      5.52701      1.67381         0.040774     -0.018303     -0.010306
      1.70956      5.52875      8.61137        -0.025401      0.019336     -0.030635
      1.70727      5.52848     15.46575        -0.038558     -0.001457      0.036206
      3.06529      2.74442      5.14560        -0.023280      0.005109     -0.049307
      3.03893      2.74136     12.03827        -0.042806     -0.116751      0.005816
      3.06591      2.74308     18.93660        -0.037538      0.021168      0.031962
     -0.86546      6.98979      1.67381        -0.004545      0.044487     -0.010309
     -0.86675      6.98855      8.61137        -0.004040     -0.031762     -0.030691
     -0.86537      6.98672     15.46576         0.020548     -0.032709      0.036200
      5.64279      1.28241      5.14560         0.007219     -0.022656     -0.049301
      5.65861      1.26111     12.03827         0.122480      0.021161      0.005778
      5.64364      1.28361     18.93660         0.000422     -0.043010      0.031951
      5.02517      1.03139      1.62930         0.032249     -0.017020      0.002296
      5.03231      1.02226      8.55066        -0.006287     -0.011904     -0.060082
      5.03896      1.02123     15.44658         0.027900     -0.030368      0.065001
     -0.25193      7.24373      5.08299        -0.006150      0.014579      0.002747
     -0.08850      7.20129     12.00354         0.002047     -0.053155     -0.007111
     -0.24999      7.24257     18.90858        -0.022760      0.022819     -0.004554
      6.14637      3.83623      1.62930        -0.001684      0.036616      0.002277
      6.15070      3.84697      8.55066         0.013465      0.000516     -0.060032
      6.14827      3.85324     15.44657         0.012369      0.039341      0.065018
     -1.37122      4.43237      5.08299        -0.009437     -0.012707      0.002728
     -1.41617      4.59513     12.00353         0.044949      0.028427     -0.007085
     -1.37118      4.43464     18.90858        -0.008159     -0.031288     -0.004556
      3.15670      3.40479      1.62930        -0.030846     -0.019448      0.002285
      3.14523      3.40317      8.55066        -0.007187      0.011450     -0.060023
      3.14102      3.39793     15.44657        -0.040254     -0.008920      0.065013
      1.62314      4.86872      5.08299         0.015706     -0.001844      0.002731
      1.50466      4.74840     12.00353        -0.047072      0.024747     -0.007075
      1.62116      4.86762     18.90858         0.031139      0.008249     -0.004548
      0.00000     -0.00000      1.90020         0.000001      0.000000     -0.001415
     -4.77608      8.27241     15.76459         0.000002      0.000003      0.120856
     -0.00000      0.00000      5.36233        -0.000003     -0.000001      0.004403
     -0.00000     -0.00000      8.77802         0.000005      0.000002     -0.025712
     -0.00000      0.00000     19.17459        -0.000001      0.000002     -0.012517
      1.19536      2.07147      1.65316         0.010826      0.009487     -0.003991
      1.18633      2.06157      8.52137         0.027673      0.019028     -0.016953
      1.18413      2.04051     15.51716         0.031607      0.003748      0.010704
      3.58227      6.19938      5.09009        -0.007371      0.005901      0.013725
      3.46974      5.92206     12.03572         0.050181     -0.025129      0.010293
      3.58040      6.19926     18.95153        -0.016258     -0.008064     -0.013465
      7.16054     -0.00052      1.65316        -0.013644      0.004651     -0.004010
      7.17363     -0.00340      8.52137        -0.030314      0.014463     -0.016978
      7.19297      0.00523     15.51716        -0.019058      0.025496      0.010700
      2.39220      0.00265      5.09009        -0.001421     -0.009348      0.013710
      2.68862      0.04385     12.03572        -0.003336      0.056039      0.010279
      2.39323      0.00109     18.95153         0.015120     -0.010060     -0.013478
     -3.57982      6.20147      1.65316         0.002798     -0.014119     -0.003992
     -3.58387      6.21424      8.52137         0.002633     -0.033477     -0.016976
     -3.60101      6.22667     15.51716        -0.012544     -0.029252      0.010709
     -1.19839      2.07038      5.09009         0.008795      0.003443      0.013726
     -1.38229      2.30649     12.03572        -0.046873     -0.030914      0.010309
     -1.19755      2.07206     18.95153         0.001138      0.018112     -0.013462
     -0.00000      5.51494      6.81449        -0.000014      0.000001      0.002198
     -0.00000      5.51494     13.80951         0.000018     -0.000011     -0.030051
     -0.00000      5.51494     20.68231         0.000004      0.000011     -0.029619
      4.77608      2.75747      6.80083         0.000007      0.000003      0.056076
      4.77608      2.75747     13.78630         0.000016     -0.000004     -0.033773
      4.77608      2.75747     20.65677         0.000002     -0.000014     -0.009176
      4.77608      2.75747      3.38222        -0.000015     -0.000019     -0.005736
      4.77608      2.75747     10.25834         0.000003     -0.000009      0.023543
      4.77608      2.75747     17.24090         0.000009     -0.000004     -0.024840
      0.00000      5.51494      3.35608        -0.000008      0.000011      0.037226
      0.00000      5.51494     10.23523         0.000001     -0.000018      0.071451
      0.00000      5.51494     17.22514        -0.000006      0.000016     -0.040531
      3.67308      0.24987      1.66318         0.009933     -0.010878     -0.003658
      3.67465      0.24796      8.58294         0.124632      0.034410      0.018051
      3.68257      0.24695     15.48259         0.092621      0.060427     -0.049026
      1.10228      8.02239      5.11862        -0.019236     -0.011448      0.052173
      1.24818      8.02281     12.03119        -0.079665      0.227983      0.010801
      1.10348      8.02275     18.94044        -0.008689      0.012740     -0.032971
      7.49922      3.05605      1.66318         0.004960      0.013840     -0.003907
      7.50009      3.05836      8.58295        -0.092010      0.090597      0.017782
      7.49701      3.06572     15.48259        -0.098671      0.050039     -0.049003
     -2.72266      5.21582      5.11862         0.019526     -0.010644      0.052238
     -2.79598      5.34197     12.03119        -0.157508     -0.183108      0.010721
     -2.72357      5.21668     18.94044        -0.007075     -0.013731     -0.033105
      3.15593      4.96649      1.66318        -0.014379     -0.003086     -0.003735
      3.15349      4.96608      8.58295        -0.032357     -0.125035      0.017784
      3.14865      4.95974     15.48259         0.005997     -0.110481     -0.049076
      1.62038      3.30661      5.11861        -0.000285      0.022196      0.052335
      1.54779      3.18004     12.03119         0.237163     -0.044739      0.010647
      1.62009      3.30539     18.94044         0.015369      0.001129     -0.032955
     -0.00000      0.00000      6.34034        -0.000002     -0.000000     -0.002457
      0.00000     -0.00000      9.75355         0.000003     -0.000000     -0.017320
     -0.00000      0.00000     20.15352        -0.000002      0.000002     -0.000772
     -4.77608      8.27241      2.87864         0.000004     -0.000000     -0.001805
     -4.77607      8.27241     16.74457        -0.000002      0.000005     -0.001058
 -----------------------------------------------------------------------------------
    total drift:                               -0.000023     -0.000076      0.002575


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.80700083 eV

  energy  without entropy=     -926.80700083  energy(sigma->0) =     -926.80700083
 
 d Force = 0.1995844E-01[ 0.516E-04, 0.399E-01]  d Energy = 0.1989040E-01 0.680E-04
 d Force = 0.1624498E+02[ 0.158E+02, 0.167E+02]  d Ewald  = 0.1624584E+02-0.855E-03


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60897.73 KBytes
  max/ min on nodes  :       5698.81       4749.91

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   15.44: real time   15.57


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.46
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.1927102E-01  (-0.9367947E+00)
 number of electron     855.9999947 magnetization 
 augmentation part      122.1669268 magnetization 

 Broyden mixing:
  rms(total) = 0.11345E+00    rms(broyden)= 0.11322E+00
  rms(prec ) = 0.11473E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48581.90037034
  -Hartree energ DENC   =    -17744.14137409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.13106318
  PAW double counting   =    101289.84218705  -101284.01527701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8021.62821176
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.78772941 eV

  energy without entropy =     -926.78772941  energy(sigma->0) =     -926.78772941


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




----------------------------------------- Iteration   20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.2333349E-01  (-0.2844354E-01)
 number of electron     855.9999947 magnetization 
 augmentation part      122.1709905 magnetization 

 Broyden mixing:
  rms(total) = 0.38641E-01    rms(broyden)= 0.38536E-01
  rms(prec ) = 0.40847E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0496
  1.0496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48581.90037034
  -Hartree energ DENC   =    -17742.45363360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.02610207
  PAW double counting   =    101165.51127271  -101159.68820534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.23048195
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.81106289 eV

  energy without entropy =     -926.81106289  energy(sigma->0) =     -926.81106289


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




----------------------------------------- Iteration   20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.79: real time    0.80
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.20: real time    1.20

 eigenvalue-minimisations  :  4552
 total energy-change (2. order) : 0.3496835E-02  (-0.9054992E-03)
 number of electron     855.9999947 magnetization 
 augmentation part      122.1678743 magnetization 

 Broyden mixing:
  rms(total) = 0.22054E-01    rms(broyden)= 0.22038E-01
  rms(prec ) = 0.23431E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5740
  1.0069  2.1412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48581.90037034
  -Hartree energ DENC   =    -17742.31405888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.03581295
  PAW double counting   =    101130.73144695  -101124.88712146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.39752883
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.80756606 eV

  energy without entropy =     -926.80756606  energy(sigma->0) =     -926.80756606


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




----------------------------------------- Iteration   20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.12: real time    1.13

 eigenvalue-minimisations  :  4204
 total energy-change (2. order) : 0.7969705E-03  (-0.7008146E-03)
 number of electron     855.9999947 magnetization 
 augmentation part      122.1630034 magnetization 

 Broyden mixing:
  rms(total) = 0.74889E-02    rms(broyden)= 0.74769E-02
  rms(prec ) = 0.80315E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4216
  1.9692  1.1478  1.1478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48581.90037034
  -Hartree energ DENC   =    -17742.08811114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.04422020
  PAW double counting   =    101082.52953522  -101076.65235655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.66394004
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.80676909 eV

  energy without entropy =     -926.80676909  energy(sigma->0) =     -926.80676909


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




----------------------------------------- Iteration   20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.00: real time    1.00
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.40: real time    1.41

 eigenvalue-minimisations  :  5756
 total energy-change (2. order) : 0.1634499E-03  (-0.8116200E-04)
 number of electron     855.9999947 magnetization 
 augmentation part      122.1641385 magnetization 

 Broyden mixing:
  rms(total) = 0.32815E-02    rms(broyden)= 0.32787E-02
  rms(prec ) = 0.34962E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4001
  2.4030  1.1413  1.1413  0.9146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48581.90037034
  -Hartree energ DENC   =    -17741.88981424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.02977860
  PAW double counting   =    101074.70033837  -101068.81665267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.85413891
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.80660564 eV

  energy without entropy =     -926.80660564  energy(sigma->0) =     -926.80660564


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




----------------------------------------- Iteration   20(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.12: real time    1.13
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.52: real time    1.53

 eigenvalue-minimisations  :  6513
 total energy-change (2. order) : 0.2573797E-05  (-0.1216358E-04)
 number of electron     855.9999947 magnetization 
 augmentation part      122.1645155 magnetization 

 Broyden mixing:
  rms(total) = 0.15529E-02    rms(broyden)= 0.15521E-02
  rms(prec ) = 0.16859E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4808
  2.4837  1.5891  1.1356  1.1356  1.0601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48581.90037034
  -Hartree energ DENC   =    -17741.84968626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.02892491
  PAW double counting   =    101065.88327599  -101059.99363100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.89936993
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.80660306 eV

  energy without entropy =     -926.80660306  energy(sigma->0) =     -926.80660306


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




----------------------------------------- Iteration   20(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.07: real time    1.07
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.47: real time    1.48

 eigenvalue-minimisations  :  6248
 total energy-change (2. order) :-0.1578810E-05  (-0.5372272E-05)
 number of electron     855.9999947 magnetization 
 augmentation part      122.1643592 magnetization 

 Broyden mixing:
  rms(total) = 0.65531E-03    rms(broyden)= 0.65471E-03
  rms(prec ) = 0.72265E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5041
  2.6957  2.1197  1.0179  1.0179  1.0868  1.0868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48581.90037034
  -Hartree energ DENC   =    -17741.87393687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.03156064
  PAW double counting   =    101064.37278068  -101058.48126408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.87962823
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.80660464 eV

  energy without entropy =     -926.80660464  energy(sigma->0) =     -926.80660464


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




----------------------------------------- Iteration   20(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.96: real time    0.96
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.36: real time    1.37

 eigenvalue-minimisations  :  5366
 total energy-change (2. order) :-0.1411361E-05  (-0.2129586E-05)
 number of electron     855.9999947 magnetization 
 augmentation part      122.1645306 magnetization 

 Broyden mixing:
  rms(total) = 0.31698E-03    rms(broyden)= 0.31664E-03
  rms(prec ) = 0.34953E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5865
  2.6383  2.2047  2.2047  1.0469  0.9718  1.0194  1.0194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48581.90037034
  -Hartree energ DENC   =    -17741.84573878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.03013821
  PAW double counting   =    101064.04575198  -101058.15273055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.90791014
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.80660605 eV

  energy without entropy =     -926.80660605  energy(sigma->0) =     -926.80660605


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




----------------------------------------- Iteration   20(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.67: real time    0.67
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    1.03

 eigenvalue-minimisations  :  3521
 total energy-change (2. order) :-0.2166780E-07  (-0.5713231E-06)
 number of electron     855.9999947 magnetization 
 augmentation part      122.1645306 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48581.90037034
  -Hartree energ DENC   =    -17741.83459559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.03015340
  PAW double counting   =    101065.03988013  -101059.14651055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.91941669
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.80660608 eV

  energy without entropy =     -926.80660608  energy(sigma->0) =     -926.80660608


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




 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 -71.2694       2 -71.5689       3 -71.6842       4 -71.3903       5 -71.8927
       6 -71.2687       7 -71.2695       8 -71.5690       9 -71.6842      10 -71.3904
      11 -71.8926      12 -71.2687      13 -71.2694      14 -71.5690      15 -71.6842
      16 -71.3903      17 -71.8926      18 -71.2687      19 -71.3183      20 -71.9185
      21 -71.3707      22 -71.2447      23 -71.6766      24 -71.5054      25 -71.3183
      26 -71.9185      27 -71.3708      28 -71.2446      29 -71.6766      30 -71.5053
      31 -71.3183      32 -71.9185      33 -71.3707      34 -71.2446      35 -71.6766
      36 -71.5053      37 -71.5008      38 -71.8612      39 -71.8250      40 -71.6000
      41 -72.2351      42 -71.5811      43 -71.5007      44 -71.8611      45 -71.8250
      46 -71.6001      47 -72.2350      48 -71.5810      49 -71.5007      50 -71.8612
      51 -71.8250      52 -71.6000      53 -72.2351      54 -71.5810      55 -71.4639
      56 -71.8507      57 -71.8117      58 -71.5710      59 -72.2545      60 -71.5409
      61 -71.4638      62 -71.8506      63 -71.8117      64 -71.5709      65 -72.2545
      66 -71.5408      67 -71.4639      68 -71.8506      69 -71.8117      70 -71.5709
      71 -72.2545      72 -71.5409      73 -70.9347      74 -71.1580      75 -71.0441
      76 -71.3799      77 -71.0028      78 -44.3497      79 -44.6614      80 -44.5899
      81 -44.4630      82 -45.3017      83 -44.4311      84 -44.3497      85 -44.6614
      86 -44.5899      87 -44.4630      88 -45.3016      89 -44.4311      90 -44.3496
      91 -44.6614      92 -44.5899      93 -44.4630      94 -45.3016      95 -44.4311
      96 -44.9040      97 -45.1795      98 -44.6980      99 -44.8159     100 -45.1491
     101 -44.6254     102 -44.7239     103 -45.2268     104 -44.8789     105 -44.6149
     106 -45.0855     107 -44.7800     108 -86.3076     109 -86.6741     110 -86.6418
     111 -86.4073     112 -87.0051     113 -86.3790     114 -86.3076     115 -86.6741
     116 -86.6418     117 -86.4073     118 -87.0051     119 -86.3789     120 -86.3076
     121 -86.6741     122 -86.6418     123 -86.4073     124 -87.0051     125 -86.3789
     126 -35.7768     127 -36.2185     128 -35.7039     129 -35.6566     130 -35.8890
 
 
 
 E-fermi :   2.2370     XC(G=0):  -9.9346     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4359      2.00000
      2     -36.4352      2.00000
      3     -36.4352      2.00000
      4     -36.3365      2.00000
      5     -36.2993      2.00000
      6     -36.2661      2.00000
      7     -36.2151      2.00000
      8     -36.0119      2.00000
      9     -35.9898      2.00000
     10     -35.9371      2.00000
     11     -35.8979      2.00000
     12     -35.8323      2.00000
     13     -35.8083      2.00000
     14     -35.7903      2.00000
     15     -35.7873      2.00000
     16     -35.7873      2.00000
     17     -35.7429      2.00000
     18     -35.7342      2.00000
     19     -35.7193      2.00000
     20     -35.7159      2.00000
     21     -35.7159      2.00000
     22     -35.5876      2.00000
     23     -35.5849      2.00000
     24     -35.5849      2.00000
     25     -35.5564      2.00000
     26     -35.5537      2.00000
     27     -35.5537      2.00000
     28     -35.4750      2.00000
     29     -35.4723      2.00000
     30     -35.4722      2.00000
     31     -18.6772      2.00000
     32     -18.6741      2.00000
     33     -18.6741      2.00000
     34     -18.4191      2.00000
     35     -18.3712      2.00000
     36     -18.3712      2.00000
     37     -18.3620      2.00000
     38     -18.2951      2.00000
     39     -18.2950      2.00000
     40     -18.1361      2.00000
     41     -18.1043      2.00000
     42     -18.0784      2.00000
     43     -18.0783      2.00000
     44     -18.0445      2.00000
     45     -18.0445      2.00000
     46     -17.9983      2.00000
     47     -17.9177      2.00000
     48     -17.9177      2.00000
     49     -17.8074      2.00000
     50     -17.7437      2.00000
     51     -17.7305      2.00000
     52     -17.7305      2.00000
     53     -17.6077      2.00000
     54     -17.5616      2.00000
     55     -17.5355      2.00000
     56     -17.5355      2.00000
     57     -17.5331      2.00000
     58     -17.4857      2.00000
     59     -17.4857      2.00000
     60     -17.4316      2.00000
     61     -17.4316      2.00000
     62     -17.4002      2.00000
     63     -17.4002      2.00000
     64     -17.3512      2.00000
     65     -17.2912      2.00000
     66     -17.2912      2.00000
     67     -17.2840      2.00000
     68     -17.2440      2.00000
     69     -17.2440      2.00000
     70     -17.2362      2.00000
     71     -17.2255      2.00000
     72     -17.2111      2.00000
     73     -17.1451      2.00000
     74     -17.1296      2.00000
     75     -17.1296      2.00000
     76     -17.1184      2.00000
     77     -17.1094      2.00000
     78     -17.1094      2.00000
     79     -17.0904      2.00000
     80     -17.0527      2.00000
     81     -17.0518      2.00000
     82     -17.0518      2.00000
     83     -17.0185      2.00000
     84     -17.0185      2.00000
     85     -16.9979      2.00000
     86     -16.9979      2.00000
     87     -16.9884      2.00000
     88     -16.9820      2.00000
     89     -16.9820      2.00000
     90     -16.9529      2.00000
     91     -16.9384      2.00000
     92     -16.9384      2.00000
     93     -16.9271      2.00000
     94     -16.9194      2.00000
     95     -16.8983      2.00000
     96     -16.8983      2.00000
     97     -16.8925      2.00000
     98     -16.8925      2.00000
     99     -16.8657      2.00000
    100     -16.8651      2.00000
    101     -16.8651      2.00000
    102     -16.8599      2.00000
    103     -16.8244      2.00000
    104     -16.8244      2.00000
    105     -16.8093      2.00000
    106     -16.8068      2.00000
    107     -16.8068      2.00000
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    350       0.2966      2.00000
    351       0.3024      2.00000
    352       0.3390      2.00000
    353       0.3628      2.00000
    354       0.3830      2.00000
    355       0.4127      2.00000
    356       0.4363      2.00000
    357       0.4512      2.00000
    358       0.4828      2.00000
    359       0.5086      2.00000
    360       0.5217      2.00000
    361       0.5942      2.00000
    362       0.6094      2.00000
    363       0.6446      2.00000
    364       0.6647      2.00000
    365       0.6821      2.00000
    366       0.7393      2.00000
    367       0.7803      2.00000
    368       0.8415      2.00000
    369       0.8547      2.00000
    370       0.8844      2.00000
    371       0.8951      2.00000
    372       0.9458      2.00000
    373       0.9571      2.00000
    374       0.9851      2.00000
    375       1.0111      2.00000
    376       1.0407      2.00000
    377       1.0632      2.00000
    378       1.0708      2.00000
    379       1.0851      2.00000
    380       1.1271      2.00000
    381       1.1393      2.00000
    382       1.1519      2.00000
    383       1.1832      2.00000
    384       1.1864      2.00000
    385       1.2041      2.00000
    386       1.2127      2.00000
    387       1.2276      2.00000
    388       1.2399      2.00000
    389       1.2494      2.00000
    390       1.2757      2.00000
    391       1.2848      2.00000
    392       1.3064      2.00000
    393       1.3231      2.00000
    394       1.3414      2.00000
    395       1.3534      2.00000
    396       1.3541      2.00000
    397       1.3760      2.00000
    398       1.3856      2.00000
    399       1.4052      2.00000
    400       1.4224      2.00000
    401       1.4333      2.00000
    402       1.4368      2.00000
    403       1.4589      2.00000
    404       1.4685      2.00000
    405       1.4782      2.00000
    406       1.4904      2.00000
    407       1.5131      2.00000
    408       1.5299      2.00000
    409       1.5602      2.00000
    410       1.5683      2.00000
    411       1.5774      2.00000
    412       1.5807      2.00000
    413       1.6060      2.00000
    414       1.6240      2.00000
    415       1.6513      2.00000
    416       1.6694      2.00000
    417       1.6789      2.00000
    418       1.7014      2.00000
    419       1.7239      2.00000
    420       1.7439      2.00000
    421       1.7602      2.00000
    422       1.7821      2.00000
    423       1.8027      2.00000
    424       1.8456      2.00000
    425       1.8990      2.00000
    426       1.9269      2.00000
    427       1.9612      2.00000
    428       2.0089      2.00000
    429       6.2791      0.00000
    430       7.7068      0.00000
    431       7.8703      0.00000
    432       7.9147      0.00000
    433       7.9246      0.00000
    434       8.0420      0.00000
    435       8.1785      0.00000
    436       8.2434      0.00000
    437       8.2708      0.00000
    438       8.3232      0.00000
    439       8.3854      0.00000
    440       8.4109      0.00000
    441       8.4955      0.00000
    442       8.5137      0.00000
    443       8.5388      0.00000
    444       8.5744      0.00000
    445       8.6134      0.00000
    446       8.6259      0.00000
    447       8.6391      0.00000
    448       8.6580      0.00000
    449       8.6741      0.00000
    450       8.6926      0.00000
    451       8.7398      0.00000
    452       8.7919      0.00000
    453       8.7979      0.00000
    454       8.8222      0.00000
    455       8.8430      0.00000
    456       8.8615      0.00000
    457       8.8782      0.00000
    458       8.8979      0.00000
    459       8.9184      0.00000
    460       8.9201      0.00000
    461       8.9408      0.00000
    462       8.9556      0.00000
    463       8.9881      0.00000
    464       9.0062      0.00000
    465       9.0153      0.00000
    466       9.0478      0.00000
    467       9.0684      0.00000
    468       9.0858      0.00000
    469       9.1099      0.00000
    470       9.1219      0.00000
    471       9.1323      0.00000
    472       9.1535      0.00000
    473       9.1667      0.00000
    474       9.1794      0.00000
    475       9.2023      0.00000
    476       9.2148      0.00000
    477       9.2233      0.00000
    478       9.2331      0.00000
    479       9.2560      0.00000
    480       9.2790      0.00000
    481       9.2865      0.00000
    482       9.3019      0.00000
    483       9.3079      0.00000
    484       9.3187      0.00000
    485       9.3499      0.00000
    486       9.3606      0.00000
    487       9.3747      0.00000
    488       9.3814      0.00000
    489       9.3968      0.00000
    490       9.4233      0.00000
    491       9.4291      0.00000
    492       9.4363      0.00000
    493       9.4729      0.00000
    494       9.4853      0.00000
    495       9.5017      0.00000
    496       9.5088      0.00000
    497       9.5099      0.00000
    498       9.5307      0.00000
    499       9.5393      0.00000
    500       9.5571      0.00000
    501       9.5645      0.00000
    502       9.5706      0.00000
    503       9.5894      0.00000
    504       9.6118      0.00000
    505       9.6234      0.00000
    506       9.6363      0.00000
    507       9.6512      0.00000
    508       9.6561      0.00000
    509       9.6605      0.00000
    510       9.6897      0.00000
    511       9.6933      0.00000
    512       9.7127      0.00000
    513       9.7374      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
 12.339 -15.026   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.026  18.318  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.518   0.026   0.020  10.239  -0.035  -0.027
 -0.065   0.083   0.026  -8.596  -0.053  -0.035  10.344   0.071
 -0.043   0.054   0.020  -0.053  -8.548  -0.027   0.071  10.280
 -0.029   0.037  10.239  -0.035  -0.027 -12.157   0.047   0.036
  0.082  -0.105  -0.035  10.344   0.071   0.047 -12.298  -0.095
  0.054  -0.069  -0.027   0.071  10.280   0.036  -0.095 -12.212
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.086   0.248   0.164  -0.037   0.109   0.072
  0.522   0.137  -0.081   0.232   0.153  -0.020   0.060   0.040
 -0.086  -0.081   2.211  -0.036  -0.043   0.263  -0.036  -0.030
  0.248   0.232  -0.036   2.378   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16654.05263-16654.05227-15274.25216     0.00970     0.00140    -0.00367
  Hartree  5662.61222  5662.60568  6416.61152    -0.00074    -0.00021     0.00008
  E(xc)   -4016.97862 -4016.97879 -4012.00862    -0.00013    -0.00000     0.00001
  Local   -2138.04023 -2138.03585 -4213.66113    -0.01031    -0.00109     0.00324
  n-local -2152.02582 -2152.02439 -2170.53207     0.00228     0.00016    -0.00044
  augment  1156.23062  1156.23269  1158.89441     0.00090     0.00001     0.00001
  Kinetic 14971.90618 14971.90457 14923.89113    -0.00172    -0.00004     0.00018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.36849   -50.36856   -51.07713    -0.00003     0.00024    -0.00058
  in kB     -49.25399   -49.25406   -49.94695    -0.00003     0.00024    -0.00057
  external pressure =      -49.48 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 0.414E+01 0.107E+03   -.111E+03 0.531E+01 -.134E+03   0.175E+02 -.945E+01 0.266E+02   0.203E-03 0.360E-04 -.387E-03
   0.948E+02 0.873E+01 0.763E+02   -.113E+03 0.193E+00 -.104E+03   0.181E+02 -.897E+01 0.275E+02   0.160E-03 0.772E-04 0.196E-03
   0.131E+03 0.115E+02 0.125E+03   -.149E+03 -.162E+01 -.150E+03   0.177E+02 -.986E+01 0.253E+02   0.298E-03 0.140E-03 -.354E-03
   -.875E+02 0.202E+01 -.122E+03   0.104E+03 -.130E+02 0.148E+03   -.161E+02 0.110E+02 -.267E+02   -.192E-03 -.687E-04 0.815E-03
   -.149E+03 -.152E+02 -.748E+02   0.167E+03 0.544E+01 0.102E+03   -.179E+02 0.985E+01 -.276E+02   -.237E-03 -.374E-03 0.235E-03
   -.873E+02 -.187E+01 -.897E+02   0.104E+03 -.862E+01 0.117E+03   -.164E+02 0.105E+02 -.275E+02   -.175E-03 -.106E-03 -.424E-03
   -.504E+02 0.790E+02 0.107E+03   0.509E+02 -.988E+02 -.134E+03   -.560E+00 0.199E+02 0.266E+02   -.133E-03 0.158E-03 -.386E-03
   -.550E+02 0.778E+02 0.763E+02   0.563E+02 -.978E+02 -.104E+03   -.128E+01 0.201E+02 0.275E+02   -.147E-03 0.101E-03 0.197E-03
   -.757E+02 0.108E+03 0.125E+03   0.760E+02 -.128E+03 -.150E+03   -.324E+00 0.203E+02 0.253E+02   -.270E-03 0.186E-03 -.353E-03
   0.420E+02 -.768E+02 -.122E+03   -.405E+02 0.962E+02 0.148E+03   -.145E+01 -.194E+02 -.267E+02   0.156E-03 -.133E-03 0.816E-03
   0.879E+02 -.122E+03 -.748E+02   -.884E+02 0.142E+03 0.102E+03   0.429E+00 -.204E+02 -.276E+02   0.442E-03 -.176E-04 0.236E-03
   0.453E+02 -.746E+02 -.897E+02   -.443E+02 0.941E+02 0.117E+03   -.926E+00 -.195E+02 -.275E+02   0.180E-03 -.977E-04 -.424E-03
   -.432E+02 -.831E+02 0.107E+03   0.601E+02 0.935E+02 -.134E+03   -.169E+02 -.104E+02 0.266E+02   -.693E-04 -.193E-03 -.386E-03
   -.399E+02 -.865E+02 0.763E+02   0.566E+02 0.976E+02 -.104E+03   -.168E+02 -.112E+02 0.275E+02   -.129E-04 -.178E-03 0.198E-03
   -.557E+02 -.120E+03 0.125E+03   0.732E+02 0.130E+03 -.150E+03   -.174E+02 -.104E+02 0.253E+02   -.259E-04 -.328E-03 -.353E-03
   0.455E+02 0.747E+02 -.122E+03   -.631E+02 -.832E+02 0.148E+03   0.175E+02 0.846E+01 -.267E+02   0.362E-04 0.201E-03 0.816E-03
   0.616E+02 0.137E+03 -.748E+02   -.790E+02 -.148E+03 0.102E+03   0.175E+02 0.106E+02 -.276E+02   -.206E-03 0.391E-03 0.237E-03
   0.420E+02 0.765E+02 -.897E+02   -.593E+02 -.854E+02 0.117E+03   0.173E+02 0.892E+01 -.275E+02   -.538E-05 0.204E-03 -.424E-03
   -.936E+02 -.623E+01 0.912E+02   0.111E+03 -.295E+01 -.118E+03   -.176E+02 0.922E+01 0.271E+02   -.200E-03 -.906E-04 0.456E-03
   -.147E+03 -.155E+02 0.632E+02   0.166E+03 0.686E+01 -.900E+02   -.189E+02 0.867E+01 0.270E+02   -.257E-03 -.379E-03 -.898E-04
   -.936E+02 -.222E+01 0.125E+03   0.111E+03 -.750E+01 -.151E+03   -.173E+02 0.971E+01 0.263E+02   -.121E-03 -.646E-04 -.113E-02
   0.874E+02 -.180E+00 -.106E+03   -.104E+03 0.109E+02 0.133E+03   0.163E+02 -.107E+02 -.271E+02   0.197E-03 0.612E-04 0.575E-03
   0.116E+03 0.564E+01 -.126E+03   -.132E+03 0.531E+01 0.152E+03   0.167E+02 -.109E+02 -.259E+02   0.285E-03 0.890E-04 0.492E-03
   0.904E+02 0.537E+01 -.739E+02   -.107E+03 0.485E+01 0.102E+03   0.169E+02 -.103E+02 -.280E+02   0.777E-04 0.984E-04 -.351E-03
   0.522E+02 -.780E+02 0.912E+02   -.531E+02 0.978E+02 -.118E+03   0.838E+00 -.199E+02 0.271E+02   0.179E-03 -.128E-03 0.455E-03
   0.869E+02 -.120E+03 0.632E+02   -.889E+02 0.140E+03 -.900E+02   0.197E+01 -.207E+02 0.270E+02   0.456E-03 -.333E-04 -.890E-04
   0.487E+02 -.800E+02 0.125E+03   -.489E+02 0.998E+02 -.151E+03   0.224E+00 -.198E+02 0.263E+02   0.117E-03 -.719E-04 -.113E-02
   -.436E+02 0.758E+02 -.106E+03   0.424E+02 -.952E+02 0.133E+03   0.114E+01 0.195E+02 -.271E+02   -.152E-03 0.140E-03 0.575E-03
   -.628E+02 0.975E+02 -.126E+03   0.616E+02 -.117E+03 0.152E+03   0.111E+01 0.199E+02 -.259E+02   -.221E-03 0.202E-03 0.489E-03
   -.499E+02 0.756E+02 -.739E+02   0.494E+02 -.953E+02 0.102E+03   0.419E+00 0.198E+02 -.280E+02   -.124E-03 0.181E-04 -.351E-03
   0.414E+02 0.842E+02 0.912E+02   -.582E+02 -.948E+02 -.118E+03   0.168E+02 0.107E+02 0.271E+02   0.207E-04 0.219E-03 0.455E-03
   0.601E+02 0.135E+03 0.632E+02   -.770E+02 -.147E+03 -.900E+02   0.170E+02 0.121E+02 0.270E+02   -.199E-03 0.412E-03 -.903E-04
   0.449E+02 0.822E+02 0.125E+03   -.619E+02 -.923E+02 -.151E+03   0.171E+02 0.101E+02 0.263E+02   0.285E-05 0.137E-03 -.113E-02
   -.439E+02 -.756E+02 -.106E+03   0.613E+02 0.844E+02 0.133E+03   -.174E+02 -.874E+01 -.271E+02   -.446E-04 -.201E-03 0.575E-03
   -.530E+02 -.103E+03 -.126E+03   0.708E+02 0.112E+03 0.152E+03   -.178E+02 -.899E+01 -.259E+02   -.656E-04 -.291E-03 0.489E-03
   -.406E+02 -.810E+02 -.739E+02   0.578E+02 0.905E+02 0.102E+03   -.174E+02 -.953E+01 -.280E+02   0.470E-04 -.116E-03 -.351E-03
   -.632E+02 -.237E+02 0.130E+01   0.890E+02 0.428E+02 -.121E+01   -.258E+02 -.191E+02 -.996E-01   -.373E-05 0.701E-04 0.848E-04
   -.654E+02 -.213E+02 -.273E+02   0.912E+02 0.402E+02 0.270E+02   -.259E+02 -.189E+02 0.244E+00   0.255E-03 0.419E-03 0.532E-03
   -.661E+02 -.189E+02 0.273E+02   0.920E+02 0.376E+02 -.269E+02   -.260E+02 -.187E+02 -.334E+00   0.357E-03 0.553E-03 -.577E-03
   0.637E+02 0.240E+02 -.149E+02   -.895E+02 -.430E+02 0.149E+02   0.258E+02 0.191E+02 -.672E-01   -.654E-04 -.146E-03 0.749E-03
   0.584E+02 0.184E+02 -.336E+01   -.823E+02 -.410E+02 0.338E+01   0.235E+02 0.224E+02 -.697E-02   0.376E-03 0.455E-03 0.128E-03
   0.634E+02 0.237E+02 0.169E+02   -.893E+02 -.428E+02 -.168E+02   0.258E+02 0.191E+02 -.153E+00   0.714E-06 -.860E-04 -.937E-03
   0.521E+02 -.429E+02 0.130E+01   -.816E+02 0.557E+02 -.121E+01   0.295E+02 -.128E+02 -.994E-01   -.594E-04 -.367E-04 0.846E-04
   0.512E+02 -.459E+02 -.273E+02   -.804E+02 0.589E+02 0.270E+02   0.293E+02 -.130E+02 0.244E+00   -.490E-03 0.113E-04 0.533E-03
   0.494E+02 -.478E+02 0.273E+02   -.785E+02 0.609E+02 -.269E+02   0.292E+02 -.132E+02 -.334E+00   -.657E-03 0.334E-04 -.578E-03
   -.526E+02 0.432E+02 -.149E+02   0.820E+02 -.560E+02 0.149E+02   -.294E+02 0.128E+02 -.671E-01   0.158E-03 0.149E-04 0.748E-03
   -.451E+02 0.414E+02 -.336E+01   0.766E+02 -.508E+02 0.338E+01   -.312E+02 0.918E+01 -.704E-02   -.580E-03 0.990E-04 0.128E-03
   -.522E+02 0.431E+02 0.169E+02   0.817E+02 -.559E+02 -.168E+02   -.294E+02 0.128E+02 -.153E+00   0.743E-04 0.418E-04 -.937E-03
   0.111E+02 0.665E+02 0.130E+01   -.743E+01 -.985E+02 -.121E+01   -.366E+01 0.319E+02 -.993E-01   0.623E-04 -.333E-04 0.849E-04
   0.142E+02 0.673E+02 -.273E+02   -.108E+02 -.991E+02 0.270E+02   -.343E+01 0.318E+02 0.244E+00   0.235E-03 -.432E-03 0.533E-03
   0.167E+02 0.667E+02 0.273E+02   -.135E+02 -.985E+02 -.269E+02   -.321E+01 0.319E+02 -.334E+00   0.299E-03 -.586E-03 -.578E-03
   -.111E+02 -.671E+02 -.149E+02   0.746E+01 0.990E+02 0.149E+02   0.362E+01 -.319E+02 -.672E-01   -.921E-04 0.129E-03 0.749E-03
   -.133E+02 -.598E+02 -.336E+01   0.567E+01 0.918E+02 0.338E+01   0.764E+01 -.316E+02 -.699E-02   0.206E-03 -.555E-03 0.128E-03
   -.112E+02 -.668E+02 0.169E+02   0.758E+01 0.987E+02 -.168E+02   0.363E+01 -.319E+02 -.153E+00   -.741E-04 0.437E-04 -.937E-03
   -.860E+02 0.127E+02 0.387E+01   0.114E+03 0.225E+01 -.457E+01   -.284E+02 -.149E+02 0.703E+00   0.752E-04 -.638E-06 0.923E-04
   -.891E+02 0.155E+02 -.213E+02   0.118E+03 -.638E+00 0.201E+02   -.288E+02 -.148E+02 0.116E+01   0.449E-04 -.159E-03 0.151E-03
   -.909E+02 0.182E+02 0.259E+02   0.120E+03 -.347E+01 -.260E+02   -.289E+02 -.147E+02 0.187E+00   0.142E-03 -.933E-04 -.192E-03
   0.860E+02 -.129E+02 -.124E+02   -.115E+03 -.201E+01 0.113E+02   0.285E+02 0.149E+02 0.111E+01   -.396E-04 -.813E-05 0.648E-03
   0.694E+02 0.500E+01 -.102E+01   -.951E+02 -.217E+02 0.438E+00   0.258E+02 0.167E+02 0.579E+00   -.171E-03 -.622E-03 0.122E-03
   0.858E+02 -.129E+02 0.204E+02   -.114E+03 -.200E+01 -.207E+02   0.284E+02 0.149E+02 0.330E+00   -.989E-04 -.422E-04 -.820E-03
   0.320E+02 -.808E+02 0.387E+01   -.591E+02 0.979E+02 -.457E+01   0.271E+02 -.171E+02 0.703E+00   -.376E-04 0.655E-04 0.921E-04
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 -----------------------------------------------------------------------------------------------
   0.138E-02 0.700E-03 -.124E+03   0.360E-13 -.161E-12 0.554E-12   -.138E-02 -.749E-03 0.124E+03   0.968E-05 0.625E-05 -.422E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84010      0.68204      0.42391         0.012035     -0.009444      0.008730
      2.82768      0.67081      7.35686         0.084585     -0.041207      0.080308
      2.87791      0.69879     14.22736         0.066029      0.058947      0.011918
      1.86275      7.53645      6.38614         0.000423     -0.024284      0.028148
      2.07582      7.58437     13.27184        -0.087523      0.085448     -0.102174
      1.87540      7.55157     20.20031        -0.027502      0.038257     -0.072744
      7.54145      2.11858      0.42392         0.002249      0.014867      0.008353
      7.55739      2.11344      7.35687        -0.006565      0.093557      0.079928
      7.50804      2.14294     14.22737        -0.084065      0.027737      0.011941
     -2.68206      6.11737      6.38614         0.020829      0.012673      0.028342
     -2.83009      6.27794     13.27184        -0.030237     -0.118643     -0.102303
     -2.70147      6.12077     20.20032        -0.019411     -0.042957     -0.072812
      3.94669      5.47179      0.42391        -0.014158     -0.005654      0.008612
      3.94317      5.48816      7.35687        -0.077717     -0.052444      0.079893
      3.94229      5.43068     14.22737         0.018051     -0.086642      0.011867
      0.81931      2.89099      6.38613        -0.021362      0.011691      0.028351
      0.75426      2.68251     13.27184         0.117870      0.033151     -0.102361
      0.82608      2.87248     20.20031         0.046833      0.004663     -0.072643
      1.94093      7.59622      3.88438        -0.039131      0.038035      0.078816
      2.12996      7.62420     10.81099        -0.121731      0.074198      0.114163
      1.93100      7.58260     17.69687        -0.007476     -0.002976     -0.012945
      2.90556      0.72681      2.92669         0.016952     -0.009283     -0.022167
      2.93402      0.73526      9.86185         0.089899      0.044718     -0.049186
      2.89963      0.71255     16.73323         0.082917     -0.046526     -0.100156
     -2.77292      6.15520      3.88438        -0.013377     -0.052785      0.078740
     -2.89167      6.30491     10.81099        -0.003395     -0.142555      0.114174
     -2.75616      6.15341     17.69687         0.006244     -0.004812     -0.013191
      7.46994      2.15289      2.92670        -0.000371      0.019354     -0.022312
      7.44839      2.17330      9.86186        -0.083644      0.055544     -0.049271
      7.48527      2.15488     16.73323        -0.001177      0.095066     -0.100167
      0.83198      2.79340      3.88438         0.052530      0.014868      0.078891
      0.76170      2.61571     10.81099         0.125095      0.068314      0.114113
      0.82515      2.80881     17.69687         0.001155      0.007935     -0.012985
      3.95273      5.39272      2.92669        -0.016556     -0.010041     -0.022235
      3.94582      5.36384      9.86186        -0.006256     -0.100203     -0.049226
      3.94334      5.40499     16.73323        -0.081762     -0.048568     -0.100208
     -0.84527      4.02703      1.67353         0.007158      0.020927     -0.007808
     -0.84181      4.02817      8.61157        -0.042213     -0.014521     -0.016265
     -0.84110      4.03111     15.46554        -0.087327     -0.030977      0.010352
      5.62017      4.24643      5.14492         0.007721     -0.004770     -0.017515
      5.62959      4.27575     12.03816        -0.336158     -0.157520      0.015637
      5.61939      4.24679     18.93695        -0.016539     -0.032711      0.009863
      1.71120      5.52687      1.67352        -0.021416     -0.004451     -0.007787
      1.70848      5.52929      8.61157         0.033790     -0.029354     -0.016267
      1.70558      5.52843     15.46554         0.070479     -0.060122      0.010339
      3.06455      2.74401      5.14492         0.000615      0.008959     -0.017508
      3.03446      2.73749     12.03816         0.304216     -0.212286      0.015626
      3.06464      2.74315     18.93694         0.036396      0.002173      0.009890
     -0.86594      6.99092      1.67352         0.014557     -0.016300     -0.007766
     -0.86668      6.98735      8.61157         0.008540      0.043864     -0.016275
     -0.86448      6.98527     15.46554         0.016818      0.091113      0.010358
      5.64351      1.28198      5.14492        -0.008074     -0.004059     -0.017523
      5.66419      1.25917     12.03816         0.031664      0.369859      0.015625
      5.64421      1.28248     18.93695        -0.020057      0.030387      0.009894
      5.02612      1.03141      1.62939         0.002852     -0.020976     -0.000141
      5.03413      1.02055      8.54573         0.099388      0.069977     -0.024017
      5.04227      1.01988     15.45197         0.086301      0.041248      0.011526
     -0.25209      7.24395      5.08229        -0.015198     -0.000328      0.024322
     -0.08253      7.20138     12.00422         0.043013      0.052130     -0.001390
     -0.25066      7.24275     18.90902         0.002078      0.027160     -0.019572
      6.14586      3.83704      1.62939         0.017285      0.012604     -0.000170
      6.15127      3.84941      8.54573        -0.110180      0.051008     -0.024026
      6.14778      3.85679     15.45197        -0.078920      0.054153      0.011540
     -1.37132      4.43212      5.08228         0.007711     -0.012843      0.024339
     -1.41924      4.60026     12.00422        -0.066484      0.011090     -0.001385
     -1.37099      4.43397     18.90902        -0.024985     -0.011536     -0.019574
      3.15625      3.40396      1.62939        -0.019584      0.008080     -0.000157
      3.14284      3.40244      8.54573         0.010918     -0.121003     -0.024019
      3.13820      3.39573     15.45197        -0.007435     -0.095445      0.011524
      1.62340      4.86876      5.08229         0.007303      0.013089      0.024349
      1.50176      4.74319     12.00422         0.023610     -0.063032     -0.001386
      1.62164      4.86811     18.90902         0.022490     -0.015352     -0.019560
      0.00000     -0.00000      1.89989        -0.000007      0.000013     -0.000203
     -4.77608      8.27241     15.77338         0.000003     -0.000004     -0.133595
     -0.00000      0.00000      5.36266         0.000009     -0.000003      0.020347
      0.00000     -0.00000      8.77422         0.000003      0.000003      0.011032
     -0.00000      0.00000     19.17370        -0.000002     -0.000006     -0.011506
      1.19584      2.07164      1.65285         0.004876     -0.002863      0.000573
      1.18683      2.06138      8.51945         0.000712     -0.010330     -0.010250
      1.18515      2.03914     15.51839        -0.000629     -0.014205      0.020231
      3.58182      6.19922      5.08984         0.001773      0.018890     -0.003633
      3.47464      5.92003     12.03592        -0.017716      0.023964     -0.001706
      3.57980      6.19891     18.95167        -0.012685      0.009018      0.002217
      7.16015     -0.00020      1.65285         0.000038      0.005606      0.000591
      7.17354     -0.00287      8.51945         0.008601      0.005752     -0.010248
      7.19364      0.00680     15.51840         0.012620      0.006573      0.020222
      2.39256      0.00233      5.08984        -0.017270     -0.007880     -0.003624
      2.68793      0.04911     12.03592        -0.011897     -0.027329     -0.001672
      2.39384      0.00075     18.95167        -0.001476     -0.015452      0.002233
     -3.57990      6.20096      1.65285        -0.004887     -0.002810      0.000559
     -3.58429      6.21389      8.51945        -0.009290      0.004565     -0.010225
     -3.60271      6.22647     15.51840        -0.011995      0.007645      0.020203
     -1.19830      2.07085      5.08984         0.015460     -0.010991     -0.003646
     -1.38650      2.30327     12.03592         0.029604      0.003362     -0.001679
     -1.19756      2.07276     18.95167         0.014138      0.006483      0.002185
     -0.00000      5.51494      6.81371         0.000022     -0.000006      0.004266
     -0.00000      5.51494     13.80994        -0.000011      0.000004     -0.053849
     -0.00000      5.51494     20.68196        -0.000024     -0.000000     -0.025685
      4.77608      2.75747      6.80031         0.000004      0.000005      0.003665
      4.77608      2.75747     13.78743         0.000005     -0.000012      0.004012
      4.77608      2.75747     20.65613         0.000002      0.000016      0.014618
      4.77608      2.75747      3.38216         0.000046      0.000039     -0.018083
      4.77608      2.75747     10.25783         0.000004      0.000015     -0.017420
      4.77608      2.75747     17.24196        -0.000008     -0.000010      0.015971
      0.00000      5.51494      3.35601         0.000019     -0.000011      0.025077
      0.00000      5.51494     10.23535        -0.000001      0.000002      0.098104
      0.00000      5.51494     17.22488        -0.000012     -0.000025     -0.031091
      3.67368      0.24944      1.66301        -0.042295      0.073876      0.015076
      3.68037      0.24913      8.58333        -0.179707     -0.062729     -0.062111
      3.68766      0.24893     15.48116        -0.130981     -0.087056      0.122328
      1.10134      8.02221      5.12123         0.080586     -0.031506     -0.134181
      1.25236      8.03090     12.03173         0.175756     -0.422118     -0.027679
      1.10288      8.02350     18.93825         0.069852     -0.102124      0.108322
      7.49931      3.05677      1.66301        -0.043894     -0.073177      0.015657
      7.49622      3.06273      8.58333         0.143954     -0.123962     -0.061662
      7.49275      3.06914     15.48116         0.140933     -0.069965      0.122302
     -2.72203      5.21510      5.12123        -0.013028      0.084918     -0.134309
     -2.80506      5.34154     12.03173         0.277532      0.363538     -0.027587
     -2.72394      5.21579     18.93825         0.054355      0.111275      0.108623
      3.15526      4.96619      1.66301         0.085134     -0.000420      0.015282
      3.15165      4.96055      8.58333         0.035212      0.186756     -0.061667
      3.14783      4.95433     15.48116        -0.009862      0.157025      0.122447
      1.62069      3.30752      5.12123        -0.067589     -0.053651     -0.134502
      1.55270      3.17239     12.03173        -0.453232      0.058436     -0.027461
      1.62104      3.30553     18.93825        -0.123370     -0.009374      0.108251
     -0.00000      0.00000      6.34087        -0.000002      0.000000     -0.010388
      0.00000     -0.00000      9.75052         0.000000     -0.000003     -0.049068
     -0.00000      0.00000     20.15278         0.000004     -0.000004     -0.008366
     -4.77608      8.27241      2.87838        -0.000001      0.000003     -0.006017
     -4.77607      8.27241     16.74821        -0.000005      0.000007      0.237447
 -----------------------------------------------------------------------------------
    total drift:                                0.000011     -0.000042      0.004068


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.80660608 eV

  energy  without entropy=     -926.80660608  energy(sigma->0) =     -926.80660608
 
 d Force =-0.4183722E-03[-0.233E-01, 0.224E-01]  d Energy =-0.3947543E-03-0.236E-04
 d Force = 0.1246361E+02[ 0.123E+02, 0.126E+02]  d Ewald  = 0.1246391E+02-0.301E-03


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:    0.000395  1 .order    0.000418   -0.022434    0.023271
  (g-gl).g = 0.938E-02      g.g   = 0.108E-01  gl.gl    = 0.181E-01
 g(Force)  = 0.108E-01   g(Stress)= 0.000E+00 ortho     = 0.161E-04
 gamma     =   0.51962
 trial     =   2.07864
 opt step  =   1.02029  (harmonic =   1.02029) maximal distance =0.00566797
 next E    =  -926.812507   (d E  =  -0.00551)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60898.80 KBytes
  max/ min on nodes  :       5699.48       4749.36

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   14.08: real time   14.16


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.47: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1065274E-02  (-0.2430183E+00)
 number of electron     855.9999955 magnetization 
 augmentation part      122.1704945 magnetization 

 Broyden mixing:
  rms(total) = 0.58588E-01    rms(broyden)= 0.58469E-01
  rms(prec ) = 0.59218E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48575.60085676
  -Hartree energ DENC   =    -17746.66005286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09351597
  PAW double counting   =    101065.10292562  -101059.20949967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.45795718
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.80767133 eV

  energy without entropy =     -926.80767133  energy(sigma->0) =     -926.80767133


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




----------------------------------------- Iteration   21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.5995415E-02  (-0.7274671E-02)
 number of electron     855.9999955 magnetization 
 augmentation part      122.1686923 magnetization 

 Broyden mixing:
  rms(total) = 0.19432E-01    rms(broyden)= 0.19377E-01
  rms(prec ) = 0.20558E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0554
  1.0554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48575.60085676
  -Hartree energ DENC   =    -17747.38608226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.13821617
  PAW double counting   =    101137.09922834  -101131.21233138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.77609442
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.81366674 eV

  energy without entropy =     -926.81366674  energy(sigma->0) =     -926.81366674


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




----------------------------------------- Iteration   21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.77: real time    0.78
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.18: real time    1.18

 eigenvalue-minimisations  :  4462
 total energy-change (2. order) : 0.8856057E-03  (-0.2315897E-03)
 number of electron     855.9999955 magnetization 
 augmentation part      122.1694973 magnetization 

 Broyden mixing:
  rms(total) = 0.10861E-01    rms(broyden)= 0.10853E-01
  rms(prec ) = 0.11572E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5718
  1.0054  2.1382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48575.60085676
  -Hartree energ DENC   =    -17747.57275775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.14104717
  PAW double counting   =    101152.02256817  -101146.14847577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.57855976
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.81278114 eV

  energy without entropy =     -926.81278114  energy(sigma->0) =     -926.81278114


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




----------------------------------------- Iteration   21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.12

 eigenvalue-minimisations  :  4156
 total energy-change (2. order) : 0.2088137E-03  (-0.1714579E-03)
 number of electron     855.9999955 magnetization 
 augmentation part      122.1711572 magnetization 

 Broyden mixing:
  rms(total) = 0.35779E-02    rms(broyden)= 0.35715E-02
  rms(prec ) = 0.38503E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4101
  2.0048  1.1128  1.1128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48575.60085676
  -Hartree energ DENC   =    -17747.76478671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.14191583
  PAW double counting   =    101170.86514484  -101165.00527289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.37297019
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.81257232 eV

  energy without entropy =     -926.81257232  energy(sigma->0) =     -926.81257232


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




----------------------------------------- Iteration   21(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.97: real time    0.98
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.38: real time    1.38

 eigenvalue-minimisations  :  5532
 total energy-change (2. order) : 0.4031882E-04  (-0.1811784E-04)
 number of electron     855.9999955 magnetization 
 augmentation part      122.1707508 magnetization 

 Broyden mixing:
  rms(total) = 0.15606E-02    rms(broyden)= 0.15592E-02
  rms(prec ) = 0.16758E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3948
  2.3894  1.1187  1.1187  0.9524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48575.60085676
  -Hartree energ DENC   =    -17747.81772056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.14577734
  PAW double counting   =    101174.28525313  -101168.42609092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.32314778
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.81253201 eV

  energy without entropy =     -926.81253201  energy(sigma->0) =     -926.81253201


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




----------------------------------------- Iteration   21(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.01: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.41: real time    1.42

 eigenvalue-minimisations  :  5655
 total energy-change (2. order) : 0.2083689E-05  (-0.2653039E-05)
 number of electron     855.9999955 magnetization 
 augmentation part      122.1705186 magnetization 

 Broyden mixing:
  rms(total) = 0.75573E-03    rms(broyden)= 0.75535E-03
  rms(prec ) = 0.82506E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5005
  2.5115  1.7479  1.0457  1.0987  1.0987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48575.60085676
  -Hartree energ DENC   =    -17747.83820919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.14620031
  PAW double counting   =    101177.81035953  -101171.95206494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.30221243
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.81252992 eV

  energy without entropy =     -926.81252992  energy(sigma->0) =     -926.81252992


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




----------------------------------------- Iteration   21(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.29: real time    1.29

 eigenvalue-minimisations  :  4845
 total energy-change (2. order) : 0.5131878E-06  (-0.1143445E-05)
 number of electron     855.9999955 magnetization 
 augmentation part      122.1704752 magnetization 

 Broyden mixing:
  rms(total) = 0.25266E-03    rms(broyden)= 0.25240E-03
  rms(prec ) = 0.28499E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5178
  2.7051  2.1107  1.0184  1.0184  1.1270  1.1270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48575.60085676
  -Hartree energ DENC   =    -17747.83689616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.14558922
  PAW double counting   =    101178.70277050  -101172.84363285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.30375691
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.81252941 eV

  energy without entropy =     -926.81252941  energy(sigma->0) =     -926.81252941


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




----------------------------------------- Iteration   21(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.54: real time    0.55
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.90: real time    0.90

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.8681673E-07  (-0.2922932E-06)
 number of electron     855.9999955 magnetization 
 augmentation part      122.1704752 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48575.60085676
  -Hartree energ DENC   =    -17747.84773844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.14600083
  PAW double counting   =    101178.63066790  -101172.77134360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.29351299
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.81252950 eV

  energy without entropy =     -926.81252950  energy(sigma->0) =     -926.81252950


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




 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 -71.2816       2 -71.5756       3 -71.6669       4 -71.3860       5 -71.8991
       6 -71.2855       7 -71.2816       8 -71.5756       9 -71.6669      10 -71.3860
      11 -71.8991      12 -71.2855      13 -71.2816      14 -71.5756      15 -71.6669
      16 -71.3860      17 -71.8991      18 -71.2855      19 -71.3368      20 -71.9298
      21 -71.3713      22 -71.2587      23 -71.6685      24 -71.5110      25 -71.3368
      26 -71.9298      27 -71.3713      28 -71.2587      29 -71.6685      30 -71.5110
      31 -71.3368      32 -71.9298      33 -71.3713      34 -71.2587      35 -71.6685
      36 -71.5110      37 -71.5065      38 -71.8581      39 -71.8250      40 -71.6023
      41 -72.1795      42 -71.5781      43 -71.5065      44 -71.8581      45 -71.8250
      46 -71.6023      47 -72.1795      48 -71.5781      49 -71.5065      50 -71.8581
      51 -71.8250      52 -71.6023      53 -72.1795      54 -71.5781      55 -71.4732
      56 -71.8210      57 -71.7822      58 -71.5699      59 -72.2585      60 -71.5442
      61 -71.4731      62 -71.8210      63 -71.7822      64 -71.5698      65 -72.2585
      66 -71.5441      67 -71.4732      68 -71.8210      69 -71.7822      70 -71.5698
      71 -72.2585      72 -71.5442      73 -70.9519      74 -71.1609      75 -71.0544
      76 -71.3843      77 -71.0156      78 -44.3667      79 -44.6623      80 -44.5892
      81 -44.4733      82 -45.2977      83 -44.4421      84 -44.3667      85 -44.6623
      86 -44.5892      87 -44.4733      88 -45.2977      89 -44.4421      90 -44.3667
      91 -44.6623      92 -44.5892      93 -44.4732      94 -45.2977      95 -44.4421
      96 -44.9020      97 -45.1845      98 -44.7038      99 -44.8086     100 -45.1007
     101 -44.6282     102 -44.7313     103 -45.1826     104 -44.8706     105 -44.6182
     106 -45.0880     107 -44.7828     108 -86.3167     109 -86.6626     110 -86.6275
     111 -86.4097     112 -86.9929     113 -86.3817     114 -86.3167     115 -86.6626
     116 -86.6275     117 -86.4097     118 -86.9929     119 -86.3817     120 -86.3167
     121 -86.6626     122 -86.6275     123 -86.4097     124 -86.9929     125 -86.3817
     126 -35.7879     127 -36.2298     128 -35.7184     129 -35.6741     130 -35.8634
 
 
 
 E-fermi :   2.2310     XC(G=0):  -9.9341     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4320      2.00000
      2     -36.4313      2.00000
      3     -36.4313      2.00000
      4     -36.3041      2.00000
      5     -36.2931      2.00000
      6     -36.2186      2.00000
      7     -36.2175      2.00000
      8     -36.0098      2.00000
      9     -35.9814      2.00000
     10     -35.9298      2.00000
     11     -35.9006      2.00000
     12     -35.8396      2.00000
     13     -35.8142      2.00000
     14     -35.7911      2.00000
     15     -35.7881      2.00000
     16     -35.7881      2.00000
     17     -35.7459      2.00000
     18     -35.7378      2.00000
     19     -35.7184      2.00000
     20     -35.7151      2.00000
     21     -35.7151      2.00000
     22     -35.5977      2.00000
     23     -35.5950      2.00000
     24     -35.5950      2.00000
     25     -35.5671      2.00000
     26     -35.5644      2.00000
     27     -35.5644      2.00000
     28     -35.4918      2.00000
     29     -35.4891      2.00000
     30     -35.4890      2.00000
     31     -18.6781      2.00000
     32     -18.6714      2.00000
     33     -18.6714      2.00000
     34     -18.4099      2.00000
     35     -18.3648      2.00000
     36     -18.3648      2.00000
     37     -18.3525      2.00000
     38     -18.2888      2.00000
     39     -18.2888      2.00000
     40     -18.1405      2.00000
     41     -18.1104      2.00000
     42     -18.0844      2.00000
     43     -18.0844      2.00000
     44     -18.0512      2.00000
     45     -18.0511      2.00000
     46     -18.0088      2.00000
     47     -17.9277      2.00000
     48     -17.9277      2.00000
     49     -17.7877      2.00000
     50     -17.7367      2.00000
     51     -17.7305      2.00000
     52     -17.7305      2.00000
     53     -17.5990      2.00000
     54     -17.5586      2.00000
     55     -17.5288      2.00000
     56     -17.5288      2.00000
     57     -17.5256      2.00000
     58     -17.4699      2.00000
     59     -17.4699      2.00000
     60     -17.4197      2.00000
     61     -17.4197      2.00000
     62     -17.3878      2.00000
     63     -17.3878      2.00000
     64     -17.3510      2.00000
     65     -17.2731      2.00000
     66     -17.2713      2.00000
     67     -17.2713      2.00000
     68     -17.2335      2.00000
     69     -17.2335      2.00000
     70     -17.2324      2.00000
     71     -17.2164      2.00000
     72     -17.2025      2.00000
     73     -17.1392      2.00000
     74     -17.1263      2.00000
     75     -17.1263      2.00000
     76     -17.1171      2.00000
     77     -17.1051      2.00000
     78     -17.1051      2.00000
     79     -17.0932      2.00000
     80     -17.0556      2.00000
     81     -17.0505      2.00000
     82     -17.0505      2.00000
     83     -17.0210      2.00000
     84     -17.0210      2.00000
     85     -17.0006      2.00000
     86     -17.0006      2.00000
     87     -16.9913      2.00000
     88     -16.9836      2.00000
     89     -16.9836      2.00000
     90     -16.9581      2.00000
     91     -16.9377      2.00000
     92     -16.9377      2.00000
     93     -16.9356      2.00000
     94     -16.9271      2.00000
     95     -16.8986      2.00000
     96     -16.8986      2.00000
     97     -16.8945      2.00000
     98     -16.8945      2.00000
     99     -16.8693      2.00000
    100     -16.8636      2.00000
    101     -16.8630      2.00000
    102     -16.8630      2.00000
    103     -16.8290      2.00000
    104     -16.8290      2.00000
    105     -16.8176      2.00000
    106     -16.8103      2.00000
    107     -16.8103      2.00000
    108     -16.7958      2.00000
    109     -16.7804      2.00000
    110     -16.7632      2.00000
    111     -16.7632      2.00000
    112     -16.7441      2.00000
    113     -16.7349      2.00000
    114     -16.7349      2.00000
    115     -16.7315      2.00000
    116     -16.7195      2.00000
    117     -16.7195      2.00000
    118     -16.7097      2.00000
    119     -16.7097      2.00000
    120     -16.6814      2.00000
    121     -16.6814      2.00000
    122     -16.6508      2.00000
    123     -16.6508      2.00000
    124     -16.6310      2.00000
    125     -16.6264      2.00000
    126     -16.6128      2.00000
    127     -16.6128      2.00000
    128     -16.5975      2.00000
    129     -16.5975      2.00000
    130     -16.5974      2.00000
    131     -16.5210      2.00000
    132     -16.5210      2.00000
    133     -16.4997      2.00000
    134     -16.4819      2.00000
    135     -16.4819      2.00000
    136     -16.4542      2.00000
    137     -16.3996      2.00000
    138     -16.3996      2.00000
    139     -15.8189      2.00000
    140     -15.8189      2.00000
    141     -15.8036      2.00000
    142     -15.6973      2.00000
    143     -15.6973      2.00000
    144     -15.6859      2.00000
    145     -15.4950      2.00000
    146     -15.4950      2.00000
    147     -15.4924      2.00000
    148     -15.4551      2.00000
    149     -15.4372      2.00000
    150     -15.4372      2.00000
    151     -15.4153      2.00000
    152     -15.4153      2.00000
    153     -15.4153      2.00000
    154     -15.3379      2.00000
    155     -15.3379      2.00000
    156     -15.3360      2.00000
    157     -15.2764      2.00000
    158     -15.2680      2.00000
    159     -15.2680      2.00000
    160     -15.2405      2.00000
    161     -15.2339      2.00000
    162     -15.2339      2.00000
    163     -15.2269      2.00000
    164     -15.2084      2.00000
    165     -15.2084      2.00000
    166     -15.1818      2.00000
    167     -15.1818      2.00000
    168     -15.1770      2.00000
    169     -15.1405      2.00000
    170     -15.1405      2.00000
    171     -15.1210      2.00000
    172     -15.1065      2.00000
    173     -15.1065      2.00000
    174     -15.0772      2.00000
    175     -15.0173      2.00000
    176     -15.0164      2.00000
    177     -15.0163      2.00000
    178     -14.9950      2.00000
    179     -14.9950      2.00000
    180     -14.9847      2.00000
    181     -14.9782      2.00000
    182     -14.9782      2.00000
    183     -14.9732      2.00000
    184     -14.9404      2.00000
    185     -14.8950      2.00000
    186     -14.8933      2.00000
    187     -14.8933      2.00000
    188     -14.8785      2.00000
    189     -14.8784      2.00000
    190     -14.8652      2.00000
    191     -14.8038      2.00000
    192     -14.8038      2.00000
    193     -14.7908      2.00000
    194     -14.7252      2.00000
    195     -14.6269      2.00000
    196     -14.5838      2.00000
    197     -14.5005      2.00000
    198      -5.5975      2.00000
    199      -5.3271      2.00000
    200      -5.3271      2.00000
    201      -5.2102      2.00000
    202      -5.1659      2.00000
    203      -5.0200      2.00000
    204      -5.0200      2.00000
    205      -4.9903      2.00000
    206      -4.9652      2.00000
    207      -4.9652      2.00000
    208      -4.8603      2.00000
    209      -4.7763      2.00000
    210      -4.7762      2.00000
    211      -4.7143      2.00000
    212      -4.7143      2.00000
    213      -4.6927      2.00000
    214      -4.6353      2.00000
    215      -4.6353      2.00000
    216      -3.4096      2.00000
    217      -3.4036      2.00000
    218      -3.4036      2.00000
    219      -3.2627      2.00000
    220      -3.1412      2.00000
    221      -3.1412      2.00000
    222      -3.1194      2.00000
    223      -3.1139      2.00000
    224      -3.1139      2.00000
    225      -3.0754      2.00000
    226      -3.0171      2.00000
    227      -2.9733      2.00000
    228      -2.9729      2.00000
    229      -2.9729      2.00000
    230      -2.9665      2.00000
    231      -2.9665      2.00000
    232      -2.8736      2.00000
    233      -2.8736      2.00000
    234      -2.8657      2.00000
    235      -2.8592      2.00000
    236      -2.8306      2.00000
    237      -2.8306      2.00000
    238      -2.7940      2.00000
    239      -2.7940      2.00000
    240      -2.7772      2.00000
    241      -2.7631      2.00000
    242      -2.7050      2.00000
    243      -2.7050      2.00000
    244      -2.6985      2.00000
    245      -2.6879      2.00000
    246      -2.6611      2.00000
    247      -2.6606      2.00000
    248      -2.6606      2.00000
    249      -2.6101      2.00000
    250      -2.6101      2.00000
    251      -2.5834      2.00000
    252      -2.5743      2.00000
    253      -2.5743      2.00000
    254      -2.5203      2.00000
    255      -2.5127      2.00000
    256      -2.4824      2.00000
    257      -2.4824      2.00000
    258      -2.4209      2.00000
    259      -2.3974      2.00000
    260      -2.3974      2.00000
    261      -2.3841      2.00000
    262      -2.3841      2.00000
    263      -2.3760      2.00000
    264      -2.3449      2.00000
    265      -2.3306      2.00000
    266      -2.3306      2.00000
    267      -2.2368      2.00000
    268      -2.2368      2.00000
    269      -2.2319      2.00000
    270      -2.2105      2.00000
    271      -2.2105      2.00000
    272      -2.1419      2.00000
    273      -1.9616      2.00000
    274      -1.6683      2.00000
    275      -1.4374      2.00000
    276      -1.3232      2.00000
    277      -1.2314      2.00000
    278      -1.2314      2.00000
    279      -1.1024      2.00000
    280      -1.0568      2.00000
    281      -0.9950      2.00000
    282      -0.9487      2.00000
    283      -0.9487      2.00000
    284      -0.9022      2.00000
    285      -0.8866      2.00000
    286      -0.8651      2.00000
    287      -0.8165      2.00000
    288      -0.8165      2.00000
    289      -0.7811      2.00000
    290      -0.7811      2.00000
    291      -0.7781      2.00000
    292      -0.7373      2.00000
    293      -0.7373      2.00000
    294      -0.7143      2.00000
    295      -0.6535      2.00000
    296      -0.6535      2.00000
    297      -0.6429      2.00000
    298      -0.6429      2.00000
    299      -0.5795      2.00000
    300      -0.5738      2.00000
    301      -0.5738      2.00000
    302      -0.5614      2.00000
    303      -0.5287      2.00000
    304      -0.5287      2.00000
    305      -0.4796      2.00000
    306      -0.4780      2.00000
    307      -0.4780      2.00000
    308      -0.4556      2.00000
    309      -0.4556      2.00000
    310      -0.4408      2.00000
    311      -0.4268      2.00000
    312      -0.4013      2.00000
    313      -0.3544      2.00000
    314      -0.3544      2.00000
    315      -0.3205      2.00000
    316      -0.3205      2.00000
    317      -0.2952      2.00000
    318      -0.2952      2.00000
    319      -0.2815      2.00000
    320      -0.2815      2.00000
    321      -0.2219      2.00000
    322      -0.2219      2.00000
    323      -0.1934      2.00000
    324      -0.1809      2.00000
    325      -0.1809      2.00000
    326      -0.1608      2.00000
    327      -0.1608      2.00000
    328      -0.1492      2.00000
    329      -0.1360      2.00000
    330      -0.1360      2.00000
    331      -0.0828      2.00000
    332      -0.0828      2.00000
    333      -0.0560      2.00000
    334      -0.0428      2.00000
    335       0.0382      2.00000
    336       0.0382      2.00000
    337       0.0768      2.00000
    338       0.0790      2.00000
    339       0.0790      2.00000
    340       0.1007      2.00000
    341       0.1455      2.00000
    342       0.1501      2.00000
    343       0.1501      2.00000
    344       0.1715      2.00000
    345       0.1972      2.00000
    346       0.1972      2.00000
    347       0.2217      2.00000
    348       0.2527      2.00000
    349       0.2527      2.00000
    350       0.2653      2.00000
    351       0.3276      2.00000
    352       0.3276      2.00000
    353       0.3487      2.00000
    354       0.3487      2.00000
    355       0.3625      2.00000
    356       0.3937      2.00000
    357       0.3992      2.00000
    358       0.3992      2.00000
    359       0.4757      2.00000
    360       0.4757      2.00000
    361       0.5265      2.00000
    362       0.6035      2.00000
    363       0.6035      2.00000
    364       0.6938      2.00000
    365       0.7239      2.00000
    366       0.7865      2.00000
    367       0.7865      2.00000
    368       0.8422      2.00000
    369       0.8422      2.00000
    370       0.8833      2.00000
    371       0.8833      2.00000
    372       0.9290      2.00000
    373       0.9290      2.00000
    374       0.9513      2.00000
    375       1.0072      2.00000
    376       1.0072      2.00000
    377       1.0182      2.00000
    378       1.0799      2.00000
    379       1.0799      2.00000
    380       1.1093      2.00000
    381       1.1156      2.00000
    382       1.1156      2.00000
    383       1.1714      2.00000
    384       1.1714      2.00000
    385       1.1924      2.00000
    386       1.1924      2.00000
    387       1.1965      2.00000
    388       1.2230      2.00000
    389       1.2263      2.00000
    390       1.2263      2.00000
    391       1.2750      2.00000
    392       1.2942      2.00000
    393       1.3391      2.00000
    394       1.3391      2.00000
    395       1.3909      2.00000
    396       1.3972      2.00000
    397       1.3972      2.00000
    398       1.4193      2.00000
    399       1.4193      2.00000
    400       1.4350      2.00000
    401       1.4350      2.00000
    402       1.4536      2.00000
    403       1.4610      2.00000
    404       1.4942      2.00000
    405       1.4942      2.00000
    406       1.5331      2.00000
    407       1.5331      2.00000
    408       1.5417      2.00000
    409       1.5607      2.00000
    410       1.5607      2.00000
    411       1.5993      2.00000
    412       1.6161      2.00000
    413       1.6161      2.00000
    414       1.6404      2.00000
    415       1.6635      2.00000
    416       1.7032      2.00000
    417       1.7032      2.00000
    418       1.7501      2.00000
    419       1.7501      2.00000
    420       1.7801      2.00000
    421       1.7801      2.00000
    422       1.8365      2.00000
    423       1.8702      2.00000
    424       1.8702      2.00000
    425       1.8802      2.00000
    426       1.9473      2.00000
    427       1.9473      2.00000
    428       1.9645      2.00000
    429       6.0403      0.00000
    430       7.4042      0.00000
    431       7.6316      0.00000
    432       7.9947      0.00000
    433       8.0173      0.00000
    434       8.0173      0.00000
    435       8.0748      0.00000
    436       8.1742      0.00000
    437       8.4446      0.00000
    438       8.4446      0.00000
    439       8.4497      0.00000
    440       8.4642      0.00000
    441       8.4837      0.00000
    442       8.4837      0.00000
    443       8.5134      0.00000
    444       8.5581      0.00000
    445       8.6040      0.00000
    446       8.6040      0.00000
    447       8.6546      0.00000
    448       8.6546      0.00000
    449       8.6686      0.00000
    450       8.7115      0.00000
    451       8.7115      0.00000
    452       8.7185      0.00000
    453       8.7401      0.00000
    454       8.8055      0.00000
    455       8.8055      0.00000
    456       8.8611      0.00000
    457       8.8934      0.00000
    458       8.8934      0.00000
    459       8.8983      0.00000
    460       8.8983      0.00000
    461       8.9153      0.00000
    462       8.9256      0.00000
    463       8.9256      0.00000
    464       8.9539      0.00000
    465       8.9989      0.00000
    466       9.0523      0.00000
    467       9.0523      0.00000
    468       9.0837      0.00000
    469       9.1344      0.00000
    470       9.1344      0.00000
    471       9.1629      0.00000
    472       9.1629      0.00000
    473       9.2180      0.00000
    474       9.2180      0.00000
    475       9.2450      0.00000
    476       9.2452      0.00000
    477       9.2452      0.00000
    478       9.2678      0.00000
    479       9.2758      0.00000
    480       9.2758      0.00000
    481       9.3061      0.00000
    482       9.3061      0.00000
    483       9.3855      0.00000
    484       9.3899      0.00000
    485       9.3899      0.00000
    486       9.4155      0.00000
    487       9.4155      0.00000
    488       9.4270      0.00000
    489       9.4454      0.00000
    490       9.4455      0.00000
    491       9.4605      0.00000
    492       9.4605      0.00000
    493       9.4920      0.00000
    494       9.4921      0.00000
    495       9.4985      0.00000
    496       9.5406      0.00000
    497       9.5406      0.00000
    498       9.5665      0.00000
    499       9.5776      0.00000
    500       9.5776      0.00000
    501       9.5778      0.00000
    502       9.6022      0.00000
    503       9.6022      0.00000
    504       9.6376      0.00000
    505       9.6498      0.00000
    506       9.6500      0.00000
    507       9.6701      0.00000
    508       9.6702      0.00000
    509       9.7232      0.00000
    510       9.7317      0.00000
    511       9.7352      0.00000
    512       9.7712      0.00000
    513       9.7905      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4318      2.00000
      2     -36.4315      2.00000
      3     -36.4314      2.00000
      4     -36.3041      2.00000
      5     -36.2931      2.00000
      6     -36.2186      2.00000
      7     -36.2175      2.00000
      8     -36.0098      2.00000
      9     -35.9814      2.00000
     10     -35.9298      2.00000
     11     -35.9006      2.00000
     12     -35.8396      2.00000
     13     -35.8142      2.00000
     14     -35.7911      2.00000
     15     -35.7881      2.00000
     16     -35.7881      2.00000
     17     -35.7459      2.00000
     18     -35.7378      2.00000
     19     -35.7185      2.00000
     20     -35.7151      2.00000
     21     -35.7151      2.00000
     22     -35.5977      2.00000
     23     -35.5950      2.00000
     24     -35.5950      2.00000
     25     -35.5672      2.00000
     26     -35.5644      2.00000
     27     -35.5644      2.00000
     28     -35.4918      2.00000
     29     -35.4890      2.00000
     30     -35.4890      2.00000
     31     -18.7382      2.00000
     32     -18.6596      2.00000
     33     -18.6064      2.00000
     34     -18.4330      2.00000
     35     -18.3818      2.00000
     36     -18.3707      2.00000
     37     -18.3306      2.00000
     38     -18.3023      2.00000
     39     -18.2607      2.00000
     40     -18.1623      2.00000
     41     -18.1320      2.00000
     42     -18.0890      2.00000
     43     -18.0743      2.00000
     44     -18.0502      2.00000
     45     -18.0423      2.00000
     46     -18.0158      2.00000
     47     -17.9566      2.00000
     48     -17.8951      2.00000
     49     -17.7905      2.00000
     50     -17.7755      2.00000
     51     -17.7202      2.00000
     52     -17.6126      2.00000
     53     -17.5765      2.00000
     54     -17.5761      2.00000
     55     -17.5634      2.00000
     56     -17.5286      2.00000
     57     -17.4914      2.00000
     58     -17.4542      2.00000
     59     -17.4499      2.00000
     60     -17.4389      2.00000
     61     -17.4299      2.00000
     62     -17.4186      2.00000
     63     -17.3783      2.00000
     64     -17.3014      2.00000
     65     -17.2885      2.00000
     66     -17.2750      2.00000
     67     -17.2661      2.00000
     68     -17.2624      2.00000
     69     -17.2461      2.00000
     70     -17.2263      2.00000
     71     -17.2108      2.00000
     72     -17.1889      2.00000
     73     -17.1804      2.00000
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    235      -2.8381      2.00000
    236      -2.8175      2.00000
    237      -2.8043      2.00000
    238      -2.7879      2.00000
    239      -2.7761      2.00000
    240      -2.7659      2.00000
    241      -2.7531      2.00000
    242      -2.7318      2.00000
    243      -2.7266      2.00000
    244      -2.7172      2.00000
    245      -2.6905      2.00000
    246      -2.6664      2.00000
    247      -2.6366      2.00000
    248      -2.6323      2.00000
    249      -2.6234      2.00000
    250      -2.6092      2.00000
    251      -2.5903      2.00000
    252      -2.5569      2.00000
    253      -2.5375      2.00000
    254      -2.5252      2.00000
    255      -2.4868      2.00000
    256      -2.4738      2.00000
    257      -2.4452      2.00000
    258      -2.4334      2.00000
    259      -2.4136      2.00000
    260      -2.3807      2.00000
    261      -2.3727      2.00000
    262      -2.3633      2.00000
    263      -2.3212      2.00000
    264      -2.3020      2.00000
    265      -2.2623      2.00000
    266      -2.2465      2.00000
    267      -2.2315      2.00000
    268      -2.2166      2.00000
    269      -2.1822      2.00000
    270      -2.1552      2.00000
    271      -2.1306      2.00000
    272      -2.0717      2.00000
    273      -1.9646      2.00000
    274      -1.6608      2.00000
    275      -1.3350      2.00000
    276      -1.2640      2.00000
    277      -1.1872      2.00000
    278      -1.1252      2.00000
    279      -1.1149      2.00000
    280      -1.0533      2.00000
    281      -1.0086      2.00000
    282      -0.9556      2.00000
    283      -0.9132      2.00000
    284      -0.8946      2.00000
    285      -0.8440      2.00000
    286      -0.8368      2.00000
    287      -0.8109      2.00000
    288      -0.8021      2.00000
    289      -0.7971      2.00000
    290      -0.7767      2.00000
    291      -0.7648      2.00000
    292      -0.7360      2.00000
    293      -0.7223      2.00000
    294      -0.7040      2.00000
    295      -0.6866      2.00000
    296      -0.6747      2.00000
    297      -0.6557      2.00000
    298      -0.6261      2.00000
    299      -0.6008      2.00000
    300      -0.5943      2.00000
    301      -0.5814      2.00000
    302      -0.5518      2.00000
    303      -0.5303      2.00000
    304      -0.5247      2.00000
    305      -0.5023      2.00000
    306      -0.4816      2.00000
    307      -0.4386      2.00000
    308      -0.4268      2.00000
    309      -0.4246      2.00000
    310      -0.4115      2.00000
    311      -0.3895      2.00000
    312      -0.3767      2.00000
    313      -0.3642      2.00000
    314      -0.3543      2.00000
    315      -0.3416      2.00000
    316      -0.3328      2.00000
    317      -0.3156      2.00000
    318      -0.2972      2.00000
    319      -0.2891      2.00000
    320      -0.2797      2.00000
    321      -0.2632      2.00000
    322      -0.2500      2.00000
    323      -0.2332      2.00000
    324      -0.2205      2.00000
    325      -0.2043      2.00000
    326      -0.1905      2.00000
    327      -0.1733      2.00000
    328      -0.1688      2.00000
    329      -0.1638      2.00000
    330      -0.1263      2.00000
    331      -0.0984      2.00000
    332      -0.0623      2.00000
    333      -0.0458      2.00000
    334      -0.0392      2.00000
    335      -0.0307      2.00000
    336      -0.0110      2.00000
    337       0.0166      2.00000
    338       0.0219      2.00000
    339       0.0341      2.00000
    340       0.0699      2.00000
    341       0.1050      2.00000
    342       0.1223      2.00000
    343       0.1500      2.00000
    344       0.1616      2.00000
    345       0.1777      2.00000
    346       0.1955      2.00000
    347       0.2103      2.00000
    348       0.2318      2.00000
    349       0.2617      2.00000
    350       0.2920      2.00000
    351       0.2975      2.00000
    352       0.3370      2.00000
    353       0.3618      2.00000
    354       0.3792      2.00000
    355       0.4069      2.00000
    356       0.4310      2.00000
    357       0.4467      2.00000
    358       0.4807      2.00000
    359       0.5050      2.00000
    360       0.5175      2.00000
    361       0.6017      2.00000
    362       0.6097      2.00000
    363       0.6353      2.00000
    364       0.6574      2.00000
    365       0.6741      2.00000
    366       0.7424      2.00000
    367       0.7870      2.00000
    368       0.8457      2.00000
    369       0.8605      2.00000
    370       0.8883      2.00000
    371       0.8994      2.00000
    372       0.9477      2.00000
    373       0.9600      2.00000
    374       0.9977      2.00000
    375       1.0156      2.00000
    376       1.0387      2.00000
    377       1.0619      2.00000
    378       1.0666      2.00000
    379       1.0853      2.00000
    380       1.1194      2.00000
    381       1.1404      2.00000
    382       1.1535      2.00000
    383       1.1869      2.00000
    384       1.1885      2.00000
    385       1.2029      2.00000
    386       1.2155      2.00000
    387       1.2247      2.00000
    388       1.2350      2.00000
    389       1.2484      2.00000
    390       1.2764      2.00000
    391       1.2830      2.00000
    392       1.2987      2.00000
    393       1.3230      2.00000
    394       1.3443      2.00000
    395       1.3513      2.00000
    396       1.3587      2.00000
    397       1.3733      2.00000
    398       1.3849      2.00000
    399       1.4011      2.00000
    400       1.4191      2.00000
    401       1.4301      2.00000
    402       1.4360      2.00000
    403       1.4581      2.00000
    404       1.4654      2.00000
    405       1.4736      2.00000
    406       1.4891      2.00000
    407       1.5113      2.00000
    408       1.5278      2.00000
    409       1.5544      2.00000
    410       1.5637      2.00000
    411       1.5746      2.00000
    412       1.5814      2.00000
    413       1.6017      2.00000
    414       1.6197      2.00000
    415       1.6487      2.00000
    416       1.6695      2.00000
    417       1.6758      2.00000
    418       1.6973      2.00000
    419       1.7179      2.00000
    420       1.7370      2.00000
    421       1.7561      2.00000
    422       1.7755      2.00000
    423       1.7937      2.00000
    424       1.8385      2.00000
    425       1.8893      2.00000
    426       1.9207      2.00000
    427       1.9528      2.00000
    428       1.9987      2.00000
    429       6.2681      0.00000
    430       7.7177      0.00000
    431       7.8648      0.00000
    432       7.9183      0.00000
    433       7.9285      0.00000
    434       8.0544      0.00000
    435       8.1906      0.00000
    436       8.2501      0.00000
    437       8.2723      0.00000
    438       8.3257      0.00000
    439       8.3875      0.00000
    440       8.4117      0.00000
    441       8.4933      0.00000
    442       8.5175      0.00000
    443       8.5382      0.00000
    444       8.5792      0.00000
    445       8.6187      0.00000
    446       8.6312      0.00000
    447       8.6456      0.00000
    448       8.6642      0.00000
    449       8.6735      0.00000
    450       8.6926      0.00000
    451       8.7425      0.00000
    452       8.7923      0.00000
    453       8.8008      0.00000
    454       8.8235      0.00000
    455       8.8444      0.00000
    456       8.8672      0.00000
    457       8.8786      0.00000
    458       8.8996      0.00000
    459       8.9204      0.00000
    460       8.9230      0.00000
    461       8.9422      0.00000
    462       8.9586      0.00000
    463       8.9896      0.00000
    464       9.0047      0.00000
    465       9.0218      0.00000
    466       9.0484      0.00000
    467       9.0709      0.00000
    468       9.0889      0.00000
    469       9.1137      0.00000
    470       9.1272      0.00000
    471       9.1354      0.00000
    472       9.1525      0.00000
    473       9.1680      0.00000
    474       9.1766      0.00000
    475       9.2035      0.00000
    476       9.2189      0.00000
    477       9.2277      0.00000
    478       9.2401      0.00000
    479       9.2579      0.00000
    480       9.2837      0.00000
    481       9.2911      0.00000
    482       9.3053      0.00000
    483       9.3081      0.00000
    484       9.3197      0.00000
    485       9.3485      0.00000
    486       9.3632      0.00000
    487       9.3762      0.00000
    488       9.3849      0.00000
    489       9.3969      0.00000
    490       9.4239      0.00000
    491       9.4288      0.00000
    492       9.4395      0.00000
    493       9.4696      0.00000
    494       9.4841      0.00000
    495       9.5010      0.00000
    496       9.5063      0.00000
    497       9.5080      0.00000
    498       9.5297      0.00000
    499       9.5404      0.00000
    500       9.5552      0.00000
    501       9.5663      0.00000
    502       9.5707      0.00000
    503       9.5865      0.00000
    504       9.6118      0.00000
    505       9.6229      0.00000
    506       9.6366      0.00000
    507       9.6502      0.00000
    508       9.6508      0.00000
    509       9.6625      0.00000
    510       9.6858      0.00000
    511       9.6945      0.00000
    512       9.7134      0.00000
    513       9.7292      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
 12.341 -15.028   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.028  18.321  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.520   0.026   0.020  10.243  -0.035  -0.027
 -0.065   0.083   0.026  -8.598  -0.053  -0.035  10.347   0.071
 -0.043   0.054   0.020  -0.053  -8.550  -0.027   0.071  10.283
 -0.029   0.037  10.243  -0.035  -0.027 -12.162   0.047   0.036
  0.082  -0.105  -0.035  10.347   0.071   0.047 -12.303  -0.095
  0.054  -0.069  -0.027   0.071  10.283   0.036  -0.095 -12.217
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.086   0.248   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.153  -0.020   0.060   0.040
 -0.086  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.248   0.232  -0.037   2.379   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16656.80968-16656.82017-15262.42774     0.00028    -0.00007     0.00002
  Hartree  5663.55925  5663.55110  6420.75140    -0.00192    -0.00042     0.00055
  E(xc)   -4017.10301 -4017.10317 -4012.16270    -0.00012    -0.00000     0.00001
  Local   -2136.84975 -2136.83382 -4228.64374    -0.00062     0.00049    -0.00058
  n-local -2152.40844 -2152.40772 -2169.59433     0.00131     0.00005    -0.00012
  augment  1156.29442  1156.29649  1158.88886     0.00118     0.00001     0.00001
  Kinetic 14973.03569 14973.03474 14923.61798    -0.00104     0.00005    -0.00004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.30172   -50.30276   -49.59047    -0.00094     0.00011    -0.00015
  in kB     -49.18870   -49.18971   -48.49319    -0.00092     0.00010    -0.00014
  external pressure =      -48.96 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 0.414E+01 0.108E+03   -.111E+03 0.532E+01 -.134E+03   0.175E+02 -.946E+01 0.267E+02   -.516E-03 -.981E-04 0.205E-03
   0.949E+02 0.850E+01 0.771E+02   -.113E+03 0.527E+00 -.105E+03   0.181E+02 -.906E+01 0.276E+02   -.697E-03 -.995E-04 -.148E-02
   0.132E+03 0.112E+02 0.125E+03   -.150E+03 -.127E+01 -.151E+03   0.177E+02 -.989E+01 0.254E+02   -.887E-03 0.221E-03 -.440E-03
   -.874E+02 0.189E+01 -.122E+03   0.103E+03 -.128E+02 0.148E+03   -.160E+02 0.109E+02 -.267E+02   0.522E-03 -.143E-04 -.713E-03
   -.150E+03 -.156E+02 -.754E+02   0.168E+03 0.592E+01 0.103E+03   -.179E+02 0.972E+01 -.278E+02   0.204E-02 0.298E-03 0.306E-03
   -.875E+02 -.185E+01 -.901E+02   0.104E+03 -.870E+01 0.118E+03   -.164E+02 0.106E+02 -.276E+02   0.643E-03 0.603E-04 0.115E-02
   -.504E+02 0.791E+02 0.108E+03   0.510E+02 -.989E+02 -.134E+03   -.542E+00 0.199E+02 0.267E+02   0.344E-03 -.396E-03 0.208E-03
   -.548E+02 0.780E+02 0.771E+02   0.560E+02 -.981E+02 -.105E+03   -.119E+01 0.202E+02 0.276E+02   0.434E-03 -.552E-03 -.148E-02
   -.757E+02 0.109E+03 0.125E+03   0.759E+02 -.129E+03 -.151E+03   -.263E+00 0.202E+02 0.254E+02   0.254E-03 -.877E-03 -.439E-03
   0.421E+02 -.767E+02 -.122E+03   -.406E+02 0.960E+02 0.148E+03   -.145E+01 -.194E+02 -.267E+02   -.250E-03 0.460E-03 -.713E-03
   0.885E+02 -.122E+03 -.754E+02   -.890E+02 0.142E+03 0.103E+03   0.532E+00 -.204E+02 -.278E+02   -.128E-02 0.162E-02 0.305E-03
   0.454E+02 -.749E+02 -.901E+02   -.444E+02 0.944E+02 0.118E+03   -.951E+00 -.195E+02 -.276E+02   -.375E-03 0.527E-03 0.115E-02
   -.433E+02 -.832E+02 0.108E+03   0.602E+02 0.936E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   0.172E-03 0.495E-03 0.206E-03
   -.401E+02 -.865E+02 0.771E+02   0.569E+02 0.976E+02 -.105E+03   -.169E+02 -.111E+02 0.276E+02   0.260E-03 0.652E-03 -.148E-02
   -.563E+02 -.120E+03 0.125E+03   0.737E+02 0.130E+03 -.151E+03   -.174E+02 -.103E+02 0.254E+02   0.634E-03 0.658E-03 -.439E-03
   0.454E+02 0.748E+02 -.122E+03   -.629E+02 -.832E+02 0.148E+03   0.175E+02 0.842E+01 -.267E+02   -.272E-03 -.444E-03 -.714E-03
   0.614E+02 0.138E+03 -.754E+02   -.788E+02 -.148E+03 0.103E+03   0.174E+02 0.106E+02 -.278E+02   -.763E-03 -.192E-02 0.306E-03
   0.422E+02 0.767E+02 -.901E+02   -.595E+02 -.857E+02 0.118E+03   0.174E+02 0.893E+01 -.276E+02   -.268E-03 -.586E-03 0.115E-02
   -.939E+02 -.618E+01 0.916E+02   0.112E+03 -.308E+01 -.119E+03   -.177E+02 0.929E+01 0.271E+02   0.655E-03 0.109E-03 -.115E-02
   -.148E+03 -.159E+02 0.638E+02   0.167E+03 0.737E+01 -.909E+02   -.190E+02 0.854E+01 0.272E+02   0.211E-02 0.326E-03 -.609E-03
   -.937E+02 -.239E+01 0.125E+03   0.111E+03 -.729E+01 -.151E+03   -.172E+02 0.968E+01 0.263E+02   0.522E-03 -.167E-04 0.924E-03
   0.876E+02 -.213E+00 -.106E+03   -.104E+03 0.109E+02 0.133E+03   0.163E+02 -.107E+02 -.271E+02   -.549E-03 -.649E-04 -.303E-03
   0.116E+03 0.533E+01 -.127E+03   -.133E+03 0.567E+01 0.153E+03   0.166E+02 -.109E+02 -.260E+02   -.911E-03 0.160E-03 0.205E-03
   0.906E+02 0.504E+01 -.748E+02   -.108E+03 0.531E+01 0.103E+03   0.169E+02 -.104E+02 -.281E+02   -.623E-03 -.423E-04 0.196E-02
   0.523E+02 -.782E+02 0.916E+02   -.531E+02 0.982E+02 -.119E+03   0.796E+00 -.200E+02 0.271E+02   -.423E-03 0.512E-03 -.115E-02
   0.876E+02 -.120E+03 0.638E+02   -.897E+02 0.141E+03 -.909E+02   0.209E+01 -.207E+02 0.272E+02   -.134E-02 0.166E-02 -.609E-03
   0.489E+02 -.799E+02 0.125E+03   -.491E+02 0.997E+02 -.151E+03   0.233E+00 -.198E+02 0.263E+02   -.247E-03 0.459E-03 0.927E-03
   -.436E+02 0.760E+02 -.106E+03   0.425E+02 -.954E+02 0.133E+03   0.115E+01 0.194E+02 -.271E+02   0.332E-03 -.443E-03 -.304E-03
   -.627E+02 0.980E+02 -.127E+03   0.615E+02 -.118E+03 0.153E+03   0.118E+01 0.199E+02 -.260E+02   0.320E-03 -.867E-03 0.203E-03
   -.497E+02 0.759E+02 -.748E+02   0.492E+02 -.958E+02 0.103E+03   0.525E+00 0.199E+02 -.281E+02   0.348E-03 -.518E-03 0.196E-02
   0.416E+02 0.844E+02 0.916E+02   -.584E+02 -.951E+02 -.119E+03   0.169E+02 0.107E+02 0.271E+02   -.232E-03 -.621E-03 -.115E-02
   0.601E+02 0.136E+03 0.638E+02   -.769E+02 -.148E+03 -.909E+02   0.169E+02 0.122E+02 0.272E+02   -.772E-03 -.199E-02 -.609E-03
   0.448E+02 0.823E+02 0.125E+03   -.618E+02 -.924E+02 -.151E+03   0.170E+02 0.101E+02 0.263E+02   -.274E-03 -.444E-03 0.926E-03
   -.440E+02 -.757E+02 -.106E+03   0.614E+02 0.845E+02 0.133E+03   -.174E+02 -.873E+01 -.271E+02   0.218E-03 0.508E-03 -.303E-03
   -.535E+02 -.103E+03 -.127E+03   0.713E+02 0.112E+03 0.153E+03   -.178E+02 -.891E+01 -.260E+02   0.591E-03 0.707E-03 0.202E-03
   -.409E+02 -.810E+02 -.748E+02   0.584E+02 0.904E+02 0.103E+03   -.175E+02 -.948E+01 -.281E+02   0.275E-03 0.559E-03 0.196E-02
   -.630E+02 -.234E+02 0.135E+01   0.887E+02 0.425E+02 -.126E+01   -.258E+02 -.191E+02 -.103E+00   -.747E-04 -.272E-03 -.136E-03
   -.654E+02 -.216E+02 -.267E+02   0.912E+02 0.406E+02 0.264E+02   -.258E+02 -.190E+02 0.221E+00   0.399E-03 0.952E-04 -.951E-03
   -.663E+02 -.194E+02 0.267E+02   0.922E+02 0.382E+02 -.264E+02   -.260E+02 -.188E+02 -.281E+00   0.570E-03 0.380E-03 0.106E-02
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 -----------------------------------------------------------------------------------------------
   0.494E-03 0.431E-03 -.124E+03   0.206E-12 0.517E-12 0.142E-12   -.482E-03 -.470E-03 0.124E+03   0.247E-06 -.112E-05 0.889E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84037      0.68204      0.42418        -0.003528     -0.007746     -0.005594
      2.82735      0.67142      7.35791         0.041029     -0.034464      0.013900
      2.87607      0.69671     14.22799         0.031927      0.055945     -0.010631
      1.86265      7.53691      6.38582         0.006120     -0.022115      0.018988
      2.06994      7.58463     13.27211        -0.027652      0.031006     -0.047363
      1.87466      7.55134     20.19980         0.006756      0.025449     -0.012857
      7.54132      2.11881      0.42418         0.008502      0.000759     -0.005681
      7.55703      2.11285      7.35792         0.009346      0.052658      0.013803
      7.51076      2.14239     14.22799        -0.064407     -0.000316     -0.010635
     -2.68241      6.11706      6.38582         0.016096      0.016406      0.019050
     -2.82738      6.27272     13.27211        -0.013021     -0.039513     -0.047399
     -2.70091      6.12025     20.19981        -0.025452     -0.006881     -0.012879
      3.94655      5.47157      0.42418        -0.004934      0.006933     -0.005629
      3.94386      5.48815      7.35792        -0.050280     -0.018223      0.013789
      3.94141      5.43331     14.22799         0.032485     -0.055620     -0.010636
      0.81976      2.89085      6.38582        -0.022241      0.005736      0.019030
      0.75743      2.68747     13.27211         0.040739      0.008454     -0.047410
      0.82625      2.87323     20.19980         0.018664     -0.018571     -0.012852
      1.94032      7.59589      3.88496        -0.002047      0.029990      0.016995
      2.12473      7.62462     10.81123        -0.052628      0.020413      0.044763
      1.93075      7.58293     17.69742         0.004230     -0.007072     -0.016375
      2.90597      0.72671      2.92630        -0.004019     -0.002285      0.003809
      2.93239      0.73331      9.86113         0.045051      0.049709     -0.008715
      2.89914      0.71330     16.73176         0.037633     -0.038840     -0.016768
     -2.77233      6.15483      3.88496        -0.024955     -0.016729      0.016967
     -2.88941      6.30018     10.81123         0.008630     -0.055784      0.044750
     -2.75632      6.15303     17.69742         0.003974      0.007233     -0.016432
      7.46982      2.15329      2.92630         0.004017     -0.002336      0.003772
      7.45090      2.17287      9.86113        -0.065553      0.014222     -0.008794
      7.48486      2.15408     16.73176         0.014819      0.052015     -0.016782
      0.83200      2.79410      3.88496         0.026997     -0.013227      0.017014
      0.76468      2.62002     10.81123         0.043967      0.035330      0.044731
      0.82556      2.80886     17.69742        -0.008226     -0.000129     -0.016368
      3.95243      5.39242      2.92630         0.000024      0.004621      0.003794
      3.94494      5.36623      9.86113         0.020460     -0.063878     -0.008777
      3.94424      5.40504     16.73176        -0.052459     -0.013179     -0.016791
     -0.84489      4.02753      1.67367        -0.015133     -0.003135     -0.009065
     -0.84232      4.02783      8.61147        -0.005739     -0.000799     -0.023444
     -0.84151      4.03035     15.46565        -0.033856      0.002036      0.023266
      5.62017      4.24600      5.14527         0.011906      0.006451     -0.033442
      5.63016      4.27279     12.03822        -0.203658     -0.026730      0.010644
      5.61904      4.24625     18.93677         0.010973     -0.004753      0.020852
      1.71058      5.52694      1.67367         0.010327     -0.011592     -0.009054
      1.70903      5.52901      8.61147         0.003602     -0.004594     -0.023451
      1.70644      5.52845     15.46565         0.015170     -0.030334      0.023259
      3.06493      2.74422      5.14526        -0.011460      0.007067     -0.033437
      3.03674      2.73946     12.03821         0.124906     -0.163006      0.010643
      3.06528      2.74311     18.93677        -0.001414      0.011925      0.020863
     -0.86569      6.99034      1.67367         0.004868      0.014763     -0.009046
     -0.86672      6.98797      8.61147         0.002187      0.005330     -0.023484
     -0.86494      6.98601     15.46565         0.018684      0.028289      0.023265
      5.64314      1.28220      5.14527        -0.000391     -0.013484     -0.033441
      5.66135      1.26016     12.03821         0.078664      0.189721      0.010625
      5.64392      1.28306     18.93677        -0.009618     -0.007167      0.020859
      5.02564      1.03140      1.62935         0.017750     -0.018974      0.001136
      5.03321      1.02142      8.54824         0.045260      0.027909     -0.042192
      5.04058      1.02057     15.44922         0.056594      0.004735      0.038808
     -0.25201      7.24384      5.08265        -0.010539      0.007335      0.013424
     -0.08557      7.20133     12.00387         0.022579     -0.001201     -0.004188
     -0.25032      7.24266     18.90880        -0.010472      0.024917     -0.012117
      6.14612      3.83663      1.62934         0.007670      0.024778      0.001112
      6.15098      3.84817      8.54824        -0.046738      0.025209     -0.042172
      6.14803      3.85498     15.44922        -0.032409      0.046657      0.038822
     -1.37127      4.43225      5.08264        -0.001111     -0.012765      0.013422
     -1.41768      4.59765     12.00387        -0.010197      0.020146     -0.004172
     -1.37109      4.43431     18.90879        -0.016438     -0.021492     -0.012118
      3.15648      3.40438      1.62935        -0.025293     -0.005872      0.001122
      3.14406      3.40281      8.54824         0.001534     -0.053096     -0.042164
      3.13964      3.39685     15.44922        -0.024200     -0.051389      0.038813
      1.62327      4.86874      5.08264         0.011618      0.005403      0.013429
      1.50324      4.74584     12.00387        -0.012353     -0.018839     -0.004168
      1.62140      4.86786     18.90880         0.026816     -0.003403     -0.012108
      0.00000     -0.00000      1.90005        -0.000002      0.000006     -0.000883
     -4.77608      8.27241     15.76890         0.000003     -0.000001     -0.002124
     -0.00000      0.00000      5.36250         0.000002     -0.000002      0.012210
      0.00000     -0.00000      8.77615         0.000004      0.000001     -0.007835
     -0.00000      0.00000     19.17415        -0.000002     -0.000003     -0.012149
      1.19559      2.07156      1.65301         0.007918      0.003513     -0.001703
      1.18657      2.06148      8.52043         0.014731      0.004810     -0.013569
      1.18463      2.03984     15.51776         0.016060     -0.004869      0.015186
      3.58205      6.19930      5.08997        -0.002945      0.012184      0.005402
      3.47215      5.92107     12.03582         0.017096     -0.002116      0.004433
      3.58011      6.19909     18.95160        -0.014494      0.000189     -0.005894
      7.16035     -0.00036      1.65301        -0.007012      0.005088     -0.001705
      7.17358     -0.00314      8.52043        -0.011528      0.010344     -0.013577
      7.19330      0.00600     15.51777        -0.003814      0.016349      0.015175
      2.39237      0.00249      5.08997        -0.009090     -0.008635      0.005398
      2.68828      0.04643     12.03582        -0.006721      0.015860      0.004434
      2.39353      0.00092     18.95160         0.007084     -0.012634     -0.005890
     -3.57986      6.20122      1.65301        -0.000904     -0.008622     -0.001711
     -3.58408      6.21407      8.52043        -0.003198     -0.015157     -0.013568
     -3.60185      6.22657     15.51777        -0.012243     -0.011476      0.015177
     -1.19835      2.07061      5.08997         0.012018     -0.003544      0.005398
     -1.38436      2.30491     12.03582        -0.010373     -0.013746      0.004437
     -1.19756      2.07240     18.95160         0.007400      0.012461     -0.005904
     -0.00000      5.51494      6.81410         0.000003     -0.000003      0.003252
     -0.00000      5.51494     13.80972        -0.000001     -0.000001     -0.041956
     -0.00000      5.51494     20.68214        -0.000010      0.000005     -0.027628
      4.77608      2.75747      6.80057         0.000005      0.000003      0.030567
      4.77608      2.75747     13.78686         0.000010     -0.000008     -0.015843
      4.77608      2.75747     20.65646         0.000003      0.000001      0.002344
      4.77608      2.75747      3.38219         0.000016      0.000009     -0.011673
      4.77608      2.75747     10.25809         0.000005      0.000003      0.003752
      4.77608      2.75747     17.24142        -0.000000     -0.000005     -0.005025
      0.00000      5.51494      3.35605         0.000004      0.000000      0.031302
      0.00000      5.51494     10.23529        -0.000003     -0.000007      0.084718
      0.00000      5.51494     17.22502        -0.000008     -0.000004     -0.035993
      3.67337      0.24966      1.66310        -0.015589      0.030659      0.005414
      3.67746      0.24854      8.58313        -0.024375     -0.012647     -0.021640
      3.68507      0.24792     15.48189        -0.016985     -0.011188      0.035427
      1.10182      8.02230      5.11990         0.030120     -0.021490     -0.039825
      1.25023      8.02678     12.03146         0.045207     -0.088103     -0.008447
      1.10319      8.02312     18.93937         0.029962     -0.043646      0.036689
      7.49927      3.05641      1.66310        -0.019019     -0.028739      0.005573
      7.49819      3.06051      8.58313         0.023085     -0.014703     -0.021552
      7.49492      3.06740     15.48189         0.018191     -0.009124      0.035426
     -2.72235      5.21546      5.11990         0.003536      0.036671     -0.039853
     -2.80044      5.34176     12.03146         0.053667      0.083271     -0.008441
     -2.72375      5.21624     18.93937         0.023030      0.047716      0.036767
      3.15560      4.96634      1.66310         0.034354     -0.001844      0.005476
      3.15258      4.96337      8.58313         0.001158      0.027368     -0.021553
      3.14825      4.95708     15.48189        -0.001188      0.020305      0.035460
      1.62053      3.30706      5.11990        -0.033671     -0.015248     -0.039900
      1.55020      3.17629     12.03146        -0.098861      0.004830     -0.008415
      1.62055      3.30546     18.93936        -0.052785     -0.004110      0.036662
     -0.00000      0.00000      6.34060        -0.000002     -0.000000     -0.006300
      0.00000     -0.00000      9.75206         0.000002     -0.000001     -0.032969
     -0.00000      0.00000     20.15316         0.000001     -0.000001     -0.004503
     -4.77608      8.27241      2.87851         0.000001      0.000001     -0.003862
     -4.77607      8.27241     16.74636        -0.000004      0.000006      0.114920
 -----------------------------------------------------------------------------------
    total drift:                                0.000012     -0.000040      0.003986


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.81252950 eV

  energy  without entropy=     -926.81252950  energy(sigma->0) =     -926.81252950
 
 d Force = 0.5903144E-02[-0.423E-04, 0.118E-01]  d Energy = 0.5923420E-02-0.203E-04
 d Force =-0.6299475E+01[-0.635E+01,-0.625E+01]  d Ewald  =-0.6299514E+01 0.386E-04


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60902.78 KBytes
  max/ min on nodes  :       5701.02       4749.30

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   12.26: real time   12.33


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4140
 total energy-change (2. order) : 0.2184819E-02  (-0.5584617E+00)
 number of electron     855.9999951 magnetization 
 augmentation part      122.1656573 magnetization 

 Broyden mixing:
  rms(total) = 0.60403E-01    rms(broyden)= 0.60149E-01
  rms(prec ) = 0.61218E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48579.93683226
  -Hartree energ DENC   =    -17745.02650635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.08230701
  PAW double counting   =    101178.13602013  -101172.27640496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8022.71318171
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.81034459 eV

  energy without entropy =     -926.81034459  energy(sigma->0) =     -926.81034459


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




----------------------------------------- Iteration   22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.1306889E-01  (-0.1516903E-01)
 number of electron     855.9999951 magnetization 
 augmentation part      122.1675449 magnetization 

 Broyden mixing:
  rms(total) = 0.22193E-01    rms(broyden)= 0.22097E-01
  rms(prec ) = 0.23429E-01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48579.93683226
  -Hartree energ DENC   =    -17744.11442266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.02304345
  PAW double counting   =    101111.10753168  -101105.25349666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.57349059
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82341348 eV

  energy without entropy =     -926.82341348  energy(sigma->0) =     -926.82341348


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




----------------------------------------- Iteration   22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.27: real time    1.28

 eigenvalue-minimisations  :  4952
 total energy-change (2. order) : 0.1425993E-02  (-0.4401677E-03)
 number of electron     855.9999951 magnetization 
 augmentation part      122.1661824 magnetization 

 Broyden mixing:
  rms(total) = 0.14161E-01    rms(broyden)= 0.14150E-01
  rms(prec ) = 0.14976E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5829
  1.0478  2.1180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48579.93683226
  -Hartree energ DENC   =    -17744.08903614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.02713701
  PAW double counting   =    101096.58121309  -101090.71806998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.61065276
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82198749 eV

  energy without entropy =     -926.82198749  energy(sigma->0) =     -926.82198749


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




----------------------------------------- Iteration   22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.13: real time    1.14

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) : 0.2327683E-03  (-0.4020008E-03)
 number of electron     855.9999951 magnetization 
 augmentation part      122.1633081 magnetization 

 Broyden mixing:
  rms(total) = 0.55469E-02    rms(broyden)= 0.55393E-02
  rms(prec ) = 0.58691E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2890
  1.9429  0.9621  0.9621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48579.93683226
  -Hartree energ DENC   =    -17744.08215055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.03397853
  PAW double counting   =    101073.87215565  -101067.99125067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.64190897
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82175472 eV

  energy without entropy =     -926.82175472  energy(sigma->0) =     -926.82175472


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




----------------------------------------- Iteration   22(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.04: real time    1.04
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.44: real time    1.45

 eigenvalue-minimisations  :  5913
 total energy-change (2. order) : 0.1103888E-03  (-0.2297465E-04)
 number of electron     855.9999951 magnetization 
 augmentation part      122.1635466 magnetization 

 Broyden mixing:
  rms(total) = 0.25085E-02    rms(broyden)= 0.25079E-02
  rms(prec ) = 0.26168E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3858
  2.1429  1.2398  1.2398  0.9208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48579.93683226
  -Hartree energ DENC   =    -17744.01135493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.02797926
  PAW double counting   =    101071.63272091  -101065.74936253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.70904834
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82164433 eV

  energy without entropy =     -926.82164433  energy(sigma->0) =     -926.82164433


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




----------------------------------------- Iteration   22(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.09: real time    1.09
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.49: real time    1.50

 eigenvalue-minimisations  :  6049
 total energy-change (2. order) :-0.8006740E-05  (-0.1712440E-04)
 number of electron     855.9999951 magnetization 
 augmentation part      122.1643066 magnetization 

 Broyden mixing:
  rms(total) = 0.13842E-02    rms(broyden)= 0.13824E-02
  rms(prec ) = 0.14808E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3796
  2.3195  1.0737  1.0737  1.2156  1.2156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48579.93683226
  -Hartree energ DENC   =    -17743.97029689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.02424582
  PAW double counting   =    101065.81600025  -101059.92677451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.75224830
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82165234 eV

  energy without entropy =     -926.82165234  energy(sigma->0) =     -926.82165234


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




----------------------------------------- Iteration   22(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.01: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.41: real time    1.42

 eigenvalue-minimisations  :  5676
 total energy-change (2. order) : 0.1655251E-05  (-0.5926275E-05)
 number of electron     855.9999951 magnetization 
 augmentation part      122.1639629 magnetization 

 Broyden mixing:
  rms(total) = 0.71622E-03    rms(broyden)= 0.71567E-03
  rms(prec ) = 0.75958E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4227
  2.4123  2.0846  1.0047  1.0047  1.0149  1.0149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48579.93683226
  -Hartree energ DENC   =    -17744.00769722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.02711460
  PAW double counting   =    101065.55714283  -101059.66728041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.71835178
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82165068 eV

  energy without entropy =     -926.82165068  energy(sigma->0) =     -926.82165068


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




----------------------------------------- Iteration   22(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.29: real time    1.29

 eigenvalue-minimisations  :  4955
 total energy-change (2. order) :-0.1460430E-06  (-0.1205785E-05)
 number of electron     855.9999951 magnetization 
 augmentation part      122.1640064 magnetization 

 Broyden mixing:
  rms(total) = 0.12083E-03    rms(broyden)= 0.12063E-03
  rms(prec ) = 0.13488E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3887
  2.5054  1.7967  1.3901  1.1135  0.9586  0.9781  0.9781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48579.93683226
  -Hartree energ DENC   =    -17744.00590198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.02668953
  PAW double counting   =    101064.67731024  -101058.78531383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.72185608
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82165083 eV

  energy without entropy =     -926.82165083  energy(sigma->0) =     -926.82165083


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




----------------------------------------- Iteration   22(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.53: real time    0.53
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.88: real time    0.88

 eigenvalue-minimisations  :  2647
 total energy-change (2. order) : 0.3252353E-07  (-0.9679501E-07)
 number of electron     855.9999951 magnetization 
 augmentation part      122.1640064 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48579.93683226
  -Hartree energ DENC   =    -17744.00402625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.02660294
  PAW double counting   =    101064.74689389  -101058.85435990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.72418277
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82165080 eV

  energy without entropy =     -926.82165080  energy(sigma->0) =     -926.82165080


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




 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 -71.2787       2 -71.5718       3 -71.6741       4 -71.3876       5 -71.9047
       6 -71.2901       7 -71.2787       8 -71.5718       9 -71.6741      10 -71.3876
      11 -71.9047      12 -71.2901      13 -71.2787      14 -71.5718      15 -71.6741
      16 -71.3876      17 -71.9047      18 -71.2901      19 -71.3372      20 -71.9339
      21 -71.3733      22 -71.2565      23 -71.6694      24 -71.5121      25 -71.3372
      26 -71.9339      27 -71.3733      28 -71.2565      29 -71.6694      30 -71.5121
      31 -71.3372      32 -71.9339      33 -71.3732      34 -71.2565      35 -71.6694
      36 -71.5121      37 -71.5002      38 -71.8578      39 -71.8278      40 -71.5925
      41 -72.1799      42 -71.5689      43 -71.5002      44 -71.8578      45 -71.8278
      46 -71.5925      47 -72.1799      48 -71.5689      49 -71.5002      50 -71.8578
      51 -71.8278      52 -71.5925      53 -72.1799      54 -71.5689      55 -71.4719
      56 -71.8260      57 -71.7877      58 -71.5701      59 -72.2673      60 -71.5459
      61 -71.4719      62 -71.8260      63 -71.7877      64 -71.5701      65 -72.2673
      66 -71.5459      67 -71.4719      68 -71.8260      69 -71.7877      70 -71.5701
      71 -72.2673      72 -71.5459      73 -70.9448      74 -71.1608      75 -71.0515
      76 -71.3845      77 -71.0115      78 -44.3613      79 -44.6614      80 -44.5894
      81 -44.4685      82 -45.3024      83 -44.4372      84 -44.3613      85 -44.6614
      86 -44.5894      87 -44.4685      88 -45.3024      89 -44.4372      90 -44.3613
      91 -44.6614      92 -44.5894      93 -44.4685      94 -45.3024      95 -44.4372
      96 -44.8979      97 -45.1939      98 -44.7090      99 -44.8032     100 -45.1044
     101 -44.6259     102 -44.7264     103 -45.1826     104 -44.8662     105 -44.6226
     106 -45.0948     107 -44.7844     108 -86.3145     109 -86.6658     110 -86.6354
     111 -86.4088     112 -87.0022     113 -86.3825     114 -86.3145     115 -86.6657
     116 -86.6354     117 -86.4088     118 -87.0022     119 -86.3825     120 -86.3145
     121 -86.6657     122 -86.6354     123 -86.4088     124 -87.0022     125 -86.3825
     126 -35.7915     127 -36.2348     128 -35.7100     129 -35.6682     130 -35.8452
 
 
 
 E-fermi :   2.2280     XC(G=0):  -9.9345     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4362      2.00000
      2     -36.4356      2.00000
      3     -36.4356      2.00000
      4     -36.3134      2.00000
      5     -36.2929      2.00000
      6     -36.2241      2.00000
      7     -36.2219      2.00000
      8     -36.0059      2.00000
      9     -35.9771      2.00000
     10     -35.9245      2.00000
     11     -35.9023      2.00000
     12     -35.8348      2.00000
     13     -35.8191      2.00000
     14     -35.7903      2.00000
     15     -35.7873      2.00000
     16     -35.7873      2.00000
     17     -35.7435      2.00000
     18     -35.7418      2.00000
     19     -35.7188      2.00000
     20     -35.7155      2.00000
     21     -35.7155      2.00000
     22     -35.5931      2.00000
     23     -35.5904      2.00000
     24     -35.5904      2.00000
     25     -35.5626      2.00000
     26     -35.5599      2.00000
     27     -35.5599      2.00000
     28     -35.4866      2.00000
     29     -35.4839      2.00000
     30     -35.4839      2.00000
     31     -18.6749      2.00000
     32     -18.6700      2.00000
     33     -18.6700      2.00000
     34     -18.4078      2.00000
     35     -18.3619      2.00000
     36     -18.3619      2.00000
     37     -18.3511      2.00000
     38     -18.2868      2.00000
     39     -18.2868      2.00000
     40     -18.1372      2.00000
     41     -18.1082      2.00000
     42     -18.0809      2.00000
     43     -18.0809      2.00000
     44     -18.0489      2.00000
     45     -18.0489      2.00000
     46     -18.0046      2.00000
     47     -17.9234      2.00000
     48     -17.9234      2.00000
     49     -17.7898      2.00000
     50     -17.7406      2.00000
     51     -17.7321      2.00000
     52     -17.7321      2.00000
     53     -17.6026      2.00000
     54     -17.5630      2.00000
     55     -17.5330      2.00000
     56     -17.5330      2.00000
     57     -17.5267      2.00000
     58     -17.4749      2.00000
     59     -17.4749      2.00000
     60     -17.4225      2.00000
     61     -17.4225      2.00000
     62     -17.3898      2.00000
     63     -17.3898      2.00000
     64     -17.3487      2.00000
     65     -17.2735      2.00000
     66     -17.2732      2.00000
     67     -17.2732      2.00000
     68     -17.2357      2.00000
     69     -17.2357      2.00000
     70     -17.2325      2.00000
     71     -17.2171      2.00000
     72     -17.2006      2.00000
     73     -17.1393      2.00000
     74     -17.1234      2.00000
     75     -17.1234      2.00000
     76     -17.1170      2.00000
     77     -17.1035      2.00000
     78     -17.1035      2.00000
     79     -17.0926      2.00000
     80     -17.0555      2.00000
     81     -17.0486      2.00000
     82     -17.0486      2.00000
     83     -17.0209      2.00000
     84     -17.0209      2.00000
     85     -17.0006      2.00000
     86     -17.0006      2.00000
     87     -16.9897      2.00000
     88     -16.9837      2.00000
     89     -16.9837      2.00000
     90     -16.9559      2.00000
     91     -16.9368      2.00000
     92     -16.9368      2.00000
     93     -16.9330      2.00000
     94     -16.9247      2.00000
     95     -16.8974      2.00000
     96     -16.8974      2.00000
     97     -16.8933      2.00000
     98     -16.8933      2.00000
     99     -16.8674      2.00000
    100     -16.8634      2.00000
    101     -16.8634      2.00000
    102     -16.8623      2.00000
    103     -16.8283      2.00000
    104     -16.8283      2.00000
    105     -16.8137      2.00000
    106     -16.8097      2.00000
    107     -16.8097      2.00000
    108     -16.7936      2.00000
    109     -16.7785      2.00000
    110     -16.7611      2.00000
    111     -16.7611      2.00000
    112     -16.7451      2.00000
    113     -16.7322      2.00000
    114     -16.7322      2.00000
    115     -16.7300      2.00000
    116     -16.7173      2.00000
    117     -16.7173      2.00000
    118     -16.7082      2.00000
    119     -16.7082      2.00000
    120     -16.6800      2.00000
    121     -16.6800      2.00000
    122     -16.6480      2.00000
    123     -16.6480      2.00000
    124     -16.6269      2.00000
    125     -16.6221      2.00000
    126     -16.6088      2.00000
    127     -16.6088      2.00000
    128     -16.5937      2.00000
    129     -16.5937      2.00000
    130     -16.5936      2.00000
    131     -16.5164      2.00000
    132     -16.5164      2.00000
    133     -16.4954      2.00000
    134     -16.4773      2.00000
    135     -16.4773      2.00000
    136     -16.4511      2.00000
    137     -16.3951      2.00000
    138     -16.3951      2.00000
    139     -15.8132      2.00000
    140     -15.8132      2.00000
    141     -15.7994      2.00000
    142     -15.7034      2.00000
    143     -15.7033      2.00000
    144     -15.6890      2.00000
    145     -15.4988      2.00000
    146     -15.4988      2.00000
    147     -15.4961      2.00000
    148     -15.4568      2.00000
    149     -15.4380      2.00000
    150     -15.4380      2.00000
    151     -15.4156      2.00000
    152     -15.4156      2.00000
    153     -15.4137      2.00000
    154     -15.3362      2.00000
    155     -15.3362      2.00000
    156     -15.3353      2.00000
    157     -15.2750      2.00000
    158     -15.2662      2.00000
    159     -15.2662      2.00000
    160     -15.2377      2.00000
    161     -15.2320      2.00000
    162     -15.2320      2.00000
    163     -15.2264      2.00000
    164     -15.2030      2.00000
    165     -15.2030      2.00000
    166     -15.1785      2.00000
    167     -15.1785      2.00000
    168     -15.1757      2.00000
    169     -15.1362      2.00000
    170     -15.1362      2.00000
    171     -15.1165      2.00000
    172     -15.1032      2.00000
    173     -15.1032      2.00000
    174     -15.0748      2.00000
    175     -15.0180      2.00000
    176     -15.0154      2.00000
    177     -15.0154      2.00000
    178     -14.9941      2.00000
    179     -14.9941      2.00000
    180     -14.9839      2.00000
    181     -14.9763      2.00000
    182     -14.9763      2.00000
    183     -14.9723      2.00000
    184     -14.9382      2.00000
    185     -14.8945      2.00000
    186     -14.8931      2.00000
    187     -14.8931      2.00000
    188     -14.8772      2.00000
    189     -14.8771      2.00000
    190     -14.8628      2.00000
    191     -14.8017      2.00000
    192     -14.8017      2.00000
    193     -14.7891      2.00000
    194     -14.7183      2.00000
    195     -14.6256      2.00000
    196     -14.5783      2.00000
    197     -14.4952      2.00000
    198      -5.6038      2.00000
    199      -5.3331      2.00000
    200      -5.3331      2.00000
    201      -5.2126      2.00000
    202      -5.1693      2.00000
    203      -5.0231      2.00000
    204      -5.0231      2.00000
    205      -4.9898      2.00000
    206      -4.9712      2.00000
    207      -4.9712      2.00000
    208      -4.8585      2.00000
    209      -4.7760      2.00000
    210      -4.7760      2.00000
    211      -4.7148      2.00000
    212      -4.7148      2.00000
    213      -4.6892      2.00000
    214      -4.6338      2.00000
    215      -4.6338      2.00000
    216      -3.4102      2.00000
    217      -3.4066      2.00000
    218      -3.4066      2.00000
    219      -3.2681      2.00000
    220      -3.1407      2.00000
    221      -3.1407      2.00000
    222      -3.1199      2.00000
    223      -3.1165      2.00000
    224      -3.1165      2.00000
    225      -3.0771      2.00000
    226      -3.0192      2.00000
    227      -2.9749      2.00000
    228      -2.9749      2.00000
    229      -2.9729      2.00000
    230      -2.9689      2.00000
    231      -2.9689      2.00000
    232      -2.8718      2.00000
    233      -2.8718      2.00000
    234      -2.8651      2.00000
    235      -2.8582      2.00000
    236      -2.8295      2.00000
    237      -2.8295      2.00000
    238      -2.7923      2.00000
    239      -2.7923      2.00000
    240      -2.7769      2.00000
    241      -2.7630      2.00000
    242      -2.7045      2.00000
    243      -2.7045      2.00000
    244      -2.6964      2.00000
    245      -2.6872      2.00000
    246      -2.6618      2.00000
    247      -2.6618      2.00000
    248      -2.6599      2.00000
    249      -2.6080      2.00000
    250      -2.6080      2.00000
    251      -2.5834      2.00000
    252      -2.5740      2.00000
    253      -2.5740      2.00000
    254      -2.5163      2.00000
    255      -2.5105      2.00000
    256      -2.4812      2.00000
    257      -2.4812      2.00000
    258      -2.4196      2.00000
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    260      -2.3942      2.00000
    261      -2.3836      2.00000
    262      -2.3836      2.00000
    263      -2.3730      2.00000
    264      -2.3425      2.00000
    265      -2.3280      2.00000
    266      -2.3280      2.00000
    267      -2.2335      2.00000
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    269      -2.2312      2.00000
    270      -2.2087      2.00000
    271      -2.2087      2.00000
    272      -2.1385      2.00000
    273      -1.9569      2.00000
    274      -1.6626      2.00000
    275      -1.4401      2.00000
    276      -1.3255      2.00000
    277      -1.2317      2.00000
    278      -1.2317      2.00000
    279      -1.1031      2.00000
    280      -1.0579      2.00000
    281      -0.9982      2.00000
    282      -0.9467      2.00000
    283      -0.9467      2.00000
    284      -0.9023      2.00000
    285      -0.8852      2.00000
    286      -0.8649      2.00000
    287      -0.8187      2.00000
    288      -0.8186      2.00000
    289      -0.7835      2.00000
    290      -0.7835      2.00000
    291      -0.7777      2.00000
    292      -0.7380      2.00000
    293      -0.7380      2.00000
    294      -0.7150      2.00000
    295      -0.6518      2.00000
    296      -0.6518      2.00000
    297      -0.6404      2.00000
    298      -0.6404      2.00000
    299      -0.5786      2.00000
    300      -0.5716      2.00000
    301      -0.5716      2.00000
    302      -0.5608      2.00000
    303      -0.5291      2.00000
    304      -0.5291      2.00000
    305      -0.4831      2.00000
    306      -0.4780      2.00000
    307      -0.4780      2.00000
    308      -0.4558      2.00000
    309      -0.4558      2.00000
    310      -0.4409      2.00000
    311      -0.4251      2.00000
    312      -0.3988      2.00000
    313      -0.3524      2.00000
    314      -0.3524      2.00000
    315      -0.3192      2.00000
    316      -0.3192      2.00000
    317      -0.2927      2.00000
    318      -0.2927      2.00000
    319      -0.2798      2.00000
    320      -0.2798      2.00000
    321      -0.2214      2.00000
    322      -0.2214      2.00000
    323      -0.1947      2.00000
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    337       0.0777      2.00000
    338       0.0777      2.00000
    339       0.0803      2.00000
    340       0.1031      2.00000
    341       0.1471      2.00000
    342       0.1507      2.00000
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    344       0.1732      2.00000
    345       0.1967      2.00000
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    347       0.2245      2.00000
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    350       0.2676      2.00000
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    375       1.0063      2.00000
    376       1.0063      2.00000
    377       1.0131      2.00000
    378       1.0819      2.00000
    379       1.0819      2.00000
    380       1.1081      2.00000
    381       1.1187      2.00000
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    383       1.1750      2.00000
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    392       1.2971      2.00000
    393       1.3378      2.00000
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    395       1.3922      2.00000
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    398       1.4194      2.00000
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    402       1.4544      2.00000
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    429       6.0420      0.00000
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    432       7.9889      0.00000
    433       8.0132      0.00000
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    439       8.4500      0.00000
    440       8.4614      0.00000
    441       8.4793      0.00000
    442       8.4793      0.00000
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    446       8.5982      0.00000
    447       8.6479      0.00000
    448       8.6479      0.00000
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    450       8.7138      0.00000
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    452       8.7193      0.00000
    453       8.7425      0.00000
    454       8.8065      0.00000
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    511       9.7346      0.00000
    512       9.7709      0.00000
    513       9.7877      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -36.4358      2.00000
      3     -36.4356      2.00000
      4     -36.3133      2.00000
      5     -36.2929      2.00000
      6     -36.2241      2.00000
      7     -36.2219      2.00000
      8     -36.0059      2.00000
      9     -35.9771      2.00000
     10     -35.9245      2.00000
     11     -35.9023      2.00000
     12     -35.8348      2.00000
     13     -35.8191      2.00000
     14     -35.7904      2.00000
     15     -35.7873      2.00000
     16     -35.7873      2.00000
     17     -35.7435      2.00000
     18     -35.7418      2.00000
     19     -35.7189      2.00000
     20     -35.7155      2.00000
     21     -35.7155      2.00000
     22     -35.5932      2.00000
     23     -35.5904      2.00000
     24     -35.5904      2.00000
     25     -35.5626      2.00000
     26     -35.5598      2.00000
     27     -35.5598      2.00000
     28     -35.4866      2.00000
     29     -35.4839      2.00000
     30     -35.4839      2.00000
     31     -18.7368      2.00000
     32     -18.6580      2.00000
     33     -18.6033      2.00000
     34     -18.4305      2.00000
     35     -18.3802      2.00000
     36     -18.3678      2.00000
     37     -18.3279      2.00000
     38     -18.3002      2.00000
     39     -18.2590      2.00000
     40     -18.1595      2.00000
     41     -18.1303      2.00000
     42     -18.0852      2.00000
     43     -18.0708      2.00000
     44     -18.0475      2.00000
     45     -18.0383      2.00000
     46     -18.0134      2.00000
     47     -17.9523      2.00000
     48     -17.8909      2.00000
     49     -17.7929      2.00000
     50     -17.7785      2.00000
     51     -17.7229      2.00000
     52     -17.6152      2.00000
     53     -17.5800      2.00000
     54     -17.5795      2.00000
     55     -17.5666      2.00000
     56     -17.5326      2.00000
     57     -17.4950      2.00000
     58     -17.4604      2.00000
     59     -17.4518      2.00000
     60     -17.4415      2.00000
     61     -17.4331      2.00000
     62     -17.4225      2.00000
     63     -17.3824      2.00000
     64     -17.3018      2.00000
     65     -17.2889      2.00000
     66     -17.2765      2.00000
     67     -17.2660      2.00000
     68     -17.2613      2.00000
     69     -17.2470      2.00000
     70     -17.2251      2.00000
     71     -17.2122      2.00000
     72     -17.1880      2.00000
     73     -17.1799      2.00000
     74     -17.1491      2.00000
     75     -17.1369      2.00000
     76     -17.1189      2.00000
     77     -17.0934      2.00000
     78     -17.0818      2.00000
     79     -17.0777      2.00000
     80     -17.0661      2.00000
     81     -17.0497      2.00000
     82     -17.0408      2.00000
     83     -17.0318      2.00000
     84     -17.0244      2.00000
     85     -17.0207      2.00000
     86     -17.0008      2.00000
     87     -16.9936      2.00000
     88     -16.9898      2.00000
     89     -16.9711      2.00000
     90     -16.9614      2.00000
     91     -16.9563      2.00000
     92     -16.9405      2.00000
     93     -16.9352      2.00000
     94     -16.9273      2.00000
     95     -16.9111      2.00000
     96     -16.9011      2.00000
     97     -16.8890      2.00000
     98     -16.8861      2.00000
     99     -16.8694      2.00000
    100     -16.8551      2.00000
    101     -16.8460      2.00000
    102     -16.8384      2.00000
    103     -16.8366      2.00000
    104     -16.8210      2.00000
    105     -16.8170      2.00000
    106     -16.8077      2.00000
    107     -16.7988      2.00000
    108     -16.7952      2.00000
    109     -16.7849      2.00000
    110     -16.7799      2.00000
    111     -16.7658      2.00000
    112     -16.7591      2.00000
    113     -16.7484      2.00000
    114     -16.7418      2.00000
    115     -16.7327      2.00000
    116     -16.7203      2.00000
    117     -16.7133      2.00000
    118     -16.7014      2.00000
    119     -16.6848      2.00000
    120     -16.6724      2.00000
    121     -16.6681      2.00000
    122     -16.6500      2.00000
    123     -16.6362      2.00000
    124     -16.6326      2.00000
    125     -16.6244      2.00000
    126     -16.6196      2.00000
    127     -16.6051      2.00000
    128     -16.5958      2.00000
    129     -16.5932      2.00000
    130     -16.5812      2.00000
    131     -16.5397      2.00000
    132     -16.5184      2.00000
    133     -16.4897      2.00000
    134     -16.4816      2.00000
    135     -16.4535      2.00000
    136     -16.4466      2.00000
    137     -16.4162      2.00000
    138     -16.3887      2.00000
    139     -15.8319      2.00000
    140     -15.8144      2.00000
    141     -15.7528      2.00000
    142     -15.7195      2.00000
    143     -15.6914      2.00000
    144     -15.6550      2.00000
    145     -15.5375      2.00000
    146     -15.5160      2.00000
    147     -15.4995      2.00000
    148     -15.4645      2.00000
    149     -15.4420      2.00000
    150     -15.4327      2.00000
    151     -15.4160      2.00000
    152     -15.4066      2.00000
    153     -15.3906      2.00000
    154     -15.3590      2.00000
    155     -15.3519      2.00000
    156     -15.3333      2.00000
    157     -15.2873      2.00000
    158     -15.2600      2.00000
    159     -15.2571      2.00000
    160     -15.2475      2.00000
    161     -15.2389      2.00000
    162     -15.2330      2.00000
    163     -15.2248      2.00000
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    166     -15.2010      2.00000
    167     -15.1798      2.00000
    168     -15.1545      2.00000
    169     -15.1406      2.00000
    170     -15.1231      2.00000
    171     -15.1190      2.00000
    172     -15.0966      2.00000
    173     -15.0882      2.00000
    174     -15.0760      2.00000
    175     -15.0508      2.00000
    176     -15.0393      2.00000
    177     -15.0269      2.00000
    178     -15.0175      2.00000
    179     -15.0009      2.00000
    180     -14.9785      2.00000
    181     -14.9635      2.00000
    182     -14.9557      2.00000
    183     -14.9374      2.00000
    184     -14.9265      2.00000
    185     -14.9110      2.00000
    186     -14.8950      2.00000
    187     -14.8899      2.00000
    188     -14.8811      2.00000
    189     -14.8686      2.00000
    190     -14.8352      2.00000
    191     -14.8111      2.00000
    192     -14.8001      2.00000
    193     -14.7735      2.00000
    194     -14.7070      2.00000
    195     -14.6149      2.00000
    196     -14.5674      2.00000
    197     -14.4985      2.00000
    198      -5.5019      2.00000
    199      -5.4041      2.00000
    200      -5.3476      2.00000
    201      -5.1478      2.00000
    202      -5.1225      2.00000
    203      -5.0456      2.00000
    204      -5.0271      2.00000
    205      -5.0128      2.00000
    206      -4.9858      2.00000
    207      -4.9270      2.00000
    208      -4.8433      2.00000
    209      -4.8342      2.00000
    210      -4.7907      2.00000
    211      -4.7418      2.00000
    212      -4.7192      2.00000
    213      -4.7039      2.00000
    214      -4.6467      2.00000
    215      -4.5799      2.00000
    216      -3.6486      2.00000
    217      -3.4639      2.00000
    218      -3.3657      2.00000
    219      -3.3038      2.00000
    220      -3.1941      2.00000
    221      -3.1757      2.00000
    222      -3.1643      2.00000
    223      -3.1384      2.00000
    224      -3.1261      2.00000
    225      -3.0702      2.00000
    226      -3.0455      2.00000
    227      -3.0281      2.00000
    228      -3.0173      2.00000
    229      -3.0061      2.00000
    230      -2.9886      2.00000
    231      -2.9593      2.00000
    232      -2.9401      2.00000
    233      -2.9041      2.00000
    234      -2.8929      2.00000
    235      -2.8364      2.00000
    236      -2.8167      2.00000
    237      -2.8034      2.00000
    238      -2.7883      2.00000
    239      -2.7756      2.00000
    240      -2.7647      2.00000
    241      -2.7522      2.00000
    242      -2.7318      2.00000
    243      -2.7272      2.00000
    244      -2.7173      2.00000
    245      -2.6893      2.00000
    246      -2.6664      2.00000
    247      -2.6349      2.00000
    248      -2.6321      2.00000
    249      -2.6225      2.00000
    250      -2.6078      2.00000
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    252      -2.5543      2.00000
    253      -2.5356      2.00000
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    255      -2.4856      2.00000
    256      -2.4720      2.00000
    257      -2.4443      2.00000
    258      -2.4326      2.00000
    259      -2.4120      2.00000
    260      -2.3797      2.00000
    261      -2.3716      2.00000
    262      -2.3622      2.00000
    263      -2.3198      2.00000
    264      -2.3009      2.00000
    265      -2.2601      2.00000
    266      -2.2438      2.00000
    267      -2.2279      2.00000
    268      -2.2146      2.00000
    269      -2.1804      2.00000
    270      -2.1535      2.00000
    271      -2.1262      2.00000
    272      -2.0693      2.00000
    273      -1.9598      2.00000
    274      -1.6551      2.00000
    275      -1.3362      2.00000
    276      -1.2654      2.00000
    277      -1.1880      2.00000
    278      -1.1269      2.00000
    279      -1.1151      2.00000
    280      -1.0545      2.00000
    281      -1.0084      2.00000
    282      -0.9584      2.00000
    283      -0.9130      2.00000
    284      -0.8953      2.00000
    285      -0.8430      2.00000
    286      -0.8380      2.00000
    287      -0.8122      2.00000
    288      -0.8019      2.00000
    289      -0.7985      2.00000
    290      -0.7764      2.00000
    291      -0.7644      2.00000
    292      -0.7358      2.00000
    293      -0.7221      2.00000
    294      -0.7032      2.00000
    295      -0.6869      2.00000
    296      -0.6744      2.00000
    297      -0.6554      2.00000
    298      -0.6268      2.00000
    299      -0.5998      2.00000
    300      -0.5938      2.00000
    301      -0.5808      2.00000
    302      -0.5502      2.00000
    303      -0.5329      2.00000
    304      -0.5233      2.00000
    305      -0.5012      2.00000
    306      -0.4804      2.00000
    307      -0.4382      2.00000
    308      -0.4263      2.00000
    309      -0.4238      2.00000
    310      -0.4118      2.00000
    311      -0.3880      2.00000
    312      -0.3765      2.00000
    313      -0.3636      2.00000
    314      -0.3533      2.00000
    315      -0.3413      2.00000
    316      -0.3308      2.00000
    317      -0.3140      2.00000
    318      -0.2972      2.00000
    319      -0.2885      2.00000
    320      -0.2785      2.00000
    321      -0.2620      2.00000
    322      -0.2480      2.00000
    323      -0.2334      2.00000
    324      -0.2198      2.00000
    325      -0.2034      2.00000
    326      -0.1894      2.00000
    327      -0.1736      2.00000
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    329      -0.1629      2.00000
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    331      -0.0986      2.00000
    332      -0.0604      2.00000
    333      -0.0436      2.00000
    334      -0.0373      2.00000
    335      -0.0298      2.00000
    336      -0.0105      2.00000
    337       0.0180      2.00000
    338       0.0220      2.00000
    339       0.0356      2.00000
    340       0.0713      2.00000
    341       0.1057      2.00000
    342       0.1231      2.00000
    343       0.1513      2.00000
    344       0.1630      2.00000
    345       0.1798      2.00000
    346       0.1957      2.00000
    347       0.2123      2.00000
    348       0.2319      2.00000
    349       0.2633      2.00000
    350       0.2933      2.00000
    351       0.2993      2.00000
    352       0.3383      2.00000
    353       0.3620      2.00000
    354       0.3806      2.00000
    355       0.4088      2.00000
    356       0.4332      2.00000
    357       0.4488      2.00000
    358       0.4829      2.00000
    359       0.5072      2.00000
    360       0.5186      2.00000
    361       0.6019      2.00000
    362       0.6054      2.00000
    363       0.6379      2.00000
    364       0.6612      2.00000
    365       0.6764      2.00000
    366       0.7404      2.00000
    367       0.7816      2.00000
    368       0.8432      2.00000
    369       0.8576      2.00000
    370       0.8865      2.00000
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    372       0.9452      2.00000
    373       0.9568      2.00000
    374       0.9900      2.00000
    375       1.0138      2.00000
    376       1.0410      2.00000
    377       1.0607      2.00000
    378       1.0698      2.00000
    379       1.0852      2.00000
    380       1.1231      2.00000
    381       1.1384      2.00000
    382       1.1524      2.00000
    383       1.1851      2.00000
    384       1.1876      2.00000
    385       1.2035      2.00000
    386       1.2149      2.00000
    387       1.2255      2.00000
    388       1.2375      2.00000
    389       1.2472      2.00000
    390       1.2769      2.00000
    391       1.2820      2.00000
    392       1.3012      2.00000
    393       1.3223      2.00000
    394       1.3433      2.00000
    395       1.3506      2.00000
    396       1.3555      2.00000
    397       1.3719      2.00000
    398       1.3848      2.00000
    399       1.4013      2.00000
    400       1.4208      2.00000
    401       1.4310      2.00000
    402       1.4351      2.00000
    403       1.4586      2.00000
    404       1.4659      2.00000
    405       1.4746      2.00000
    406       1.4895      2.00000
    407       1.5122      2.00000
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    409       1.5554      2.00000
    410       1.5656      2.00000
    411       1.5758      2.00000
    412       1.5798      2.00000
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    415       1.6502      2.00000
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    428       2.0004      2.00000
    429       6.2721      0.00000
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    439       8.3853      0.00000
    440       8.4104      0.00000
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    443       8.5349      0.00000
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    447       8.6455      0.00000
    448       8.6612      0.00000
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    480       9.2846      0.00000
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    512       9.7125      0.00000
    513       9.7177      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4360      2.00000
      2     -36.4358      2.00000
      3     -36.4356      2.00000
      4     -36.3133      2.00000
      5     -36.2929      2.00000
      6     -36.2241      2.00000
      7     -36.2219      2.00000
      8     -36.0059      2.00000
      9     -35.9771      2.00000
     10     -35.9245      2.00000
     11     -35.9023      2.00000
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    375       1.0138      2.00000
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    379       1.0852      2.00000
    380       1.1231      2.00000
    381       1.1384      2.00000
    382       1.1524      2.00000
    383       1.1851      2.00000
    384       1.1876      2.00000
    385       1.2035      2.00000
    386       1.2149      2.00000
    387       1.2255      2.00000
    388       1.2375      2.00000
    389       1.2472      2.00000
    390       1.2769      2.00000
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    392       1.3012      2.00000
    393       1.3223      2.00000
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    397       1.3719      2.00000
    398       1.3848      2.00000
    399       1.4013      2.00000
    400       1.4208      2.00000
    401       1.4310      2.00000
    402       1.4351      2.00000
    403       1.4586      2.00000
    404       1.4659      2.00000
    405       1.4746      2.00000
    406       1.4895      2.00000
    407       1.5122      2.00000
    408       1.5292      2.00000
    409       1.5554      2.00000
    410       1.5656      2.00000
    411       1.5758      2.00000
    412       1.5798      2.00000
    413       1.6032      2.00000
    414       1.6207      2.00000
    415       1.6502      2.00000
    416       1.6688      2.00000
    417       1.6757      2.00000
    418       1.6984      2.00000
    419       1.7185      2.00000
    420       1.7389      2.00000
    421       1.7555      2.00000
    422       1.7763      2.00000
    423       1.7945      2.00000
    424       1.8385      2.00000
    425       1.8898      2.00000
    426       1.9212      2.00000
    427       1.9523      2.00000
    428       2.0004      2.00000
    429       6.2721      0.00000
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    445       8.6147      0.00000
    446       8.6294      0.00000
    447       8.6455      0.00000
    448       8.6612      0.00000
    449       8.6743      0.00000
    450       8.6917      0.00000
    451       8.7400      0.00000
    452       8.7918      0.00000
    453       8.7973      0.00000
    454       8.8226      0.00000
    455       8.8437      0.00000
    456       8.8659      0.00000
    457       8.8782      0.00000
    458       8.8997      0.00000
    459       8.9151      0.00000
    460       8.9232      0.00000
    461       8.9431      0.00000
    462       8.9582      0.00000
    463       8.9907      0.00000
    464       9.0078      0.00000
    465       9.0244      0.00000
    466       9.0480      0.00000
    467       9.0703      0.00000
    468       9.0894      0.00000
    469       9.1134      0.00000
    470       9.1265      0.00000
    471       9.1351      0.00000
    472       9.1527      0.00000
    473       9.1682      0.00000
    474       9.1782      0.00000
    475       9.2030      0.00000
    476       9.2205      0.00000
    477       9.2282      0.00000
    478       9.2403      0.00000
    479       9.2577      0.00000
    480       9.2846      0.00000
    481       9.2905      0.00000
    482       9.3052      0.00000
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    489       9.3981      0.00000
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    492       9.4377      0.00000
    493       9.4709      0.00000
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    499       9.5409      0.00000
    500       9.5564      0.00000
    501       9.5666      0.00000
    502       9.5714      0.00000
    503       9.5868      0.00000
    504       9.6118      0.00000
    505       9.6216      0.00000
    506       9.6359      0.00000
    507       9.6500      0.00000
    508       9.6527      0.00000
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    511       9.6930      0.00000
    512       9.7122      0.00000
    513       9.7260      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
 12.340 -15.028   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.028  18.321  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.519   0.026   0.020  10.242  -0.034  -0.026
 -0.065   0.083   0.026  -8.598  -0.053  -0.034  10.347   0.071
 -0.043   0.054   0.020  -0.053  -8.550  -0.026   0.071  10.283
 -0.029   0.037  10.242  -0.034  -0.026 -12.161   0.046   0.036
  0.082  -0.105  -0.034  10.347   0.071   0.046 -12.302  -0.095
  0.054  -0.069  -0.026   0.071  10.283   0.036  -0.095 -12.216
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.086   0.248   0.164  -0.037   0.109   0.072
  0.522   0.137  -0.081   0.232   0.153  -0.020   0.060   0.040
 -0.086  -0.081   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.248   0.232  -0.037   2.379   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.035  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16658.69840-16658.70654-15262.98847     0.00108     0.00015     0.00039
  Hartree  5662.55553  5662.54687  6418.90034    -0.00233    -0.00027     0.00083
  E(xc)   -4016.96121 -4016.96138 -4012.02688    -0.00013    -0.00000     0.00001
  Local   -2133.99472 -2133.98028 -4226.01115    -0.00089     0.00013    -0.00123
  n-local -2152.48352 -2152.48263 -2169.48528     0.00157     0.00004    -0.00012
  augment  1156.25893  1156.26099  1158.84027     0.00106     0.00001     0.00001
  Kinetic 14972.33758 14972.33628 14922.89214    -0.00102    -0.00002    -0.00004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -51.00601   -51.00688   -49.89924    -0.00066     0.00005    -0.00015
  in kB     -49.87740   -49.87825   -48.79512    -0.00064     0.00005    -0.00015
  external pressure =      -49.52 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 0.423E+01 0.107E+03   -.111E+03 0.518E+01 -.134E+03   0.175E+02 -.941E+01 0.267E+02   0.131E-03 0.515E-04 0.207E-03
   0.952E+02 0.858E+01 0.766E+02   -.113E+03 0.381E+00 -.104E+03   0.181E+02 -.898E+01 0.276E+02   0.228E-04 0.162E-04 0.998E-03
   0.131E+03 0.121E+02 0.125E+03   -.149E+03 -.206E+01 -.150E+03   0.176E+02 -.998E+01 0.254E+02   0.289E-03 -.304E-03 -.408E-03
   -.872E+02 0.182E+01 -.122E+03   0.103E+03 -.128E+02 0.148E+03   -.160E+02 0.109E+02 -.267E+02   -.139E-03 0.510E-05 0.362E-03
   -.150E+03 -.149E+02 -.758E+02   0.168E+03 0.522E+01 0.104E+03   -.180E+02 0.976E+01 -.278E+02   -.500E-03 -.125E-03 -.231E-03
   -.874E+02 -.169E+01 -.901E+02   0.104E+03 -.879E+01 0.118E+03   -.165E+02 0.105E+02 -.276E+02   -.156E-03 -.133E-03 -.262E-04
   -.504E+02 0.789E+02 0.107E+03   0.510E+02 -.987E+02 -.134E+03   -.596E+00 0.198E+02 0.267E+02   -.110E-03 0.869E-04 0.208E-03
   -.550E+02 0.782E+02 0.766E+02   0.563E+02 -.983E+02 -.104E+03   -.126E+01 0.202E+02 0.276E+02   -.258E-04 0.113E-04 0.998E-03
   -.761E+02 0.108E+03 0.125E+03   0.762E+02 -.128E+03 -.150E+03   -.162E+00 0.202E+02 0.254E+02   0.118E-03 0.402E-03 -.409E-03
   0.420E+02 -.765E+02 -.122E+03   -.406E+02 0.958E+02 0.148E+03   -.147E+01 -.193E+02 -.267E+02   0.650E-04 -.124E-03 0.362E-03
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   -.313E+02 0.291E+02 -.121E+02   0.301E+02 -.296E+02 0.120E+02   0.117E+01 0.483E+00 0.121E+00   -.208E-03 0.842E-04 0.114E-03
   -.961E+01 0.514E+02 -.232E+01   0.802E+01 -.528E+02 0.254E+01   0.158E+01 0.146E+01 -.229E+00   0.196E-03 0.137E-03 0.126E-03
   -.310E+02 0.291E+02 0.166E+02   0.298E+02 -.296E+02 -.162E+02   0.119E+01 0.501E+00 -.386E+00   -.215E-03 0.707E-04 -.148E-03
   -.910E-05 0.891E-04 -.785E+02   0.682E-05 -.898E-04 0.864E+02   0.883E-07 0.252E-06 -.787E+01   0.393E-07 -.775E-07 0.903E-04
   -.577E-04 -.171E-03 -.950E+02   0.767E-04 0.188E-03 0.103E+03   -.179E-04 -.180E-04 -.786E+01   -.189E-07 -.397E-06 0.132E-03
   0.630E-04 0.897E-04 -.730E+02   -.682E-04 -.940E-04 0.808E+02   0.652E-05 0.335E-05 -.784E+01   -.388E-07 -.947E-07 -.221E-05
   -.281E-04 -.592E-04 -.760E+02   0.417E-04 0.600E-04 0.839E+02   -.129E-04 0.644E-06 -.786E+01   0.893E-08 -.991E-07 -.206E-04
   -.100E-03 0.805E-04 -.675E+02   0.120E-03 -.914E-04 0.754E+02   -.233E-04 0.155E-04 -.788E+01   -.653E-07 -.215E-06 -.120E-03
 -----------------------------------------------------------------------------------------------
   0.413E-03 0.173E-03 -.124E+03   -.428E-12 0.184E-12 -.199E-12   -.407E-03 -.218E-03 0.124E+03   -.171E-05 0.172E-04 0.213E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83995      0.68176      0.42368         0.007723      0.001124      0.012588
      2.82920      0.66949      7.35723         0.028024     -0.019075      0.018490
      2.87928      0.70106     14.22690         0.077448      0.025560      0.054001
      1.86299      7.53560      6.38686        -0.012759     -0.012772     -0.018857
      2.07554      7.58545     13.27010        -0.026544      0.037728     -0.000636
      1.87573      7.55251     20.19991         0.006639      0.001886     -0.017507
      7.54177      2.11858      0.42368        -0.004802      0.006016      0.012452
      7.55777      2.11541      7.35724         0.002527      0.033676      0.018306
      7.50539      2.14300     14.22691        -0.060861      0.054317      0.054028
     -2.68144      6.11800      6.38686         0.017444     -0.004633     -0.018822
     -2.83089      6.27715     13.27010        -0.019400     -0.041890     -0.000680
     -2.70246      6.12058     20.19991        -0.004974      0.004853     -0.017471
      3.94653      5.47207      0.42368        -0.002877     -0.007230      0.012560
      3.94127      5.48751      7.35724        -0.030414     -0.014639      0.018290
      3.94357      5.42835     14.22691        -0.016580     -0.079850      0.053973
      0.81846      2.89121      6.38686        -0.004731      0.017399     -0.018766
      0.75534      2.68221     13.27010         0.046001      0.004171     -0.000742
      0.82673      2.87172     20.19991        -0.001732     -0.006720     -0.017424
      1.94093      7.59734      3.88492         0.004976      0.004390      0.015688
      2.12870      7.62489     10.81257        -0.044943      0.028659     -0.002194
      1.93118      7.58231     17.69621        -0.014383     -0.006115      0.019845
      2.90536      0.72674      2.92688         0.010486      0.000299     -0.019158
      2.93584      0.73729      9.86163         0.078868      0.020369     -0.054841
      2.90104      0.71106     16.73280         0.027713     -0.021101     -0.031659
     -2.77389      6.15464      3.88492        -0.006293      0.002136      0.015692
     -2.89163      6.30348     10.81257        -0.002349     -0.053267     -0.002191
     -2.75600      6.15371     17.69621         0.012466     -0.009318      0.019740
      7.47010      2.15275      2.92688        -0.005479      0.008930     -0.019189
      7.44573      2.17387      9.86163        -0.057049      0.058074     -0.054786
      7.48585      2.15685     16.73280         0.004414      0.034530     -0.031647
      0.83295      2.79284      3.88492         0.001330     -0.006504      0.015727
      0.76292      2.61645     10.81257         0.047302      0.024618     -0.002171
      0.82480      2.80880     17.69621         0.001862      0.015479      0.019767
      3.95277      5.39292      2.92688        -0.004989     -0.009221     -0.019163
      3.94666      5.36125      9.86163        -0.021753     -0.078446     -0.054768
      3.94134      5.40451     16.73280        -0.032120     -0.013455     -0.031658
     -0.84586      4.02686      1.67318         0.004212      0.012752     -0.003757
     -0.84195      4.02818      8.61074        -0.025724     -0.003727      0.003377
     -0.84227      4.03128     15.46636        -0.044930     -0.007424     -0.006245
      5.62060      4.24671      5.14367         0.011625      0.006750     -0.012966
      5.62218      4.27514     12.03854        -0.077641      0.064026      0.009088
      5.61983      4.24668     18.93772         0.010367      0.001805      0.010326
      1.71164      5.52644      1.67318        -0.013016     -0.002802     -0.003751
      1.70854      5.52915      8.61074         0.016110     -0.020434      0.003377
      1.70602      5.52733     15.46636         0.028876     -0.035188     -0.006250
      3.06410      2.74424      5.14367        -0.011522      0.006651     -0.012961
      3.03868      2.73138     12.03854        -0.016736     -0.099217      0.009079
      3.06451      2.74358     18.93771        -0.006791      0.008120      0.010331
     -0.86579      6.99152      1.67318         0.008942     -0.009902     -0.003749
     -0.86659      6.98747      8.61073         0.009621      0.024266      0.003382
     -0.86376      6.98620     15.46636         0.016019      0.042645     -0.006245
      5.64354      1.28146      5.14367         0.000003     -0.013354     -0.012970
      5.66737      1.26589     12.03854         0.094255      0.035255      0.009088
      5.64390      1.28215     18.93772        -0.003615     -0.010020      0.010336
      5.02682      1.03073      1.62944        -0.012920     -0.009992      0.001230
      5.03588      1.02145      8.54391         0.025983      0.018852     -0.021197
      5.04452      1.01997     15.45371         0.010544      0.002492      0.014594
     -0.25248      7.24422      5.08273         0.008426     -0.002997      0.011878
     -0.08134      7.20134     12.00411         0.014462      0.047483      0.001540
     -0.25108      7.24365     18.90861         0.016102      0.004334     -0.008697
      6.14611      3.83799      1.62943         0.015346     -0.006349      0.001224
      6.14962      3.85047      8.54391        -0.029348      0.013099     -0.021220
      6.14658      3.85869     15.45370        -0.007455      0.007900      0.014604
     -1.37136      4.43165      5.08272        -0.001722      0.008876      0.011884
     -1.41979      4.60130     12.00411        -0.048276     -0.011257      0.001537
     -1.37157      4.43315     18.90861        -0.011990      0.011897     -0.008696
      3.15531      3.40369      1.62944        -0.002184      0.016232      0.001227
      3.14275      3.40049      8.54391         0.003336     -0.032006     -0.021213
      3.13715      3.39374     15.45370        -0.003118     -0.010461      0.014594
      1.62383      4.86895      5.08273        -0.006812     -0.005889      0.011888
      1.50113      4.74218     12.00411         0.033868     -0.036181      0.001536
      1.62264      4.86802     18.90861        -0.004295     -0.016050     -0.008697
      0.00000     -0.00000      1.89984        -0.000004      0.000004     -0.004356
     -4.77608      8.27241     15.77385         0.000003     -0.000001      0.046749
     -0.00000      0.00000      5.36312         0.000003     -0.000003     -0.012096
      0.00000     -0.00000      8.77371         0.000005      0.000002     -0.026763
     -0.00000      0.00000     19.17320        -0.000001     -0.000003      0.002649
      1.19615      2.07178      1.65276        -0.000268     -0.002202      0.001277
      1.18739      2.06154      8.51885         0.007667     -0.004517     -0.007317
      1.18579      2.03888     15.51902         0.004858     -0.010821      0.012884
      3.58168      6.19965      5.09002         0.003724      0.008566      0.004781
      3.47556      5.91983     12.03609        -0.000073     -0.009140     -0.002321
      3.57924      6.19889     18.95146        -0.003241      0.000177     -0.003114
      7.15987      0.00001      1.65276         0.002042      0.000852      0.001284
      7.17312     -0.00246      8.51885         0.000090      0.008888     -0.007313
      7.19355      0.00749     15.51902         0.006947      0.009623      0.012876
      2.39225      0.00200      5.09002        -0.009291     -0.001044      0.004777
      2.68765      0.05001     12.03609         0.007956      0.004508     -0.002293
      2.39413      0.00027     18.95146         0.001457     -0.002874     -0.003107
     -3.57994      6.20062      1.65277        -0.001766      0.001327      0.001274
     -3.58443      6.21333      8.51885        -0.007749     -0.004375     -0.007303
     -3.60326      6.22604     15.51902        -0.011807      0.001201      0.012868
     -1.19786      2.07075      5.09002         0.005552     -0.007517      0.004774
     -1.38713      2.30257     12.03609        -0.007886      0.004643     -0.002309
     -1.19730      2.07325     18.95146         0.001772      0.002719     -0.003119
     -0.00000      5.51494      6.81377         0.000010     -0.000004      0.010455
     -0.00000      5.51494     13.80846        -0.000005      0.000005     -0.026955
     -0.00000      5.51494     20.68094        -0.000006     -0.000006     -0.010865
      4.77608      2.75747      6.80138         0.000003     -0.000000     -0.002480
      4.77608      2.75747     13.78693         0.000005     -0.000004     -0.004694
      4.77608      2.75747     20.65617        -0.000001      0.000011     -0.000555
      4.77608      2.75747      3.38174         0.000014      0.000012     -0.002195
      4.77608      2.75747     10.25793         0.000005      0.000009     -0.002396
      4.77608      2.75747     17.24185        -0.000004      0.000000      0.014649
      0.00000      5.51494      3.35713         0.000008     -0.000005      0.011548
      0.00000      5.51494     10.23841        -0.000000     -0.000001      0.052948
     -0.00000      5.51494     17.22357        -0.000004     -0.000013     -0.026264
      3.67316      0.25052      1.66320        -0.014015      0.024919      0.003504
      3.67985      0.24875      8.58257        -0.052273     -0.013478     -0.010497
      3.68737      0.24865     15.48235        -0.022719     -0.015076      0.024551
      1.10236      8.02142      5.11995         0.017468      0.009651     -0.022473
      1.25425      8.02822     12.03146         0.009019     -0.003399     -0.008466
      1.10393      8.02198     18.93944         0.012539      0.001364      0.011063
      7.49863      3.05578      1.66320        -0.014979     -0.024409      0.003678
      7.49682      3.06247      8.58258         0.037719     -0.038474     -0.010356
      7.49314      3.06903     15.48235         0.024417     -0.012174      0.024502
     -2.72186      5.21638      5.11995        -0.017059      0.010109     -0.022519
     -2.80369      5.34451     12.03146        -0.001661      0.009586     -0.008427
     -2.72313      5.21745     18.93944        -0.007102      0.010008      0.011136
      3.15645      4.96610      1.66320         0.028545     -0.000387      0.003536
      3.15157      4.96119      8.58257         0.014400      0.051941     -0.010360
      3.14773      4.95473     15.48235        -0.001653      0.027264      0.024584
      1.61950      3.30702      5.11995        -0.000393     -0.019810     -0.022618
      1.54944      3.17209     12.03146        -0.007369     -0.006315     -0.008377
      1.61920      3.30539     18.93944        -0.005085     -0.011504      0.011060
     -0.00000      0.00000      6.34067        -0.000002     -0.000000      0.020104
      0.00000     -0.00000      9.74915         0.000001     -0.000001     -0.008555
     -0.00000      0.00000     20.15257         0.000001     -0.000001     -0.021419
     -4.77608      8.27241      2.87823         0.000001      0.000002     -0.001333
     -4.77607      8.27241     16.75257        -0.000004      0.000005      0.055377
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000028     -0.002885


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.82165080 eV

  energy  without entropy=     -926.82165080  energy(sigma->0) =     -926.82165080
 
 d Force = 0.9174832E-02[ 0.550E-02, 0.128E-01]  d Energy = 0.9121301E-02 0.535E-04
 d Force = 0.4335952E+01[ 0.425E+01, 0.442E+01]  d Ewald  = 0.4335975E+01-0.236E-04


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.009121  1 .order   -0.009175   -0.012846   -0.005504
  (g-gl).g = 0.686E-02      g.g   = 0.686E-02  gl.gl    = 0.108E-01
 g(Force)  = 0.686E-02   g(Stress)= 0.000E+00 ortho     = 0.399E-04
 gamma     =   0.63580
 trial     =   1.86697
 opt step  =   3.38701  (harmonic =   3.26638) maximal distance =0.01127701
 next E    =  -926.823862   (d E  =  -0.01133)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60906.66 KBytes
  max/ min on nodes  :       5700.56       4750.27

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   13.92: real time   14.00


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4140
 total energy-change (2. order) : 0.5510431E-02  (-0.3700499E+00)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1599036 magnetization 

 Broyden mixing:
  rms(total) = 0.49150E-01    rms(broyden)= 0.48942E-01
  rms(prec ) = 0.49809E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48583.33966177
  -Hartree energ DENC   =    -17741.82578161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.97528273
  PAW double counting   =    101064.85311867  -101058.96007089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8022.44328109
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.81614040 eV

  energy without entropy =     -926.81614040  energy(sigma->0) =     -926.81614040


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




----------------------------------------- Iteration   23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.8689243E-02  (-0.1006922E-01)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1614199 magnetization 

 Broyden mixing:
  rms(total) = 0.18020E-01    rms(broyden)= 0.17942E-01
  rms(prec ) = 0.19027E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9375
  0.9375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48583.33966177
  -Hartree energ DENC   =    -17741.09989413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.92801869
  PAW double counting   =    101009.59658987  -101003.70687449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.12726136
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82482964 eV

  energy without entropy =     -926.82482964  energy(sigma->0) =     -926.82482964


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




----------------------------------------- Iteration   23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.27: real time    1.28

 eigenvalue-minimisations  :  5012
 total energy-change (2. order) : 0.9638671E-03  (-0.2952900E-03)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1603805 magnetization 

 Broyden mixing:
  rms(total) = 0.11491E-01    rms(broyden)= 0.11482E-01
  rms(prec ) = 0.12155E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5828
  1.0477  2.1178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48583.33966177
  -Hartree energ DENC   =    -17741.07157962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.93072674
  PAW double counting   =    100998.00293539  -100992.10528773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.16525234
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82386577 eV

  energy without entropy =     -926.82386577  energy(sigma->0) =     -926.82386577


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




----------------------------------------- Iteration   23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.73: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.14: real time    1.14

 eigenvalue-minimisations  :  4275
 total energy-change (2. order) : 0.1556289E-03  (-0.2664965E-03)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1581162 magnetization 

 Broyden mixing:
  rms(total) = 0.45012E-02    rms(broyden)= 0.44950E-02
  rms(prec ) = 0.47632E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2872
  1.9450  0.9582  0.9582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48583.33966177
  -Hartree energ DENC   =    -17741.06040952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.93578875
  PAW double counting   =    100980.03009205  -100974.11771976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.19605345
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82371014 eV

  energy without entropy =     -926.82371014  energy(sigma->0) =     -926.82371014


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




----------------------------------------- Iteration   23(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.04: real time    1.05
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.44: real time    1.45

 eigenvalue-minimisations  :  5941
 total energy-change (2. order) : 0.7136517E-04  (-0.1591922E-04)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1583002 magnetization 

 Broyden mixing:
  rms(total) = 0.20475E-02    rms(broyden)= 0.20470E-02
  rms(prec ) = 0.21374E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3849
  2.1402  1.2379  1.2379  0.9235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48583.33966177
  -Hartree energ DENC   =    -17741.00578637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.93114851
  PAW double counting   =    100978.23390797  -100972.31968711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.24781357
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82363878 eV

  energy without entropy =     -926.82363878  energy(sigma->0) =     -926.82363878


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




----------------------------------------- Iteration   23(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.07: real time    1.07
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.47: real time    1.48

 eigenvalue-minimisations  :  5975
 total energy-change (2. order) :-0.5718481E-05  (-0.1173405E-04)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1589134 magnetization 

 Broyden mixing:
  rms(total) = 0.11171E-02    rms(broyden)= 0.11156E-02
  rms(prec ) = 0.11951E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3783
  2.3196  1.0737  1.0737  1.2123  1.2123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48583.33966177
  -Hartree energ DENC   =    -17740.97331067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.92820161
  PAW double counting   =    100973.59583273  -100967.67701758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.28194237
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82364450 eV

  energy without entropy =     -926.82364450  energy(sigma->0) =     -926.82364450


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




----------------------------------------- Iteration   23(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.00: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.41: real time    1.41

 eigenvalue-minimisations  :  5518
 total energy-change (2. order) : 0.8595525E-06  (-0.4050458E-05)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1586501 magnetization 

 Broyden mixing:
  rms(total) = 0.58220E-03    rms(broyden)= 0.58175E-03
  rms(prec ) = 0.61764E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4201
  2.4038  2.0841  1.0029  1.0029  1.0135  1.0135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48583.33966177
  -Hartree energ DENC   =    -17741.00217322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.93042204
  PAW double counting   =    100973.37805863  -100967.45872975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.25581313
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82364364 eV

  energy without entropy =     -926.82364364  energy(sigma->0) =     -926.82364364


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




----------------------------------------- Iteration   23(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.21

 eigenvalue-minimisations  :  4553
 total energy-change (2. order) :-0.2395682E-06  (-0.8777608E-06)
 number of electron     855.9999950 magnetization 
 augmentation part      122.1586501 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48583.33966177
  -Hartree energ DENC   =    -17741.00077074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.93009538
  PAW double counting   =    100972.68288270  -100966.76191665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.25852635
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82364388 eV

  energy without entropy =     -926.82364388  energy(sigma->0) =     -926.82364388


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




 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 -71.2761       2 -71.5688       3 -71.6801       4 -71.3889       5 -71.9094
       6 -71.2937       7 -71.2762       8 -71.5688       9 -71.6801      10 -71.3889
      11 -71.9094      12 -71.2937      13 -71.2761      14 -71.5688      15 -71.6801
      16 -71.3889      17 -71.9094      18 -71.2937      19 -71.3375      20 -71.9373
      21 -71.3748      22 -71.2545      23 -71.6704      24 -71.5131      25 -71.3375
      26 -71.9373      27 -71.3748      28 -71.2545      29 -71.6704      30 -71.5131
      31 -71.3374      32 -71.9373      33 -71.3748      34 -71.2545      35 -71.6704
      36 -71.5131      37 -71.4950      38 -71.8576      39 -71.8302      40 -71.5845
      41 -72.1806      42 -71.5613      43 -71.4950      44 -71.8576      45 -71.8302
      46 -71.5845      47 -72.1806      48 -71.5613      49 -71.4950      50 -71.8576
      51 -71.8302      52 -71.5845      53 -72.1806      54 -71.5613      55 -71.4707
      56 -71.8300      57 -71.7922      58 -71.5702      59 -72.2748      60 -71.5473
      61 -71.4707      62 -71.8300      63 -71.7922      64 -71.5702      65 -72.2749
      66 -71.5472      67 -71.4707      68 -71.8300      69 -71.7922      70 -71.5701
      71 -72.2749      72 -71.5472      73 -70.9387      74 -71.1607      75 -71.0490
      76 -71.3846      77 -71.0081      78 -44.3568      79 -44.6607      80 -44.5896
      81 -44.4645      82 -45.3062      83 -44.4332      84 -44.3568      85 -44.6607
      86 -44.5896      87 -44.4645      88 -45.3062      89 -44.4332      90 -44.3567
      91 -44.6607      92 -44.5896      93 -44.4645      94 -45.3062      95 -44.4331
      96 -44.8945      97 -45.2018      98 -44.7131      99 -44.7986     100 -45.1075
     101 -44.6239     102 -44.7224     103 -45.1827     104 -44.8625     105 -44.6259
     106 -45.1006     107 -44.7857     108 -86.3125     109 -86.6685     110 -86.6420
     111 -86.4079     112 -87.0100     113 -86.3832     114 -86.3125     115 -86.6684
     116 -86.6420     117 -86.4079     118 -87.0100     119 -86.3832     120 -86.3125
     121 -86.6684     122 -86.6420     123 -86.4079     124 -87.0100     125 -86.3832
     126 -35.7942     127 -36.2387     128 -35.7029     129 -35.6631     130 -35.8304
 
 
 
 E-fermi :   2.2741     XC(G=0):  -9.9348     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4397      2.00000
      2     -36.4390      2.00000
      3     -36.4390      2.00000
      4     -36.3212      2.00000
      5     -36.2929      2.00000
      6     -36.2297      2.00000
      7     -36.2248      2.00000
      8     -36.0027      2.00000
      9     -35.9736      2.00000
     10     -35.9201      2.00000
     11     -35.9036      2.00000
     12     -35.8307      2.00000
     13     -35.8229      2.00000
     14     -35.7898      2.00000
     15     -35.7868      2.00000
     16     -35.7868      2.00000
     17     -35.7449      2.00000
     18     -35.7414      2.00000
     19     -35.7193      2.00000
     20     -35.7159      2.00000
     21     -35.7159      2.00000
     22     -35.5893      2.00000
     23     -35.5866      2.00000
     24     -35.5866      2.00000
     25     -35.5588      2.00000
     26     -35.5561      2.00000
     27     -35.5560      2.00000
     28     -35.4822      2.00000
     29     -35.4795      2.00000
     30     -35.4795      2.00000
     31     -18.6727      2.00000
     32     -18.6694      2.00000
     33     -18.6694      2.00000
     34     -18.4063      2.00000
     35     -18.3596      2.00000
     36     -18.3596      2.00000
     37     -18.3501      2.00000
     38     -18.2852      2.00000
     39     -18.2852      2.00000
     40     -18.1345      2.00000
     41     -18.1064      2.00000
     42     -18.0781      2.00000
     43     -18.0780      2.00000
     44     -18.0470      2.00000
     45     -18.0470      2.00000
     46     -18.0010      2.00000
     47     -17.9198      2.00000
     48     -17.9198      2.00000
     49     -17.7918      2.00000
     50     -17.7439      2.00000
     51     -17.7336      2.00000
     52     -17.7336      2.00000
     53     -17.6057      2.00000
     54     -17.5668      2.00000
     55     -17.5365      2.00000
     56     -17.5365      2.00000
     57     -17.5278      2.00000
     58     -17.4794      2.00000
     59     -17.4794      2.00000
     60     -17.4250      2.00000
     61     -17.4250      2.00000
     62     -17.3915      2.00000
     63     -17.3915      2.00000
     64     -17.3467      2.00000
     65     -17.2749      2.00000
     66     -17.2749      2.00000
     67     -17.2740      2.00000
     68     -17.2377      2.00000
     69     -17.2377      2.00000
     70     -17.2326      2.00000
     71     -17.2178      2.00000
     72     -17.1990      2.00000
     73     -17.1396      2.00000
     74     -17.1210      2.00000
     75     -17.1210      2.00000
     76     -17.1168      2.00000
     77     -17.1023      2.00000
     78     -17.1023      2.00000
     79     -17.0920      2.00000
     80     -17.0553      2.00000
     81     -17.0472      2.00000
     82     -17.0472      2.00000
     83     -17.0208      2.00000
     84     -17.0208      2.00000
     85     -17.0006      2.00000
     86     -17.0006      2.00000
     87     -16.9885      2.00000
     88     -16.9837      2.00000
     89     -16.9837      2.00000
     90     -16.9540      2.00000
     91     -16.9359      2.00000
     92     -16.9359      2.00000
     93     -16.9309      2.00000
     94     -16.9225      2.00000
     95     -16.8972      2.00000
     96     -16.8972      2.00000
     97     -16.8916      2.00000
     98     -16.8916      2.00000
     99     -16.8659      2.00000
    100     -16.8636      2.00000
    101     -16.8636      2.00000
    102     -16.8612      2.00000
    103     -16.8276      2.00000
    104     -16.8276      2.00000
    105     -16.8104      2.00000
    106     -16.8091      2.00000
    107     -16.8091      2.00000
    108     -16.7920      2.00000
    109     -16.7770      2.00000
    110     -16.7594      2.00000
    111     -16.7594      2.00000
    112     -16.7460      2.00000
    113     -16.7299      2.00000
    114     -16.7299      2.00000
    115     -16.7284      2.00000
    116     -16.7156      2.00000
    117     -16.7156      2.00000
    118     -16.7069      2.00000
    119     -16.7069      2.00000
    120     -16.6789      2.00000
    121     -16.6789      2.00000
    122     -16.6457      2.00000
    123     -16.6457      2.00000
    124     -16.6235      2.00000
    125     -16.6184      2.00000
    126     -16.6053      2.00000
    127     -16.6053      2.00000
    128     -16.5905      2.00000
    129     -16.5905      2.00000
    130     -16.5904      2.00000
    131     -16.5125      2.00000
    132     -16.5125      2.00000
    133     -16.4918      2.00000
    134     -16.4734      2.00000
    135     -16.4734      2.00000
    136     -16.4485      2.00000
    137     -16.3913      2.00000
    138     -16.3913      2.00000
    139     -15.8088      2.00000
    140     -15.8088      2.00000
    141     -15.7965      2.00000
    142     -15.7082      2.00000
    143     -15.7082      2.00000
    144     -15.6911      2.00000
    145     -15.5021      2.00000
    146     -15.5021      2.00000
    147     -15.4993      2.00000
    148     -15.4582      2.00000
    149     -15.4386      2.00000
    150     -15.4386      2.00000
    151     -15.4158      2.00000
    152     -15.4158      2.00000
    153     -15.4125      2.00000
    154     -15.3349      2.00000
    155     -15.3349      2.00000
    156     -15.3348      2.00000
    157     -15.2739      2.00000
    158     -15.2648      2.00000
    159     -15.2648      2.00000
    160     -15.2357      2.00000
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    162     -15.2307      2.00000
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    166     -15.1758      2.00000
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    170     -15.1324      2.00000
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    172     -15.1005      2.00000
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    175     -15.0185      2.00000
    176     -15.0146      2.00000
    177     -15.0146      2.00000
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    180     -14.9833      2.00000
    181     -14.9745      2.00000
    182     -14.9745      2.00000
    183     -14.9715      2.00000
    184     -14.9360      2.00000
    185     -14.8940      2.00000
    186     -14.8931      2.00000
    187     -14.8931      2.00000
    188     -14.8756      2.00000
    189     -14.8756      2.00000
    190     -14.8606      2.00000
    191     -14.7997      2.00000
    192     -14.7997      2.00000
    193     -14.7876      2.00000
    194     -14.7127      2.00000
    195     -14.6245      2.00000
    196     -14.5736      2.00000
    197     -14.4906      2.00000
    198      -5.6092      2.00000
    199      -5.3382      2.00000
    200      -5.3382      2.00000
    201      -5.2147      2.00000
    202      -5.1721      2.00000
    203      -5.0258      2.00000
    204      -5.0258      2.00000
    205      -4.9892      2.00000
    206      -4.9761      2.00000
    207      -4.9761      2.00000
    208      -4.8570      2.00000
    209      -4.7758      2.00000
    210      -4.7758      2.00000
    211      -4.7152      2.00000
    212      -4.7152      2.00000
    213      -4.6863      2.00000
    214      -4.6325      2.00000
    215      -4.6325      2.00000
    216      -3.4110      2.00000
    217      -3.4093      2.00000
    218      -3.4093      2.00000
    219      -3.2728      2.00000
    220      -3.1404      2.00000
    221      -3.1404      2.00000
    222      -3.1204      2.00000
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    224      -3.1189      2.00000
    225      -3.0787      2.00000
    226      -3.0209      2.00000
    227      -2.9773      2.00000
    228      -2.9773      2.00000
    229      -2.9726      2.00000
    230      -2.9706      2.00000
    231      -2.9706      2.00000
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    233      -2.8702      2.00000
    234      -2.8646      2.00000
    235      -2.8572      2.00000
    236      -2.8285      2.00000
    237      -2.8285      2.00000
    238      -2.7909      2.00000
    239      -2.7909      2.00000
    240      -2.7766      2.00000
    241      -2.7631      2.00000
    242      -2.7041      2.00000
    243      -2.7041      2.00000
    244      -2.6948      2.00000
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    255      -2.5085      2.00000
    256      -2.4802      2.00000
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    259      -2.3917      2.00000
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    261      -2.3829      2.00000
    262      -2.3829      2.00000
    263      -2.3705      2.00000
    264      -2.3404      2.00000
    265      -2.3258      2.00000
    266      -2.3258      2.00000
    267      -2.2306      2.00000
    268      -2.2306      2.00000
    269      -2.2306      2.00000
    270      -2.2071      2.00000
    271      -2.2071      2.00000
    272      -2.1355      2.00000
    273      -1.9528      2.00000
    274      -1.6578      2.00000
    275      -1.4425      2.00000
    276      -1.3276      2.00000
    277      -1.2323      2.00000
    278      -1.2323      2.00000
    279      -1.1039      2.00000
    280      -1.0589      2.00000
    281      -1.0009      2.00000
    282      -0.9452      2.00000
    283      -0.9452      2.00000
    284      -0.9026      2.00000
    285      -0.8839      2.00000
    286      -0.8647      2.00000
    287      -0.8207      2.00000
    288      -0.8207      2.00000
    289      -0.7856      2.00000
    290      -0.7856      2.00000
    291      -0.7775      2.00000
    292      -0.7387      2.00000
    293      -0.7387      2.00000
    294      -0.7156      2.00000
    295      -0.6506      2.00000
    296      -0.6506      2.00000
    297      -0.6382      2.00000
    298      -0.6382      2.00000
    299      -0.5779      2.00000
    300      -0.5699      2.00000
    301      -0.5699      2.00000
    302      -0.5602      2.00000
    303      -0.5294      2.00000
    304      -0.5294      2.00000
    305      -0.4862      2.00000
    306      -0.4781      2.00000
    307      -0.4781      2.00000
    308      -0.4560      2.00000
    309      -0.4560      2.00000
    310      -0.4410      2.00000
    311      -0.4236      2.00000
    312      -0.3966      2.00000
    313      -0.3508      2.00000
    314      -0.3508      2.00000
    315      -0.3181      2.00000
    316      -0.3181      2.00000
    317      -0.2907      2.00000
    318      -0.2907      2.00000
    319      -0.2783      2.00000
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    495       9.5018      0.00000
    496       9.5080      0.00000
    497       9.5138      0.00000
    498       9.5318      0.00000
    499       9.5412      0.00000
    500       9.5574      0.00000
    501       9.5668      0.00000
    502       9.5721      0.00000
    503       9.5872      0.00000
    504       9.6116      0.00000
    505       9.6210      0.00000
    506       9.6351      0.00000
    507       9.6500      0.00000
    508       9.6546      0.00000
    509       9.6623      0.00000
    510       9.6856      0.00000
    511       9.6923      0.00000
    512       9.7118      0.00000
    513       9.7167      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4394      2.00000
      2     -36.4392      2.00000
      3     -36.4391      2.00000
      4     -36.3212      2.00000
      5     -36.2929      2.00000
      6     -36.2297      2.00000
      7     -36.2248      2.00000
      8     -36.0027      2.00000
      9     -35.9736      2.00000
     10     -35.9201      2.00000
     11     -35.9036      2.00000
     12     -35.8307      2.00000
     13     -35.8229      2.00000
     14     -35.7898      2.00000
     15     -35.7868      2.00000
     16     -35.7867      2.00000
     17     -35.7449      2.00000
     18     -35.7414      2.00000
     19     -35.7193      2.00000
     20     -35.7159      2.00000
     21     -35.7159      2.00000
     22     -35.5893      2.00000
     23     -35.5866      2.00000
     24     -35.5866      2.00000
     25     -35.5588      2.00000
     26     -35.5560      2.00000
     27     -35.5560      2.00000
     28     -35.4823      2.00000
     29     -35.4795      2.00000
     30     -35.4795      2.00000
     31     -18.7360      2.00000
     32     -18.6571      2.00000
     33     -18.6012      2.00000
     34     -18.4285      2.00000
     35     -18.3790      2.00000
     36     -18.3655      2.00000
     37     -18.3259      2.00000
     38     -18.2985      2.00000
     39     -18.2577      2.00000
     40     -18.1571      2.00000
     41     -18.1288      2.00000
     42     -18.0821      2.00000
     43     -18.0679      2.00000
     44     -18.0452      2.00000
     45     -18.0350      2.00000
     46     -18.0113      2.00000
     47     -17.9487      2.00000
     48     -17.8874      2.00000
     49     -17.7952      2.00000
     50     -17.7809      2.00000
     51     -17.7252      2.00000
     52     -17.6175      2.00000
     53     -17.5832      2.00000
     54     -17.5822      2.00000
     55     -17.5693      2.00000
     56     -17.5360      2.00000
     57     -17.4982      2.00000
     58     -17.4657      2.00000
     59     -17.4544      2.00000
     60     -17.4432      2.00000
     61     -17.4357      2.00000
     62     -17.4259      2.00000
     63     -17.3858      2.00000
     64     -17.3023      2.00000
     65     -17.2893      2.00000
     66     -17.2778      2.00000
     67     -17.2665      2.00000
     68     -17.2601      2.00000
     69     -17.2477      2.00000
     70     -17.2240      2.00000
     71     -17.2134      2.00000
     72     -17.1875      2.00000
     73     -17.1791      2.00000
     74     -17.1488      2.00000
     75     -17.1369      2.00000
     76     -17.1161      2.00000
     77     -17.0918      2.00000
     78     -17.0802      2.00000
     79     -17.0758      2.00000
     80     -17.0652      2.00000
     81     -17.0488      2.00000
     82     -17.0404      2.00000
     83     -17.0315      2.00000
     84     -17.0242      2.00000
     85     -17.0195      2.00000
     86     -17.0008      2.00000
     87     -16.9932      2.00000
     88     -16.9897      2.00000
     89     -16.9698      2.00000
     90     -16.9605      2.00000
     91     -16.9557      2.00000
     92     -16.9393      2.00000
     93     -16.9341      2.00000
     94     -16.9264      2.00000
     95     -16.9103      2.00000
     96     -16.9001      2.00000
     97     -16.8868      2.00000
     98     -16.8846      2.00000
     99     -16.8676      2.00000
    100     -16.8552      2.00000
    101     -16.8453      2.00000
    102     -16.8379      2.00000
    103     -16.8357      2.00000
    104     -16.8207      2.00000
    105     -16.8164      2.00000
    106     -16.8075      2.00000
    107     -16.7977      2.00000
    108     -16.7924      2.00000
    109     -16.7853      2.00000
    110     -16.7783      2.00000
    111     -16.7643      2.00000
    112     -16.7571      2.00000
    113     -16.7459      2.00000
    114     -16.7402      2.00000
    115     -16.7307      2.00000
    116     -16.7189      2.00000
    117     -16.7128      2.00000
    118     -16.6988      2.00000
    119     -16.6836      2.00000
    120     -16.6712      2.00000
    121     -16.6658      2.00000
    122     -16.6469      2.00000
    123     -16.6337      2.00000
    124     -16.6297      2.00000
    125     -16.6211      2.00000
    126     -16.6164      2.00000
    127     -16.6018      2.00000
    128     -16.5925      2.00000
    129     -16.5901      2.00000
    130     -16.5780      2.00000
    131     -16.5358      2.00000
    132     -16.5148      2.00000
    133     -16.4862      2.00000
    134     -16.4779      2.00000
    135     -16.4503      2.00000
    136     -16.4431      2.00000
    137     -16.4128      2.00000
    138     -16.3850      2.00000
    139     -15.8289      2.00000
    140     -15.8089      2.00000
    141     -15.7514      2.00000
    142     -15.7232      2.00000
    143     -15.6942      2.00000
    144     -15.6590      2.00000
    145     -15.5399      2.00000
    146     -15.5182      2.00000
    147     -15.5032      2.00000
    148     -15.4659      2.00000
    149     -15.4428      2.00000
    150     -15.4336      2.00000
    151     -15.4161      2.00000
    152     -15.4076      2.00000
    153     -15.3913      2.00000
    154     -15.3579      2.00000
    155     -15.3507      2.00000
    156     -15.3321      2.00000
    157     -15.2868      2.00000
    158     -15.2587      2.00000
    159     -15.2552      2.00000
    160     -15.2459      2.00000
    161     -15.2361      2.00000
    162     -15.2304      2.00000
    163     -15.2231      2.00000
    164     -15.2163      2.00000
    165     -15.2029      2.00000
    166     -15.2012      2.00000
    167     -15.1768      2.00000
    168     -15.1504      2.00000
    169     -15.1385      2.00000
    170     -15.1203      2.00000
    171     -15.1158      2.00000
    172     -15.0932      2.00000
    173     -15.0844      2.00000
    174     -15.0739      2.00000
    175     -15.0480      2.00000
    176     -15.0385      2.00000
    177     -15.0258      2.00000
    178     -15.0171      2.00000
    179     -15.0005      2.00000
    180     -14.9777      2.00000
    181     -14.9621      2.00000
    182     -14.9545      2.00000
    183     -14.9355      2.00000
    184     -14.9262      2.00000
    185     -14.9111      2.00000
    186     -14.8953      2.00000
    187     -14.8899      2.00000
    188     -14.8814      2.00000
    189     -14.8662      2.00000
    190     -14.8326      2.00000
    191     -14.8091      2.00000
    192     -14.7979      2.00000
    193     -14.7719      2.00000
    194     -14.7013      2.00000
    195     -14.6142      2.00000
    196     -14.5628      2.00000
    197     -14.4936      2.00000
    198      -5.5066      2.00000
    199      -5.4099      2.00000
    200      -5.3532      2.00000
    201      -5.1499      2.00000
    202      -5.1278      2.00000
    203      -5.0474      2.00000
    204      -5.0299      2.00000
    205      -5.0168      2.00000
    206      -4.9905      2.00000
    207      -4.9262      2.00000
    208      -4.8425      2.00000
    209      -4.8342      2.00000
    210      -4.7898      2.00000
    211      -4.7408      2.00000
    212      -4.7176      2.00000
    213      -4.7042      2.00000
    214      -4.6440      2.00000
    215      -4.5785      2.00000
    216      -3.6523      2.00000
    217      -3.4653      2.00000
    218      -3.3687      2.00000
    219      -3.3057      2.00000
    220      -3.1954      2.00000
    221      -3.1763      2.00000
    222      -3.1653      2.00000
    223      -3.1389      2.00000
    224      -3.1280      2.00000
    225      -3.0695      2.00000
    226      -3.0452      2.00000
    227      -3.0279      2.00000
    228      -3.0175      2.00000
    229      -3.0042      2.00000
    230      -2.9881      2.00000
    231      -2.9608      2.00000
    232      -2.9403      2.00000
    233      -2.9062      2.00000
    234      -2.8954      2.00000
    235      -2.8350      2.00000
    236      -2.8160      2.00000
    237      -2.8026      2.00000
    238      -2.7889      2.00000
    239      -2.7750      2.00000
    240      -2.7638      2.00000
    241      -2.7514      2.00000
    242      -2.7318      2.00000
    243      -2.7278      2.00000
    244      -2.7174      2.00000
    245      -2.6883      2.00000
    246      -2.6664      2.00000
    247      -2.6339      2.00000
    248      -2.6317      2.00000
    249      -2.6217      2.00000
    250      -2.6066      2.00000
    251      -2.5904      2.00000
    252      -2.5521      2.00000
    253      -2.5340      2.00000
    254      -2.5222      2.00000
    255      -2.4846      2.00000
    256      -2.4705      2.00000
    257      -2.4439      2.00000
    258      -2.4317      2.00000
    259      -2.4107      2.00000
    260      -2.3788      2.00000
    261      -2.3706      2.00000
    262      -2.3612      2.00000
    263      -2.3185      2.00000
    264      -2.2999      2.00000
    265      -2.2582      2.00000
    266      -2.2414      2.00000
    267      -2.2250      2.00000
    268      -2.2128      2.00000
    269      -2.1788      2.00000
    270      -2.1519      2.00000
    271      -2.1224      2.00000
    272      -2.0673      2.00000
    273      -1.9558      2.00000
    274      -1.6501      2.00000
    275      -1.3375      2.00000
    276      -1.2668      2.00000
    277      -1.1890      2.00000
    278      -1.1285      2.00000
    279      -1.1156      2.00000
    280      -1.0556      2.00000
    281      -1.0083      2.00000
    282      -0.9608      2.00000
    283      -0.9128      2.00000
    284      -0.8961      2.00000
    285      -0.8425      2.00000
    286      -0.8389      2.00000
    287      -0.8134      2.00000
    288      -0.8019      2.00000
    289      -0.7999      2.00000
    290      -0.7762      2.00000
    291      -0.7640      2.00000
    292      -0.7357      2.00000
    293      -0.7221      2.00000
    294      -0.7024      2.00000
    295      -0.6874      2.00000
    296      -0.6741      2.00000
    297      -0.6552      2.00000
    298      -0.6275      2.00000
    299      -0.5991      2.00000
    300      -0.5933      2.00000
    301      -0.5801      2.00000
    302      -0.5490      2.00000
    303      -0.5353      2.00000
    304      -0.5222      2.00000
    305      -0.5002      2.00000
    306      -0.4795      2.00000
    307      -0.4380      2.00000
    308      -0.4265      2.00000
    309      -0.4226      2.00000
    310      -0.4120      2.00000
    311      -0.3869      2.00000
    312      -0.3764      2.00000
    313      -0.3631      2.00000
    314      -0.3524      2.00000
    315      -0.3412      2.00000
    316      -0.3291      2.00000
    317      -0.3127      2.00000
    318      -0.2973      2.00000
    319      -0.2882      2.00000
    320      -0.2772      2.00000
    321      -0.2609      2.00000
    322      -0.2464      2.00000
    323      -0.2336      2.00000
    324      -0.2191      2.00000
    325      -0.2026      2.00000
    326      -0.1885      2.00000
    327      -0.1739      2.00000
    328      -0.1657      2.00000
    329      -0.1615      2.00000
    330      -0.1261      2.00000
    331      -0.0987      2.00000
    332      -0.0588      2.00000
    333      -0.0419      2.00000
    334      -0.0357      2.00000
    335      -0.0291      2.00000
    336      -0.0100      2.00000
    337       0.0189      2.00000
    338       0.0224      2.00000
    339       0.0370      2.00000
    340       0.0724      2.00000
    341       0.1062      2.00000
    342       0.1236      2.00000
    343       0.1523      2.00000
    344       0.1642      2.00000
    345       0.1817      2.00000
    346       0.1958      2.00000
    347       0.2140      2.00000
    348       0.2320      2.00000
    349       0.2646      2.00000
    350       0.2945      2.00000
    351       0.3008      2.00000
    352       0.3394      2.00000
    353       0.3621      2.00000
    354       0.3818      2.00000
    355       0.4104      2.00000
    356       0.4350      2.00000
    357       0.4505      2.00000
    358       0.4847      2.00000
    359       0.5091      2.00000
    360       0.5197      2.00000
    361       0.5979      2.00000
    362       0.6061      2.00000
    363       0.6402      2.00000
    364       0.6644      2.00000
    365       0.6784      2.00000
    366       0.7383      2.00000
    367       0.7774      2.00000
    368       0.8411      2.00000
    369       0.8551      2.00000
    370       0.8850      2.00000
    371       0.8946      2.00000
    372       0.9426      2.00000
    373       0.9544      2.00000
    374       0.9837      2.00000
    375       1.0124      2.00000
    376       1.0430      2.00000
    377       1.0594      2.00000
    378       1.0724      2.00000
    379       1.0854      2.00000
    380       1.1251      2.00000
    381       1.1378      2.00000
    382       1.1515      2.00000
    383       1.1831      2.00000
    384       1.1870      2.00000
    385       1.2039      2.00000
    386       1.2143      2.00000
    387       1.2262      2.00000
    388       1.2395      2.00000
    389       1.2465      2.00000
    390       1.2773      2.00000
    391       1.2811      2.00000
    392       1.3033      2.00000
    393       1.3217      2.00000
    394       1.3424      2.00000
    395       1.3502      2.00000
    396       1.3528      2.00000
    397       1.3706      2.00000
    398       1.3849      2.00000
    399       1.4017      2.00000
    400       1.4222      2.00000
    401       1.4318      2.00000
    402       1.4345      2.00000
    403       1.4589      2.00000
    404       1.4667      2.00000
    405       1.4756      2.00000
    406       1.4898      2.00000
    407       1.5130      2.00000
    408       1.5304      2.00000
    409       1.5562      2.00000
    410       1.5674      2.00000
    411       1.5768      2.00000
    412       1.5785      2.00000
    413       1.6045      2.00000
    414       1.6217      2.00000
    415       1.6515      2.00000
    416       1.6683      2.00000
    417       1.6758      2.00000
    418       1.6994      2.00000
    419       1.7190      2.00000
    420       1.7405      2.00000
    421       1.7550      2.00000
    422       1.7772      2.00000
    423       1.7954      2.00000
    424       1.8387      2.00000
    425       1.8904      2.00000
    426       1.9217      2.00000
    427       1.9521      2.00000
    428       2.0020      2.00000
    429       6.2751      0.00000
    430       7.7081      0.00000
    431       7.8689      0.00000
    432       7.9156      0.00000
    433       7.9188      0.00000
    434       8.0480      0.00000
    435       8.1788      0.00000
    436       8.2411      0.00000
    437       8.2702      0.00000
    438       8.3197      0.00000
    439       8.3833      0.00000
    440       8.4091      0.00000
    441       8.4945      0.00000
    442       8.5118      0.00000
    443       8.5320      0.00000
    444       8.5743      0.00000
    445       8.6107      0.00000
    446       8.6280      0.00000
    447       8.6454      0.00000
    448       8.6586      0.00000
    449       8.6750      0.00000
    450       8.6908      0.00000
    451       8.7378      0.00000
    452       8.7911      0.00000
    453       8.7946      0.00000
    454       8.8219      0.00000
    455       8.8432      0.00000
    456       8.8647      0.00000
    457       8.8778      0.00000
    458       8.8994      0.00000
    459       8.9108      0.00000
    460       8.9235      0.00000
    461       8.9437      0.00000
    462       8.9579      0.00000
    463       8.9914      0.00000
    464       9.0104      0.00000
    465       9.0263      0.00000
    466       9.0472      0.00000
    467       9.0696      0.00000
    468       9.0900      0.00000
    469       9.1131      0.00000
    470       9.1253      0.00000
    471       9.1347      0.00000
    472       9.1529      0.00000
    473       9.1684      0.00000
    474       9.1791      0.00000
    475       9.2029      0.00000
    476       9.2219      0.00000
    477       9.2286      0.00000
    478       9.2404      0.00000
    479       9.2575      0.00000
    480       9.2844      0.00000
    481       9.2907      0.00000
    482       9.3042      0.00000
    483       9.3095      0.00000
    484       9.3235      0.00000
    485       9.3516      0.00000
    486       9.3618      0.00000
    487       9.3742      0.00000
    488       9.3843      0.00000
    489       9.3992      0.00000
    490       9.4213      0.00000
    491       9.4310      0.00000
    492       9.4370      0.00000
    493       9.4720      0.00000
    494       9.4852      0.00000
    495       9.5018      0.00000
    496       9.5081      0.00000
    497       9.5138      0.00000
    498       9.5318      0.00000
    499       9.5412      0.00000
    500       9.5575      0.00000
    501       9.5668      0.00000
    502       9.5721      0.00000
    503       9.5873      0.00000
    504       9.6115      0.00000
    505       9.6208      0.00000
    506       9.6350      0.00000
    507       9.6499      0.00000
    508       9.6546      0.00000
    509       9.6621      0.00000
    510       9.6858      0.00000
    511       9.6918      0.00000
    512       9.7112      0.00000
    513       9.7222      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
 12.340 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.320  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.519   0.026   0.020  10.241  -0.034  -0.026
 -0.065   0.083   0.026  -8.597  -0.053  -0.034  10.346   0.071
 -0.043   0.054   0.020  -0.053  -8.549  -0.026   0.071  10.282
 -0.029   0.037  10.241  -0.034  -0.026 -12.160   0.046   0.035
  0.082  -0.105  -0.034  10.346   0.071   0.046 -12.301  -0.095
  0.054  -0.069  -0.026   0.071  10.282   0.035  -0.095 -12.215
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.086   0.248   0.164  -0.037   0.109   0.072
  0.522   0.137  -0.081   0.232   0.153  -0.020   0.060   0.040
 -0.086  -0.081   2.211  -0.037  -0.043   0.262  -0.036  -0.030
  0.248   0.232  -0.037   2.378   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16660.13617-16660.14241-15263.51781     0.00174     0.00034     0.00069
  Hartree  5661.81153  5661.80246  6417.38271    -0.00266    -0.00015     0.00106
  E(xc)   -4016.84618 -4016.84635 -4011.91715    -0.00013    -0.00000     0.00001
  Local   -2131.84109 -2131.82785 -4223.78523    -0.00112    -0.00015    -0.00175
  n-local -2152.54905 -2152.54809 -2169.39946     0.00176     0.00008    -0.00013
  augment  1156.22713  1156.22920  1158.79713     0.00097     0.00000     0.00000
  Kinetic 14971.78307 14971.78147 14922.31220    -0.00101    -0.00008    -0.00004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -51.57096   -51.57175   -50.14781    -0.00044     0.00005    -0.00017
  in kB     -50.42985   -50.43063   -49.03819    -0.00043     0.00005    -0.00016
  external pressure =      -49.97 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 0.430E+01 0.107E+03   -.111E+03 0.507E+01 -.134E+03   0.175E+02 -.936E+01 0.267E+02   0.164E-03 0.739E-04 0.255E-03
   0.955E+02 0.865E+01 0.761E+02   -.114E+03 0.262E+00 -.104E+03   0.181E+02 -.892E+01 0.276E+02   -.983E-04 0.130E-03 0.981E-03
   0.131E+03 0.128E+02 0.124E+03   -.148E+03 -.271E+01 -.149E+03   0.176E+02 -.100E+02 0.253E+02   0.211E-03 -.613E-03 -.105E-03
   -.871E+02 0.176E+01 -.121E+03   0.103E+03 -.127E+02 0.148E+03   -.160E+02 0.109E+02 -.267E+02   -.185E-03 0.827E-04 0.191E-03
   -.150E+03 -.144E+02 -.762E+02   0.168E+03 0.465E+01 0.104E+03   -.181E+02 0.980E+01 -.277E+02   -.852E-03 -.190E-03 -.986E-05
   -.874E+02 -.156E+01 -.901E+02   0.104E+03 -.886E+01 0.118E+03   -.165E+02 0.104E+02 -.277E+02   -.206E-03 -.230E-03 -.705E-04
   -.504E+02 0.788E+02 0.107E+03   0.511E+02 -.986E+02 -.134E+03   -.640E+00 0.198E+02 0.267E+02   -.147E-03 0.104E-03 0.254E-03
   -.552E+02 0.783E+02 0.761E+02   0.565E+02 -.985E+02 -.104E+03   -.132E+01 0.201E+02 0.276E+02   -.646E-04 -.151E-03 0.980E-03
   -.764E+02 0.107E+03 0.124E+03   0.764E+02 -.127E+03 -.149E+03   -.805E-01 0.202E+02 0.253E+02   0.423E-03 0.488E-03 -.107E-03
   0.420E+02 -.763E+02 -.121E+03   -.405E+02 0.956E+02 0.148E+03   -.149E+01 -.193E+02 -.267E+02   0.205E-04 -.202E-03 0.191E-03
   0.874E+02 -.123E+03 -.762E+02   -.880E+02 0.143E+03 0.104E+03   0.542E+00 -.205E+02 -.277E+02   0.590E-03 -.644E-03 -.840E-05
   0.450E+02 -.749E+02 -.901E+02   -.443E+02 0.944E+02 0.118E+03   -.768E+00 -.195E+02 -.277E+02   0.302E-03 -.633E-04 -.696E-04
   -.430E+02 -.831E+02 0.107E+03   0.598E+02 0.935E+02 -.134E+03   -.169E+02 -.105E+02 0.267E+02   -.174E-04 -.178E-03 0.255E-03
   -.402E+02 -.870E+02 0.761E+02   0.570E+02 0.982E+02 -.104E+03   -.168E+02 -.112E+02 0.276E+02   0.164E-03 0.205E-04 0.980E-03
   -.543E+02 -.120E+03 0.124E+03   0.717E+02 0.130E+03 -.149E+03   -.175E+02 -.102E+02 0.253E+02   -.634E-03 0.125E-03 -.106E-03
   0.451E+02 0.746E+02 -.121E+03   -.625E+02 -.829E+02 0.148E+03   0.175E+02 0.837E+01 -.267E+02   0.165E-03 0.119E-03 0.191E-03
   0.625E+02 0.137E+03 -.762E+02   -.799E+02 -.148E+03 0.104E+03   0.175E+02 0.107E+02 -.277E+02   0.261E-03 0.834E-03 -.995E-05
   0.423E+02 0.764E+02 -.901E+02   -.596E+02 -.855E+02 0.118E+03   0.173E+02 0.908E+01 -.277E+02   -.955E-04 0.293E-03 -.693E-04
   -.938E+02 -.582E+01 0.916E+02   0.112E+03 -.331E+01 -.119E+03   -.177E+02 0.911E+01 0.272E+02   -.132E-03 -.282E-03 -.919E-04
   -.148E+03 -.147E+02 0.648E+02   0.167E+03 0.606E+01 -.920E+02   -.191E+02 0.867E+01 0.272E+02   -.753E-03 -.128E-03 0.270E-03
   -.932E+02 -.235E+01 0.125E+03   0.110E+03 -.728E+01 -.151E+03   -.172E+02 0.963E+01 0.264E+02   -.181E-03 -.100E-04 -.243E-03
   0.873E+02 0.104E+00 -.106E+03   -.104E+03 0.106E+02 0.133E+03   0.163E+02 -.107E+02 -.271E+02   0.188E-03 0.986E-05 -.383E-03
   0.115E+03 0.677E+01 -.126E+03   -.132E+03 0.433E+01 0.152E+03   0.165E+02 -.111E+02 -.259E+02   0.125E-03 -.545E-03 0.447E-03
   0.909E+02 0.531E+01 -.736E+02   -.108E+03 0.489E+01 0.102E+03   0.169E+02 -.102E+02 -.282E+02   -.716E-04 0.121E-03 -.122E-02
   0.520E+02 -.784E+02 0.916E+02   -.529E+02 0.983E+02 -.119E+03   0.981E+00 -.199E+02 0.272E+02   0.310E-03 0.265E-04 -.911E-04
   0.865E+02 -.120E+03 0.648E+02   -.885E+02 0.141E+03 -.920E+02   0.203E+01 -.208E+02 0.272E+02   0.485E-03 -.589E-03 0.267E-03
   0.486E+02 -.796E+02 0.125E+03   -.489E+02 0.992E+02 -.151E+03   0.257E+00 -.197E+02 0.264E+02   0.995E-04 -.152E-03 -.243E-03
   -.437E+02 0.755E+02 -.106E+03   0.426E+02 -.950E+02 0.133E+03   0.108E+01 0.194E+02 -.271E+02   -.103E-03 0.158E-03 -.384E-03
   -.636E+02 0.966E+02 -.126E+03   0.622E+02 -.116E+03 0.152E+03   0.135E+01 0.199E+02 -.259E+02   0.407E-03 0.379E-03 0.449E-03
   -.501E+02 0.761E+02 -.736E+02   0.497E+02 -.959E+02 0.102E+03   0.362E+00 0.198E+02 -.282E+02   -.707E-04 -.123E-03 -.122E-02
   0.419E+02 0.842E+02 0.916E+02   -.587E+02 -.950E+02 -.119E+03   0.168E+02 0.108E+02 0.272E+02   -.177E-03 0.255E-03 -.915E-04
   0.610E+02 0.135E+03 0.648E+02   -.780E+02 -.147E+03 -.920E+02   0.170E+02 0.122E+02 0.272E+02   0.268E-03 0.718E-03 0.269E-03
   0.446E+02 0.819E+02 0.125E+03   -.615E+02 -.919E+02 -.151E+03   0.169E+02 0.101E+02 0.264E+02   0.818E-04 0.163E-03 -.244E-03
   -.436E+02 -.756E+02 -.106E+03   0.609E+02 0.844E+02 0.133E+03   -.174E+02 -.879E+01 -.271E+02   -.854E-04 -.168E-03 -.384E-03
   -.519E+02 -.103E+03 -.126E+03   0.697E+02 0.112E+03 0.152E+03   -.179E+02 -.876E+01 -.259E+02   -.532E-03 0.166E-03 0.449E-03
   -.409E+02 -.814E+02 -.736E+02   0.582E+02 0.910E+02 0.102E+03   -.173E+02 -.957E+01 -.282E+02   0.143E-03 0.858E-06 -.122E-02
   -.637E+02 -.243E+02 0.116E+01   0.894E+02 0.435E+02 -.110E+01   -.258E+02 -.191E+02 -.640E-01   0.167E-03 0.179E-03 0.151E-05
   -.657E+02 -.216E+02 -.289E+02   0.916E+02 0.405E+02 0.286E+02   -.259E+02 -.189E+02 0.325E+00   -.146E-03 -.583E-04 0.135E-02
   -.666E+02 -.189E+02 0.291E+02   0.925E+02 0.377E+02 -.287E+02   -.260E+02 -.187E+02 -.400E+00   -.791E-04 -.215E-03 -.137E-02
   0.639E+02 0.244E+02 -.153E+02   -.897E+02 -.435E+02 0.153E+02   0.258E+02 0.191E+02 -.169E-01   0.435E-04 0.496E-04 0.212E-03
   0.548E+02 0.159E+02 -.321E+01   -.781E+02 -.377E+02 0.325E+01   0.234E+02 0.220E+02 -.318E-01   0.147E-02 0.348E-04 0.114E-03
   0.634E+02 0.236E+02 0.171E+02   -.891E+02 -.427E+02 -.169E+02   0.257E+02 0.191E+02 -.162E+00   0.190E-04 0.107E-03 -.205E-03
   0.529E+02 -.430E+02 0.117E+01   -.824E+02 0.557E+02 -.110E+01   0.295E+02 -.127E+02 -.639E-01   -.239E-03 0.563E-04 0.176E-05
   0.516E+02 -.461E+02 -.289E+02   -.808E+02 0.591E+02 0.286E+02   0.293E+02 -.130E+02 0.325E+00   0.124E-03 -.966E-04 0.136E-02
   0.497E+02 -.482E+02 0.291E+02   -.789E+02 0.613E+02 -.287E+02   0.292E+02 -.131E+02 -.401E+00   0.226E-03 0.397E-04 -.138E-02
   -.530E+02 0.432E+02 -.153E+02   0.825E+02 -.559E+02 0.153E+02   -.294E+02 0.128E+02 -.168E-01   -.642E-04 0.127E-04 0.212E-03
   -.411E+02 0.395E+02 -.321E+01   0.717E+02 -.488E+02 0.325E+01   -.308E+02 0.924E+01 -.319E-01   -.761E-03 0.125E-02 0.114E-03
   -.522E+02 0.431E+02 0.171E+02   0.815E+02 -.558E+02 -.169E+02   -.294E+02 0.127E+02 -.162E+00   -.102E-03 -.370E-04 -.206E-03
   0.108E+02 0.673E+02 0.116E+01   -.707E+01 -.992E+02 -.110E+01   -.370E+01 0.319E+02 -.640E-01   0.710E-04 -.235E-03 0.145E-05
   0.142E+02 0.677E+02 -.289E+02   -.107E+02 -.996E+02 0.286E+02   -.340E+01 0.319E+02 0.325E+00   0.218E-04 0.157E-03 0.136E-02
   0.169E+02 0.671E+02 0.291E+02   -.136E+02 -.989E+02 -.287E+02   -.323E+01 0.319E+02 -.401E+00   -.147E-03 0.177E-03 -.138E-02
   -.109E+02 -.675E+02 -.153E+02   0.719E+01 0.994E+02 0.153E+02   0.367E+01 -.319E+02 -.170E-01   0.203E-04 -.621E-04 0.213E-03
   -.137E+02 -.554E+02 -.321E+01   0.639E+01 0.865E+02 0.325E+01   0.737E+01 -.313E+02 -.317E-01   -.701E-03 -.128E-02 0.116E-03
   -.112E+02 -.667E+02 0.171E+02   0.755E+01 0.985E+02 -.169E+02   0.369E+01 -.318E+02 -.162E+00   0.832E-04 -.703E-04 -.206E-03
   -.855E+02 0.127E+02 0.385E+01   0.114E+03 0.213E+01 -.456E+01   -.285E+02 -.148E+02 0.712E+00   -.207E-03 0.141E-03 -.455E-04
   -.883E+02 0.164E+02 -.218E+02   0.117E+03 -.157E+01 0.206E+02   -.286E+02 -.148E+02 0.124E+01   -.287E-03 -.203E-03 0.144E-02
   -.900E+02 0.187E+02 0.265E+02   0.119E+03 -.402E+01 -.266E+02   -.288E+02 -.146E+02 0.101E+00   -.500E-03 -.982E-04 -.148E-02
   0.858E+02 -.130E+02 -.123E+02   -.114E+03 -.174E+01 0.113E+02   0.285E+02 0.147E+02 0.102E+01   0.172E-03 -.174E-03 0.118E-05
   0.700E+02 0.392E+01 -.121E+01   -.958E+02 -.205E+02 0.640E+00   0.258E+02 0.167E+02 0.578E+00   -.664E-04 0.453E-03 0.170E-03
   0.854E+02 -.124E+02 0.203E+02   -.114E+03 -.228E+01 -.208E+02   0.285E+02 0.147E+02 0.429E+00   0.236E-03 -.289E-03 -.841E-04
   0.318E+02 -.804E+02 0.385E+01   -.588E+02 0.976E+02 -.456E+01   0.271E+02 -.173E+02 0.712E+00   -.192E-04 -.249E-03 -.453E-04
   0.300E+02 -.847E+02 -.218E+02   -.571E+02 0.102E+03 0.206E+02   0.271E+02 -.174E+02 0.124E+01   0.316E-03 -.146E-03 0.144E-02
   0.288E+02 -.872E+02 0.265E+02   -.559E+02 0.105E+03 -.266E+02   0.271E+02 -.176E+02 0.101E+00   0.332E-03 -.384E-03 -.148E-02
   -.316E+02 0.808E+02 -.123E+02   0.587E+02 -.981E+02 0.113E+02   -.270E+02 0.173E+02 0.102E+01   0.637E-04 0.237E-03 0.128E-05
   -.384E+02 0.587E+02 -.121E+01   0.657E+02 -.727E+02 0.640E+00   -.274E+02 0.140E+02 0.578E+00   -.361E-03 -.283E-03 0.170E-03
   -.319E+02 0.802E+02 0.203E+02   0.589E+02 -.974E+02 -.208E+02   -.270E+02 0.173E+02 0.429E+00   0.131E-03 0.350E-03 -.846E-04
   0.537E+02 0.677E+02 0.385E+01   -.551E+02 -.998E+02 -.456E+01   0.141E+01 0.321E+02 0.712E+00   0.226E-03 0.109E-03 -.454E-04
   0.583E+02 0.683E+02 -.218E+02   -.598E+02 -.101E+03 0.206E+02   0.151E+01 0.322E+02 0.124E+01   -.303E-04 0.350E-03 0.144E-02
   0.611E+02 0.686E+02 0.265E+02   -.628E+02 -.101E+03 -.266E+02   0.172E+01 0.323E+02 0.101E+00   0.167E-03 0.484E-03 -.148E-02
   -.542E+02 -.678E+02 -.123E+02   0.556E+02 0.999E+02 0.113E+02   -.149E+01 -.321E+02 0.102E+01   -.237E-03 -.623E-04 0.798E-06
   -.316E+02 -.626E+02 -.121E+01   0.301E+02 0.932E+02 0.641E+00   0.155E+01 -.307E+02 0.578E+00   0.427E-03 -.167E-03 0.170E-03
   -.535E+02 -.677E+02 0.203E+02   0.549E+02 0.997E+02 -.208E+02   -.150E+01 -.320E+02 0.429E+00   -.368E-03 -.608E-04 -.846E-04
   -.699E-04 -.388E-03 0.297E+02   0.375E-04 0.423E-03 -.626E+02   0.270E-04 -.336E-04 0.329E+02   0.134E-06 -.460E-06 -.316E-04
   0.150E-03 -.192E-03 0.101E+03   -.237E-03 0.275E-03 -.134E+03   0.897E-04 -.845E-04 0.330E+02   -.168E-06 0.119E-06 -.150E-02
   0.438E-03 0.607E-03 0.107E+02   -.462E-03 -.628E-03 -.437E+02   0.269E-04 0.188E-04 0.330E+02   0.180E-06 -.551E-06 0.823E-05
   -.342E-03 -.279E-03 -.378E+02   0.271E-03 0.224E-03 0.438E+01   0.778E-04 0.578E-04 0.333E+02   -.358E-06 -.150E-05 0.115E-02
   0.522E-03 0.404E-03 0.485E+02   -.511E-03 -.400E-03 -.812E+02   -.113E-04 -.715E-05 0.327E+02   -.197E-06 -.388E-06 0.401E-04
   0.108E+03 0.482E+02 0.575E+01   -.106E+03 -.490E+02 -.568E+01   -.197E+01 0.761E+00 -.720E-01   -.253E-04 0.201E-03 -.790E-04
   0.113E+03 0.579E+02 -.719E+02   -.111E+03 -.587E+02 0.712E+02   -.180E+01 0.797E+00 0.665E+00   -.151E-03 0.179E-03 0.216E-02
   0.121E+03 0.651E+02 0.892E+02   -.119E+03 -.661E+02 -.884E+02   -.170E+01 0.101E+01 -.807E+00   -.272E-03 0.373E-03 -.217E-02
   -.108E+03 -.486E+02 -.292E+02   0.106E+03 0.494E+02 0.288E+02   0.199E+01 -.737E+00 0.390E+00   -.137E-03 -.464E-04 0.249E-04
   -.154E+03 -.179E+03 -.125E+02   0.151E+03 0.177E+03 0.125E+02   0.320E+01 0.212E+01 0.266E-01   -.134E-02 -.178E-03 0.184E-03
   -.108E+03 -.481E+02 0.409E+02   0.106E+03 0.489E+02 -.404E+02   0.199E+01 -.757E+00 -.527E+00   -.375E-04 0.896E-04 -.209E-03
   -.956E+02 0.692E+02 0.575E+01   0.953E+02 -.671E+02 -.568E+01   0.327E+00 -.209E+01 -.720E-01   -.162E-03 -.124E-03 -.796E-04
   -.107E+03 0.689E+02 -.719E+02   0.106E+03 -.669E+02 0.712E+02   0.210E+00 -.196E+01 0.665E+00   -.798E-04 -.219E-03 0.216E-02
   -.117E+03 0.721E+02 0.892E+02   0.117E+03 -.702E+02 -.884E+02   -.268E-01 -.198E+01 -.807E+00   -.188E-03 -.418E-03 -.217E-02
   0.960E+02 -.691E+02 -.292E+02   -.957E+02 0.670E+02 0.288E+02   -.354E+00 0.209E+01 0.390E+00   0.109E-03 -.962E-04 0.244E-04
   0.232E+03 -.442E+02 -.125E+02   -.228E+03 0.425E+02 0.125E+02   -.344E+01 0.171E+01 0.266E-01   0.823E-03 -.108E-02 0.184E-03
   0.955E+02 -.691E+02 0.409E+02   -.951E+02 0.671E+02 -.404E+02   -.340E+00 0.210E+01 -.527E+00   -.586E-04 -.784E-04 -.209E-03
   -.121E+02 -.117E+03 0.575E+01   0.104E+02 0.116E+03 -.568E+01   0.164E+01 0.133E+01 -.719E-01   0.187E-03 -.796E-04 -.801E-04
   -.633E+01 -.127E+03 -.719E+02   0.472E+01 0.126E+03 0.712E+02   0.159E+01 0.116E+01 0.665E+00   0.232E-03 0.405E-04 0.216E-02
   -.406E+01 -.137E+03 0.892E+02   0.232E+01 0.136E+03 -.884E+02   0.173E+01 0.966E+00 -.807E+00   0.456E-03 0.440E-04 -.217E-02
   0.118E+02 0.118E+03 -.292E+02   -.102E+02 -.116E+03 0.288E+02   -.163E+01 -.135E+01 0.390E+00   0.280E-04 0.142E-03 0.247E-04
   -.776E+02 0.223E+03 -.125E+02   0.774E+02 -.219E+03 0.125E+02   0.238E+00 -.383E+01 0.265E-01   0.512E-03 0.125E-02 0.187E-03
   0.121E+02 0.117E+03 0.409E+02   -.105E+02 -.116E+03 -.404E+02   -.165E+01 -.135E+01 -.527E+00   0.961E-04 -.122E-04 -.209E-03
   0.341E-03 0.774E-03 -.106E+03   -.308E-03 -.753E-03 0.106E+03   -.167E-04 -.259E-04 0.613E+00   -.843E-06 -.220E-06 0.105E-02
   0.145E-03 -.258E-03 -.283E+01   -.160E-03 0.265E-03 0.390E+01   0.387E-05 -.213E-05 -.108E+01   0.104E-05 0.349E-05 -.100E-02
   0.114E-02 0.411E-03 -.323E+02   -.112E-02 -.438E-03 0.327E+02   -.202E-04 0.110E-04 -.397E+00   -.257E-06 0.120E-05 0.248E-03
   -.131E-02 0.125E-03 0.288E+01   0.129E-02 -.111E-03 -.389E+01   0.192E-04 -.154E-04 0.978E+00   0.815E-06 -.143E-05 0.797E-03
   -.123E-02 -.236E-03 0.927E+02   0.119E-02 0.240E-03 -.916E+02   0.385E-04 -.570E-05 -.104E+01   0.336E-05 0.209E-06 -.521E-03
   -.169E-02 0.383E-03 0.714E+02   0.167E-02 -.316E-03 -.713E+02   0.197E-04 -.472E-04 -.969E-01   0.753E-06 0.439E-07 0.529E-03
   -.805E-03 -.292E-03 -.705E+02   0.838E-03 0.333E-03 0.704E+02   -.207E-04 -.267E-04 0.143E+00   0.317E-06 -.344E-06 -.606E-03
   -.164E-05 0.829E-04 -.986E+02   0.805E-05 -.567E-04 0.977E+02   -.350E-05 -.131E-04 0.916E+00   0.328E-05 0.716E-07 0.105E-02
   -.110E-02 -.412E-03 -.538E-01   0.106E-02 0.406E-03 0.108E+01   0.319E-04 0.116E-04 -.995E+00   0.106E-05 0.119E-06 -.132E-02
   0.168E-02 -.444E-04 0.348E+02   -.161E-02 0.502E-05 -.353E+02   -.544E-04 0.303E-04 0.441E+00   0.164E-05 0.100E-05 -.567E-03
   0.428E-03 -.260E-03 -.290E+01   -.420E-03 0.267E-03 0.197E+01   -.689E-05 -.888E-05 0.958E+00   0.435E-06 0.494E-05 0.114E-02
   0.124E-02 -.726E-03 0.107E+03   -.123E-02 0.655E-03 -.107E+03   -.105E-04 0.508E-04 -.601E+00   -.733E-06 -.305E-06 -.827E-03
   0.956E+01 0.408E+02 0.191E+01   -.106E+02 -.401E+02 -.178E+01   0.985E+00 -.658E+00 -.127E+00   0.427E-04 0.110E-03 -.242E-04
   0.139E+02 0.437E+02 -.226E+02   -.148E+02 -.429E+02 0.222E+02   0.901E+00 -.804E+00 0.351E+00   0.127E-03 -.106E-03 0.103E-02
   0.154E+02 0.450E+02 0.250E+02   -.163E+02 -.442E+02 -.243E+02   0.881E+00 -.856E+00 -.704E+00   0.749E-04 -.588E-04 -.104E-02
   -.963E+01 -.414E+02 -.125E+02   0.106E+02 0.407E+02 0.123E+02   -.101E+01 0.746E+00 0.185E+00   0.374E-04 -.239E-03 0.124E-03
   -.385E+02 -.344E+02 -.235E+01   0.407E+02 0.336E+02 0.256E+01   -.219E+01 0.832E+00 -.218E+00   -.309E-03 0.617E-04 0.142E-03
   -.984E+01 -.410E+02 0.168E+02   0.109E+02 0.403E+02 -.164E+02   -.103E+01 0.765E+00 -.437E+00   0.697E-04 -.269E-03 -.159E-03
   -.401E+02 -.121E+02 0.190E+01   0.400E+02 0.109E+02 -.178E+01   0.769E-01 0.118E+01 -.127E+00   -.118E-03 -.177E-04 -.242E-04
   -.448E+02 -.985E+01 -.226E+02   0.446E+02 0.861E+01 0.222E+02   0.246E+00 0.118E+01 0.351E+00   0.267E-04 0.163E-03 0.103E-02
   -.467E+02 -.915E+01 0.250E+02   0.464E+02 0.794E+01 -.243E+02   0.301E+00 0.119E+01 -.705E+00   0.116E-04 0.938E-04 -.104E-02
   0.407E+02 0.124E+02 -.125E+02   -.406E+02 -.111E+02 0.123E+02   -.144E+00 -.124E+01 0.185E+00   0.188E-03 0.153E-03 0.125E-03
   0.490E+02 -.162E+02 -.235E+01   -.494E+02 0.184E+02 0.256E+01   0.374E+00 -.231E+01 -.218E+00   0.102E-03 -.300E-03 0.141E-03
   0.404E+02 0.120E+02 0.168E+02   -.403E+02 -.107E+02 -.164E+02   -.147E+00 -.127E+01 -.437E+00   0.198E-03 0.195E-03 -.159E-03
   0.306E+02 -.287E+02 0.191E+01   -.295E+02 0.292E+02 -.178E+01   -.106E+01 -.524E+00 -.127E+00   0.736E-04 -.916E-04 -.242E-04
   0.309E+02 -.338E+02 -.226E+02   -.297E+02 0.343E+02 0.222E+02   -.115E+01 -.378E+00 0.351E+00   -.153E-03 -.561E-04 0.103E-02
   0.313E+02 -.359E+02 0.250E+02   -.301E+02 0.363E+02 -.243E+02   -.118E+01 -.335E+00 -.704E+00   -.867E-04 -.352E-04 -.104E-02
   -.311E+02 0.290E+02 -.125E+02   0.299E+02 -.296E+02 0.123E+02   0.115E+01 0.498E+00 0.185E+00   -.226E-03 0.872E-04 0.124E-03
   -.105E+02 0.505E+02 -.235E+01   0.877E+01 -.520E+02 0.256E+01   0.181E+01 0.148E+01 -.218E+00   0.209E-03 0.239E-03 0.141E-03
   -.306E+02 0.290E+02 0.168E+02   0.295E+02 -.296E+02 -.164E+02   0.118E+01 0.508E+00 -.437E+00   -.267E-03 0.740E-04 -.159E-03
   -.158E-04 0.757E-04 -.785E+02   0.124E-04 -.757E-04 0.865E+02   0.101E-05 -.427E-06 -.789E+01   0.210E-07 -.844E-07 0.913E-04
   -.458E-04 -.145E-03 -.951E+02   0.645E-04 0.161E-03 0.103E+03   -.182E-04 -.172E-04 -.787E+01   -.324E-07 -.396E-06 0.119E-03
   0.702E-04 0.710E-04 -.730E+02   -.752E-04 -.744E-04 0.808E+02   0.660E-05 0.258E-05 -.783E+01   -.210E-07 -.640E-07 -.978E-05
   -.345E-04 -.328E-04 -.760E+02   0.491E-04 0.323E-04 0.839E+02   -.144E-04 0.226E-05 -.786E+01   0.510E-07 -.682E-07 -.222E-04
   -.804E-04 0.730E-04 -.672E+02   0.978E-04 -.834E-04 0.751E+02   -.217E-04 0.145E-04 -.785E+01   -.918E-08 -.457E-07 -.107E-03
 -----------------------------------------------------------------------------------------------
   0.340E-03 -.145E-04 -.124E+03   -.814E-12 -.269E-12 0.568E-13   -.275E-03 -.341E-04 0.124E+03   -.236E-05 0.108E-04 -.894E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83960      0.68154      0.42327         0.016976      0.008485      0.027560
      2.83070      0.66793      7.35668         0.017486     -0.006371      0.022731
      2.88190      0.70460     14.22602         0.114488      0.000580      0.106772
      1.86325      7.53454      6.38770        -0.028121     -0.005164     -0.049503
      2.08009      7.58612     13.26846        -0.026495      0.042695      0.037205
      1.87659      7.55346     20.20000         0.006381     -0.017563     -0.021564
      7.54213      2.11839      0.42328        -0.015802      0.010307      0.027384
      7.55838      2.11749      7.35669        -0.003202      0.018182      0.022478
      7.50101      2.14350     14.22602        -0.057754      0.098899      0.106821
     -2.68065      6.11876      6.38771         0.018536     -0.021756     -0.049491
     -2.83375      6.28077     13.26847        -0.023733     -0.044309      0.037155
     -2.70372      6.12085     20.20000         0.012013      0.014399     -0.021482
      3.94651      5.47248      0.42327        -0.001128     -0.018911      0.027537
      3.93916      5.48699      7.35669        -0.014115     -0.011853      0.022459
      3.94532      5.42431     14.22602        -0.056725     -0.099435      0.106725
      0.81740      2.89151      6.38770         0.009523      0.026888     -0.049373
      0.75365      2.67793     13.26847         0.050277      0.001677      0.037053
      0.82713      2.87049     20.20000        -0.018489      0.003201     -0.021416
      1.94142      7.59852      3.88489         0.010460     -0.016862      0.014655
      2.13192      7.62510     10.81366        -0.039525      0.035502     -0.040959
      1.93154      7.58180     17.69522        -0.029533     -0.005345      0.048996
      2.90487      0.72677      2.92735         0.022436      0.002399     -0.037812
      2.93865      0.74053      9.86203         0.106140     -0.004106     -0.092005
      2.90260      0.70923     16.73365         0.019942     -0.006192     -0.044629
     -2.77516      6.15448      3.88489         0.009373      0.017496      0.014686
     -2.89343      6.30616     10.81367        -0.010962     -0.052042     -0.040977
     -2.75574      6.15427     17.69523         0.019384     -0.022782      0.048850
      7.47032      2.15231      2.92735        -0.013249      0.018185     -0.037841
      7.44152      2.17469      9.86203        -0.049489      0.093846     -0.091840
      7.48666      2.15911     16.73366        -0.004616      0.020326     -0.044600
      0.83372      2.79182      3.88489        -0.019805     -0.000623      0.014708
      0.76150      2.61355     10.81366         0.050549      0.016563     -0.040891
      0.82419      2.80874     17.69523         0.010064      0.028187      0.048848
      3.95304      5.39333      2.92735        -0.009124     -0.020564     -0.037813
      3.94806      5.35720      9.86203        -0.056499     -0.089788     -0.091820
      3.93898      5.40408     16.73365        -0.015307     -0.014175     -0.044611
     -0.84664      4.02631      1.67278         0.020000      0.025780      0.000498
     -0.84166      4.02847      8.61014        -0.042187     -0.006078      0.025892
     -0.84289      4.03203     15.46695        -0.054123     -0.015290     -0.030949
      5.62096      4.24729      5.14238         0.011457      0.007096      0.003947
      5.61569      4.27706     12.03880         0.025452      0.135495      0.007545
      5.62047      4.24704     18.93849         0.009901      0.007425      0.001344
      1.71251      5.52604      1.67278        -0.032122      0.004340      0.000501
      1.70815      5.52927      8.61014         0.026362     -0.033512      0.025899
      1.70567      5.52642     15.46694         0.040266     -0.039211     -0.030955
      3.06342      2.74426      5.14237        -0.011691      0.006314      0.003952
      3.04027      2.72480     12.03880        -0.130211     -0.045636      0.007530
      3.06388      2.74396     18.93849        -0.011427      0.004904      0.001345
     -0.86588      6.99247      1.67278         0.012320     -0.030061      0.000498
     -0.86650      6.98707      8.61014         0.015794      0.039831      0.025930
     -0.86279      6.98635     15.46695         0.013797      0.054567     -0.030946
      5.64386      1.28087      5.14238         0.000381     -0.013352      0.003940
      5.67228      1.27055     12.03880         0.104604     -0.089727      0.007561
      5.64389      1.28142     18.93849         0.001500     -0.012507      0.001357
      5.02778      1.03018      1.62951        -0.038095     -0.002189      0.001227
      5.03805      1.02147      8.54038         0.009555      0.011119     -0.002928
      5.04772      1.01948     15.45735        -0.027899      0.000572     -0.004886
     -0.25286      7.24454      5.08280         0.024003     -0.011392      0.010715
     -0.07791      7.20135     12.00431         0.008943      0.086924      0.006782
     -0.25169      7.24447     18.90846         0.037924     -0.012717     -0.006053
      6.14610      3.83909      1.62951         0.021269     -0.032111      0.001236
      6.14851      3.85234      8.54038        -0.014515      0.002787     -0.002987
      6.14540      3.86171     15.45735         0.013419     -0.024429     -0.004882
     -1.37144      4.43116      5.08279        -0.002306      0.026606      0.010728
     -1.42152      4.60428     12.00431        -0.079654     -0.035786      0.006763
     -1.37197      4.43221     18.90846        -0.008209      0.039391     -0.006052
      3.15436      3.40313      1.62951         0.017157      0.034158      0.001234
      3.14168      3.39860      8.54038         0.004856     -0.014024     -0.002982
      3.13513      3.39122     15.45735         0.014436      0.023735     -0.004889
      1.62430      4.86913      5.08279        -0.021872     -0.015210      0.010729
      1.49942      4.73921     12.00431         0.070788     -0.051144      0.006759
      1.62365      4.86815     18.90846        -0.029977     -0.026363     -0.006062
      0.00000     -0.00000      1.89966        -0.000006      0.000002     -0.007218
     -4.77608      8.27241     15.77787         0.000002     -0.000001      0.085598
     -0.00000      0.00000      5.36363         0.000003     -0.000003     -0.032024
      0.00000     -0.00000      8.77171         0.000006      0.000002     -0.042573
     -0.00000      0.00000     19.17243        -0.000001     -0.000003      0.014403
      1.19661      2.07197      1.65257        -0.006909     -0.006883      0.003690
      1.18806      2.06160      8.51756         0.001870     -0.012219     -0.002043
      1.18674      2.03810     15.52004        -0.004366     -0.015838      0.010821
      3.58139      6.19994      5.09006         0.009141      0.005676      0.004251
      3.47834      5.91882     12.03631        -0.013340     -0.014810     -0.007758
      3.57854      6.19873     18.95135         0.005968      0.000215     -0.000780
      7.15948      0.00031      1.65257         0.009426     -0.002561      0.003706
      7.17274     -0.00191      8.51756         0.009661      0.007719     -0.002031
      7.19375      0.00870     15.52004         0.015907      0.004144      0.010816
      2.39215      0.00160      5.09006        -0.009496      0.005098      0.004247
      2.68713      0.05292     12.03631         0.019508     -0.004150     -0.007714
      2.39462     -0.00026     18.95135        -0.003192      0.005087     -0.000770
     -3.58001      6.20014      1.65257        -0.002506      0.009423      0.003690
     -3.58471      6.21272      8.51756        -0.011525      0.004493     -0.002021
     -3.60440      6.22562     15.52004        -0.011550      0.011697      0.010801
     -1.19746      2.07087      5.09006         0.000341     -0.010769      0.004245
     -1.38940      2.30067     12.03631        -0.006167      0.018975     -0.007750
     -1.19709      2.07394     18.95135        -0.002790     -0.005278     -0.000781
     -0.00000      5.51494      6.81351         0.000014     -0.000005      0.016142
     -0.00000      5.51494     13.80743        -0.000010      0.000009     -0.014446
     -0.00000      5.51494     20.67997        -0.000004     -0.000015      0.002712
      4.77608      2.75747      6.80203        -0.000000     -0.000003     -0.029408
      4.77608      2.75747     13.78699         0.000001     -0.000002      0.004299
      4.77608      2.75747     20.65594        -0.000005      0.000020     -0.002840
      4.77608      2.75747      3.38137         0.000012      0.000014      0.005399
      4.77608      2.75747     10.25780         0.000006      0.000013     -0.007344
      4.77608      2.75747     17.24219        -0.000009      0.000006      0.030560
      0.00000      5.51494      3.35801         0.000009     -0.000008     -0.004363
      0.00000      5.51494     10.24095         0.000001      0.000004      0.026718
     -0.00000      5.51494     17.22240         0.000001     -0.000020     -0.018098
      3.67298      0.25122      1.66328        -0.012459      0.020402      0.001733
      3.68180      0.24892      8.58212        -0.074687     -0.014171     -0.001659
      3.68923      0.24925     15.48272        -0.026717     -0.017885      0.015788
      1.10281      8.02070      5.12000         0.006969      0.034963     -0.008626
      1.25752      8.02940     12.03147        -0.020076      0.063283     -0.008282
      1.10453      8.02105     18.93950        -0.001547      0.037544     -0.009478
      7.49811      3.05528      1.66328        -0.011963     -0.020724      0.001919
      7.49569      3.06407      8.58212         0.049496     -0.057558     -0.001475
      7.49169      3.07035     15.48273         0.028840     -0.014252      0.015702
     -2.72147      5.21712      5.12000        -0.033694     -0.011668     -0.008687
     -2.80634      5.34675     12.03147        -0.044916     -0.048945     -0.008217
     -2.72263      5.21844     18.93950        -0.031283     -0.020371     -0.009410
      3.15715      4.96591      1.66328         0.023813      0.000484      0.001740
      3.15075      4.95942      8.58212         0.025016      0.071696     -0.001480
      3.14731      4.95281     15.48272        -0.002059      0.032168      0.015822
      1.61866      3.30700      5.12000         0.026762     -0.023333     -0.008829
      1.54882      3.16867     12.03147         0.064956     -0.014568     -0.008145
      1.61809      3.30534     18.93950         0.033298     -0.017380     -0.009461
     -0.00000      0.00000      6.34073        -0.000003     -0.000000      0.041683
      0.00000     -0.00000      9.74677         0.000000     -0.000001      0.011141
     -0.00000      0.00000     20.15209         0.000001     -0.000001     -0.035160
     -4.77608      8.27241      2.87799        -0.000000      0.000002      0.000697
     -4.77607      8.27241     16.75764        -0.000005      0.000004      0.007210
 -----------------------------------------------------------------------------------
    total drift:                                0.000062     -0.000038     -0.006359


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.82364388 eV

  energy  without entropy=     -926.82364388  energy(sigma->0) =     -926.82364388
 
 d Force = 0.2009505E-02[-0.462E-03, 0.448E-02]  d Energy = 0.1993082E-02 0.164E-04
 d Force = 0.3402811E+01[ 0.335E+01, 0.346E+01]  d Ewald  = 0.3402830E+01-0.187E-04


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60901.05 KBytes
  max/ min on nodes  :       5700.61       4749.62

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   12.94: real time   13.00


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.46
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.3283726E-02  (-0.4716633E+00)
 number of electron     855.9999943 magnetization 
 augmentation part      122.1661211 magnetization 

 Broyden mixing:
  rms(total) = 0.57446E-01    rms(broyden)= 0.57208E-01
  rms(prec ) = 0.58095E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48576.14001026
  -Hartree energ DENC   =    -17746.17845432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.00406021
  PAW double counting   =    100972.72859082  -100966.80717208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.35162785
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82035991 eV

  energy without entropy =     -926.82035991  energy(sigma->0) =     -926.82035991


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




----------------------------------------- Iteration   24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.1072142E-01  (-0.1231441E-01)
 number of electron     855.9999943 magnetization 
 augmentation part      122.1643945 magnetization 

 Broyden mixing:
  rms(total) = 0.20175E-01    rms(broyden)= 0.20086E-01
  rms(prec ) = 0.21363E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9816
  0.9816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48576.14001026
  -Hartree energ DENC   =    -17747.16578070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.07014231
  PAW double counting   =    101080.00862089  -101074.09193651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.43637061
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83108133 eV

  energy without entropy =     -926.83108133  energy(sigma->0) =     -926.83108133


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




----------------------------------------- Iteration   24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.25: real time    1.26

 eigenvalue-minimisations  :  4899
 total energy-change (2. order) : 0.1179583E-02  (-0.3527616E-03)
 number of electron     855.9999943 magnetization 
 augmentation part      122.1660754 magnetization 

 Broyden mixing:
  rms(total) = 0.12305E-01    rms(broyden)= 0.12294E-01
  rms(prec ) = 0.13114E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6065
  1.0316  2.1813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48576.14001026
  -Hartree energ DENC   =    -17747.32729058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.07441655
  PAW double counting   =    101098.92965785  -101093.03261701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.25831185
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82990174 eV

  energy without entropy =     -926.82990174  energy(sigma->0) =     -926.82990174


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




----------------------------------------- Iteration   24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.13: real time    1.14

 eigenvalue-minimisations  :  4215
 total energy-change (2. order) : 0.2118207E-03  (-0.3051879E-03)
 number of electron     855.9999943 magnetization 
 augmentation part      122.1691793 magnetization 

 Broyden mixing:
  rms(total) = 0.46924E-02    rms(broyden)= 0.46857E-02
  rms(prec ) = 0.49765E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3194
  2.0620  0.9482  0.9482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48576.14001026
  -Hartree energ DENC   =    -17747.47274244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.07507636
  PAW double counting   =    101125.26346335  -101119.40039037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.07934013
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82968992 eV

  energy without entropy =     -926.82968992  energy(sigma->0) =     -926.82968992


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




----------------------------------------- Iteration   24(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.11: real time    1.11
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.51: real time    1.52

 eigenvalue-minimisations  :  6296
 total energy-change (2. order) : 0.8000215E-04  (-0.1672826E-04)
 number of electron     855.9999943 magnetization 
 augmentation part      122.1687953 magnetization 

 Broyden mixing:
  rms(total) = 0.22347E-02    rms(broyden)= 0.22340E-02
  rms(prec ) = 0.23608E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4007
  2.2062  1.2460  1.2460  0.9045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48576.14001026
  -Hartree energ DENC   =    -17747.50999115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.07851767
  PAW double counting   =    101128.12205261  -101122.26152535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.04290701
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82960992 eV

  energy without entropy =     -926.82960992  energy(sigma->0) =     -926.82960992


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




----------------------------------------- Iteration   24(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    1.07: real time    1.08
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.48: real time    1.48

 eigenvalue-minimisations  :  6165
 total energy-change (2. order) : 0.7388444E-06  (-0.1126982E-04)
 number of electron     855.9999943 magnetization 
 augmentation part      122.1679440 magnetization 

 Broyden mixing:
  rms(total) = 0.10699E-02    rms(broyden)= 0.10685E-02
  rms(prec ) = 0.11722E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4025
  2.2999  1.0321  1.1623  1.2592  1.2592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48576.14001026
  -Hartree energ DENC   =    -17747.53347342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.08071407
  PAW double counting   =    101134.15514919  -101128.29997476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.01626757
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82960918 eV

  energy without entropy =     -926.82960918  energy(sigma->0) =     -926.82960918


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




----------------------------------------- Iteration   24(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.00: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.41: real time    1.42

 eigenvalue-minimisations  :  5747
 total energy-change (2. order) : 0.1122346E-05  (-0.3754043E-05)
 number of electron     855.9999943 magnetization 
 augmentation part      122.1682083 magnetization 

 Broyden mixing:
  rms(total) = 0.57381E-03    rms(broyden)= 0.57338E-03
  rms(prec ) = 0.62674E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4167
  2.4114  2.0370  1.0145  1.0145  1.0114  1.0114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48576.14001026
  -Hartree energ DENC   =    -17747.50419032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.07822864
  PAW double counting   =    101134.24348439  -101128.38940308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.04197098
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82960806 eV

  energy without entropy =     -926.82960806  energy(sigma->0) =     -926.82960806


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




----------------------------------------- Iteration   24(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.20

 eigenvalue-minimisations  :  4502
 total energy-change (2. order) : 0.6937044E-06  (-0.8311733E-06)
 number of electron     855.9999943 magnetization 
 augmentation part      122.1682083 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48576.14001026
  -Hartree energ DENC   =    -17747.50676571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.07837702
  PAW double counting   =    101134.96379367  -101129.11144703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.03780861
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82960737 eV

  energy without entropy =     -926.82960737  energy(sigma->0) =     -926.82960737


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




 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 -71.2723       2 -71.5709       3 -71.6892       4 -71.3862       5 -71.9120
       6 -71.2865       7 -71.2722       8 -71.5709       9 -71.6892      10 -71.3861
      11 -71.9120      12 -71.2865      13 -71.2722      14 -71.5709      15 -71.6892
      16 -71.3861      17 -71.9120      18 -71.2865      19 -71.3319      20 -71.9429
      21 -71.3741      22 -71.2531      23 -71.6851      24 -71.5136      25 -71.3319
      26 -71.9429      27 -71.3740      28 -71.2531      29 -71.6851      30 -71.5136
      31 -71.3319      32 -71.9429      33 -71.3741      34 -71.2531      35 -71.6851
      36 -71.5136      37 -71.4752      38 -71.8564      39 -71.8319      40 -71.5825
      41 -72.2040      42 -71.5602      43 -71.4753      44 -71.8564      45 -71.8318
      46 -71.5825      47 -72.2040      48 -71.5602      49 -71.4753      50 -71.8564
      51 -71.8319      52 -71.5825      53 -72.2040      54 -71.5602      55 -71.4659
      56 -71.8107      57 -71.7794      58 -71.5593      59 -72.2913      60 -71.5392
      61 -71.4659      62 -71.8107      63 -71.7794      64 -71.5593      65 -72.2913
      66 -71.5393      67 -71.4659      68 -71.8107      69 -71.7794      70 -71.5593
      71 -72.2913      72 -71.5392      73 -70.9330      74 -71.1660      75 -71.0503
      76 -71.3969      77 -71.0041      78 -44.3501      79 -44.6634      80 -44.5923
      81 -44.4624      82 -45.3278      83 -44.4302      84 -44.3501      85 -44.6634
      86 -44.5923      87 -44.4624      88 -45.3278      89 -44.4302      90 -44.3501
      91 -44.6634      92 -44.5923      93 -44.4624      94 -45.3278      95 -44.4302
      96 -44.8875      97 -45.2186      98 -44.7027      99 -44.7888     100 -45.1202
     101 -44.6242     102 -44.7211     103 -45.1921     104 -44.8574     105 -44.6151
     106 -45.1159     107 -44.7858     108 -86.3029     109 -86.6627     110 -86.6343
     111 -86.4004     112 -87.0197     113 -86.3762     114 -86.3029     115 -86.6627
     116 -86.6343     117 -86.4004     118 -87.0197     119 -86.3761     120 -86.3029
     121 -86.6627     122 -86.6342     123 -86.4004     124 -87.0197     125 -86.3761
     126 -35.7796     127 -36.2392     128 -35.7100     129 -35.6563     130 -35.8439
 
 
 
 E-fermi :   2.2683     XC(G=0):  -9.9343     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4603      2.00000
      2     -36.4596      2.00000
      3     -36.4596      2.00000
      4     -36.3374      2.00000
      5     -36.3020      2.00000
      6     -36.2444      2.00000
      7     -36.2369      2.00000
      8     -35.9957      2.00000
      9     -35.9687      2.00000
     10     -35.9105      2.00000
     11     -35.9034      2.00000
     12     -35.8294      2.00000
     13     -35.8124      2.00000
     14     -35.7926      2.00000
     15     -35.7896      2.00000
     16     -35.7896      2.00000
     17     -35.7416      2.00000
     18     -35.7340      2.00000
     19     -35.7221      2.00000
     20     -35.7187      2.00000
     21     -35.7187      2.00000
     22     -35.5872      2.00000
     23     -35.5845      2.00000
     24     -35.5845      2.00000
     25     -35.5559      2.00000
     26     -35.5531      2.00000
     27     -35.5531      2.00000
     28     -35.4756      2.00000
     29     -35.4729      2.00000
     30     -35.4729      2.00000
     31     -18.6846      2.00000
     32     -18.6845      2.00000
     33     -18.6845      2.00000
     34     -18.4119      2.00000
     35     -18.3672      2.00000
     36     -18.3672      2.00000
     37     -18.3564      2.00000
     38     -18.2932      2.00000
     39     -18.2932      2.00000
     40     -18.1311      2.00000
     41     -18.1049      2.00000
     42     -18.0757      2.00000
     43     -18.0757      2.00000
     44     -18.0462      2.00000
     45     -18.0462      2.00000
     46     -17.9979      2.00000
     47     -17.9171      2.00000
     48     -17.9171      2.00000
     49     -17.8066      2.00000
     50     -17.7606      2.00000
     51     -17.7498      2.00000
     52     -17.7498      2.00000
     53     -17.6186      2.00000
     54     -17.5820      2.00000
     55     -17.5502      2.00000
     56     -17.5502      2.00000
     57     -17.5323      2.00000
     58     -17.4937      2.00000
     59     -17.4937      2.00000
     60     -17.4363      2.00000
     61     -17.4363      2.00000
     62     -17.4051      2.00000
     63     -17.4051      2.00000
     64     -17.3424      2.00000
     65     -17.2853      2.00000
     66     -17.2853      2.00000
     67     -17.2853      2.00000
     68     -17.2491      2.00000
     69     -17.2491      2.00000
     70     -17.2402      2.00000
     71     -17.2223      2.00000
     72     -17.1996      2.00000
     73     -17.1431      2.00000
     74     -17.1183      2.00000
     75     -17.1171      2.00000
     76     -17.1171      2.00000
     77     -17.1007      2.00000
     78     -17.1007      2.00000
     79     -17.0907      2.00000
     80     -17.0513      2.00000
     81     -17.0446      2.00000
     82     -17.0446      2.00000
     83     -17.0180      2.00000
     84     -17.0180      2.00000
     85     -17.0002      2.00000
     86     -17.0002      2.00000
     87     -16.9879      2.00000
     88     -16.9833      2.00000
     89     -16.9833      2.00000
     90     -16.9525      2.00000
     91     -16.9343      2.00000
     92     -16.9343      2.00000
     93     -16.9296      2.00000
     94     -16.9212      2.00000
     95     -16.8973      2.00000
     96     -16.8973      2.00000
     97     -16.8888      2.00000
     98     -16.8888      2.00000
     99     -16.8667      2.00000
    100     -16.8630      2.00000
    101     -16.8630      2.00000
    102     -16.8622      2.00000
    103     -16.8247      2.00000
    104     -16.8247      2.00000
    105     -16.8082      2.00000
    106     -16.8082      2.00000
    107     -16.8066      2.00000
    108     -16.7912      2.00000
    109     -16.7776      2.00000
    110     -16.7605      2.00000
    111     -16.7605      2.00000
    112     -16.7395      2.00000
    113     -16.7280      2.00000
    114     -16.7280      2.00000
    115     -16.7276      2.00000
    116     -16.7144      2.00000
    117     -16.7144      2.00000
    118     -16.7043      2.00000
    119     -16.7043      2.00000
    120     -16.6793      2.00000
    121     -16.6793      2.00000
    122     -16.6435      2.00000
    123     -16.6435      2.00000
    124     -16.6213      2.00000
    125     -16.6152      2.00000
    126     -16.6011      2.00000
    127     -16.6011      2.00000
    128     -16.5885      2.00000
    129     -16.5863      2.00000
    130     -16.5863      2.00000
    131     -16.5095      2.00000
    132     -16.5095      2.00000
    133     -16.4880      2.00000
    134     -16.4710      2.00000
    135     -16.4710      2.00000
    136     -16.4425      2.00000
    137     -16.3852      2.00000
    138     -16.3852      2.00000
    139     -15.8320      2.00000
    140     -15.8320      2.00000
    141     -15.8140      2.00000
    142     -15.7224      2.00000
    143     -15.7224      2.00000
    144     -15.7021      2.00000
    145     -15.5052      2.00000
    146     -15.5052      2.00000
    147     -15.5016      2.00000
    148     -15.4554      2.00000
    149     -15.4415      2.00000
    150     -15.4415      2.00000
    151     -15.4210      2.00000
    152     -15.4210      2.00000
    153     -15.4141      2.00000
    154     -15.3505      2.00000
    155     -15.3348      2.00000
    156     -15.3348      2.00000
    157     -15.2751      2.00000
    158     -15.2657      2.00000
    159     -15.2657      2.00000
    160     -15.2354      2.00000
    161     -15.2343      2.00000
    162     -15.2343      2.00000
    163     -15.2285      2.00000
    164     -15.1980      2.00000
    165     -15.1979      2.00000
    166     -15.1907      2.00000
    167     -15.1815      2.00000
    168     -15.1815      2.00000
    169     -15.1362      2.00000
    170     -15.1362      2.00000
    171     -15.1124      2.00000
    172     -15.0942      2.00000
    173     -15.0942      2.00000
    174     -15.0698      2.00000
    175     -15.0162      2.00000
    176     -15.0100      2.00000
    177     -15.0100      2.00000
    178     -14.9907      2.00000
    179     -14.9906      2.00000
    180     -14.9834      2.00000
    181     -14.9687      2.00000
    182     -14.9687      2.00000
    183     -14.9677      2.00000
    184     -14.9287      2.00000
    185     -14.8946      2.00000
    186     -14.8911      2.00000
    187     -14.8911      2.00000
    188     -14.8746      2.00000
    189     -14.8746      2.00000
    190     -14.8590      2.00000
    191     -14.8003      2.00000
    192     -14.8002      2.00000
    193     -14.7868      2.00000
    194     -14.7202      2.00000
    195     -14.6176      2.00000
    196     -14.5740      2.00000
    197     -14.4854      2.00000
    198      -5.6186      2.00000
    199      -5.3484      2.00000
    200      -5.3484      2.00000
    201      -5.2115      2.00000
    202      -5.1699      2.00000
    203      -5.0218      2.00000
    204      -5.0218      2.00000
    205      -4.9831      2.00000
    206      -4.9716      2.00000
    207      -4.9716      2.00000
    208      -4.8515      2.00000
    209      -4.7692      2.00000
    210      -4.7692      2.00000
    211      -4.7091      2.00000
    212      -4.7091      2.00000
    213      -4.6779      2.00000
    214      -4.6244      2.00000
    215      -4.6244      2.00000
    216      -3.4213      2.00000
    217      -3.4213      2.00000
    218      -3.4180      2.00000
    219      -3.2898      2.00000
    220      -3.1422      2.00000
    221      -3.1422      2.00000
    222      -3.1285      2.00000
    223      -3.1221      2.00000
    224      -3.1220      2.00000
    225      -3.0850      2.00000
    226      -3.0243      2.00000
    227      -2.9901      2.00000
    228      -2.9901      2.00000
    229      -2.9771      2.00000
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    481       9.2918      0.00000
    482       9.3031      0.00000
    483       9.3109      0.00000
    484       9.3256      0.00000
    485       9.3533      0.00000
    486       9.3618      0.00000
    487       9.3748      0.00000
    488       9.3825      0.00000
    489       9.4004      0.00000
    490       9.4194      0.00000
    491       9.4324      0.00000
    492       9.4379      0.00000
    493       9.4739      0.00000
    494       9.4872      0.00000
    495       9.5030      0.00000
    496       9.5103      0.00000
    497       9.5165      0.00000
    498       9.5332      0.00000
    499       9.5405      0.00000
    500       9.5600      0.00000
    501       9.5678      0.00000
    502       9.5747      0.00000
    503       9.5893      0.00000
    504       9.6084      0.00000
    505       9.6201      0.00000
    506       9.6323      0.00000
    507       9.6509      0.00000
    508       9.6561      0.00000
    509       9.6612      0.00000
    510       9.6873      0.00000
    511       9.6898      0.00000
    512       9.7111      0.00000
    513       9.7205      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
 12.339 -15.026   0.023  -0.066  -0.043  -0.029   0.082   0.054
-15.026  18.319  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.518   0.026   0.020  10.240  -0.034  -0.026
 -0.066   0.083   0.026  -8.597  -0.053  -0.034  10.345   0.071
 -0.043   0.055   0.020  -0.053  -8.548  -0.026   0.071  10.281
 -0.029   0.037  10.240  -0.034  -0.026 -12.158   0.046   0.035
  0.082  -0.105  -0.034  10.345   0.071   0.046 -12.299  -0.095
  0.054  -0.069  -0.026   0.071  10.281   0.035  -0.095 -12.213
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.086   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.081   0.233   0.153  -0.020   0.061   0.040
 -0.086  -0.081   2.211  -0.037  -0.043   0.262  -0.036  -0.030
  0.249   0.233  -0.037   2.379   0.112  -0.036   0.379   0.080
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.109   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.080   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16655.43882-16655.46021-15265.69786    -0.01016    -0.00018     0.00374
  Hartree  5666.24622  5666.23429  6415.04930    -0.00402    -0.00006     0.00147
  E(xc)   -4017.01449 -4017.01465 -4012.11813    -0.00012    -0.00000     0.00000
  Local   -2141.25576 -2141.22558 -4219.13790     0.01097     0.00023    -0.00494
  n-local -2152.56916 -2152.56902 -2168.92180     0.00084    -0.00002     0.00012
  augment  1156.32221  1156.32428  1158.84186     0.00101    -0.00000    -0.00000
  Kinetic 14972.71164 14972.71070 14922.94735    -0.00000    -0.00006    -0.00024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -51.01836   -51.02039   -49.05739    -0.00148    -0.00009     0.00016
  in kB     -49.88948   -49.89146   -47.97190    -0.00145    -0.00009     0.00016
  external pressure =      -49.25 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 0.440E+01 0.107E+03   -.111E+03 0.495E+01 -.134E+03   0.175E+02 -.932E+01 0.267E+02   -.208E-03 0.464E-04 0.255E-03
   0.959E+02 0.867E+01 0.762E+02   -.114E+03 0.250E+00 -.104E+03   0.181E+02 -.891E+01 0.277E+02   -.534E-03 0.301E-03 0.143E-02
   0.131E+03 0.133E+02 0.125E+03   -.148E+03 -.310E+01 -.151E+03   0.175E+02 -.102E+02 0.254E+02   -.878E-03 -.227E-03 -.309E-02
   -.871E+02 0.182E+01 -.122E+03   0.103E+03 -.128E+02 0.149E+03   -.159E+02 0.110E+02 -.267E+02   0.301E-03 0.150E-03 0.125E-02
   -.150E+03 -.135E+02 -.761E+02   0.168E+03 0.377E+01 0.104E+03   -.180E+02 0.980E+01 -.277E+02   -.534E-04 -.461E-03 -.125E-02
   -.874E+02 -.144E+01 -.903E+02   0.104E+03 -.898E+01 0.118E+03   -.165E+02 0.104E+02 -.277E+02   0.121E-03 -.583E-04 0.613E-03
   -.506E+02 0.788E+02 0.107E+03   0.512E+02 -.986E+02 -.134E+03   -.681E+00 0.198E+02 0.267E+02   0.646E-04 -.202E-03 0.256E-03
   -.555E+02 0.787E+02 0.762E+02   0.568E+02 -.988E+02 -.104E+03   -.131E+01 0.201E+02 0.277E+02   0.602E-05 -.611E-03 0.143E-02
   -.769E+02 0.107E+03 0.125E+03   0.767E+02 -.127E+03 -.151E+03   0.764E-01 0.203E+02 0.254E+02   0.634E-03 -.648E-03 -.309E-02
   0.420E+02 -.764E+02 -.122E+03   -.404E+02 0.957E+02 0.148E+03   -.157E+01 -.193E+02 -.267E+02   -.282E-03 0.185E-03 0.125E-02
   0.868E+02 -.123E+03 -.761E+02   -.874E+02 0.144E+03 0.104E+03   0.534E+00 -.205E+02 -.277E+02   0.424E-03 0.184E-03 -.125E-02
   0.449E+02 -.749E+02 -.903E+02   -.442E+02 0.944E+02 0.118E+03   -.748E+00 -.195E+02 -.277E+02   -.112E-04 0.133E-03 0.612E-03
   -.429E+02 -.832E+02 0.107E+03   0.598E+02 0.936E+02 -.134E+03   -.168E+02 -.105E+02 0.267E+02   0.144E-03 0.157E-03 0.256E-03
   -.404E+02 -.874E+02 0.762E+02   0.572E+02 0.986E+02 -.104E+03   -.167E+02 -.112E+02 0.277E+02   0.527E-03 0.312E-03 0.143E-02
   -.538E+02 -.120E+03 0.125E+03   0.714E+02 0.130E+03 -.151E+03   -.176E+02 -.101E+02 0.254E+02   0.244E-03 0.874E-03 -.309E-02
   0.451E+02 0.745E+02 -.122E+03   -.626E+02 -.828E+02 0.148E+03   0.175E+02 0.830E+01 -.267E+02   -.189E-04 -.336E-03 0.125E-02
   0.634E+02 0.137E+03 -.761E+02   -.808E+02 -.148E+03 0.104E+03   0.175E+02 0.107E+02 -.277E+02   -.372E-03 0.276E-03 -.125E-02
   0.424E+02 0.764E+02 -.903E+02   -.597E+02 -.855E+02 0.118E+03   0.173E+02 0.910E+01 -.277E+02   -.109E-03 -.749E-04 0.612E-03
   -.939E+02 -.563E+01 0.918E+02   0.112E+03 -.349E+01 -.119E+03   -.178E+02 0.909E+01 0.273E+02   0.187E-03 -.675E-04 -.574E-03
   -.148E+03 -.138E+02 0.648E+02   0.167E+03 0.511E+01 -.920E+02   -.190E+02 0.871E+01 0.271E+02   0.130E-03 -.380E-03 0.103E-02
   -.932E+02 -.220E+01 0.125E+03   0.110E+03 -.748E+01 -.152E+03   -.172E+02 0.967E+01 0.264E+02   0.296E-03 0.818E-04 -.106E-02
   0.873E+02 0.246E+00 -.106E+03   -.104E+03 0.104E+02 0.133E+03   0.163E+02 -.106E+02 -.272E+02   -.235E-03 0.188E-04 -.249E-03
   0.116E+03 0.723E+01 -.127E+03   -.132E+03 0.404E+01 0.153E+03   0.165E+02 -.113E+02 -.260E+02   -.751E-03 -.232E-03 0.287E-02
   0.914E+02 0.535E+01 -.737E+02   -.108E+03 0.485E+01 0.102E+03   0.170E+02 -.102E+02 -.283E+02   -.563E-03 0.399E-03 -.113E-02
   0.518E+02 -.785E+02 0.918E+02   -.528E+02 0.984E+02 -.119E+03   0.999E+00 -.199E+02 0.273E+02   -.358E-04 0.196E-03 -.574E-03
   0.858E+02 -.121E+03 0.648E+02   -.878E+02 0.142E+03 -.920E+02   0.198E+01 -.209E+02 0.271E+02   0.262E-03 0.301E-03 0.103E-02
   0.485E+02 -.797E+02 0.125E+03   -.487E+02 0.994E+02 -.152E+03   0.211E+00 -.197E+02 0.264E+02   -.219E-03 0.213E-03 -.106E-02
   -.439E+02 0.755E+02 -.106E+03   0.428E+02 -.950E+02 0.133E+03   0.105E+01 0.195E+02 -.272E+02   0.102E-03 -.213E-03 -.249E-03
   -.640E+02 0.964E+02 -.127E+03   0.625E+02 -.116E+03 0.153E+03   0.153E+01 0.199E+02 -.260E+02   0.575E-03 -.533E-03 0.287E-02
   -.503E+02 0.765E+02 -.737E+02   0.500E+02 -.963E+02 0.102E+03   0.336E+00 0.198E+02 -.283E+02   -.643E-04 -.687E-03 -.113E-02
   0.421E+02 0.841E+02 0.918E+02   -.588E+02 -.949E+02 -.119E+03   0.168E+02 0.108E+02 0.273E+02   -.151E-03 -.128E-03 -.575E-03
   0.619E+02 0.135E+03 0.648E+02   -.789E+02 -.147E+03 -.920E+02   0.171E+02 0.121E+02 0.271E+02   -.391E-03 0.782E-04 0.103E-02
   0.447E+02 0.819E+02 0.125E+03   -.617E+02 -.919E+02 -.152E+03   0.170E+02 0.100E+02 0.264E+02   -.754E-04 -.296E-03 -.106E-02
   -.435E+02 -.758E+02 -.106E+03   0.608E+02 0.846E+02 0.133E+03   -.174E+02 -.882E+01 -.272E+02   0.133E-03 0.194E-03 -.250E-03
   -.515E+02 -.104E+03 -.127E+03   0.695E+02 0.112E+03 0.153E+03   -.180E+02 -.862E+01 -.260E+02   0.174E-03 0.766E-03 0.287E-02
   -.411E+02 -.818E+02 -.737E+02   0.584E+02 0.914E+02 0.102E+03   -.173E+02 -.959E+01 -.283E+02   0.628E-03 0.289E-03 -.113E-02
   -.637E+02 -.244E+02 0.109E+01   0.894E+02 0.436E+02 -.104E+01   -.257E+02 -.191E+02 -.443E-01   0.520E-04 -.633E-04 0.114E-04
   -.663E+02 -.221E+02 -.300E+02   0.922E+02 0.410E+02 0.296E+02   -.259E+02 -.189E+02 0.349E+00   0.390E-03 0.229E-03 0.268E-02
   -.673E+02 -.194E+02 0.302E+02   0.933E+02 0.382E+02 -.298E+02   -.260E+02 -.188E+02 -.406E+00   0.759E-03 0.402E-03 -.267E-02
   0.642E+02 0.247E+02 -.154E+02   -.900E+02 -.439E+02 0.154E+02   0.258E+02 0.192E+02 0.202E-01   -.270E-03 -.104E-03 0.259E-03
   0.546E+02 0.162E+02 -.314E+01   -.781E+02 -.381E+02 0.320E+01   0.235E+02 0.220E+02 -.558E-01   0.224E-03 -.113E-02 -.182E-03
   0.637E+02 0.238E+02 0.171E+02   -.894E+02 -.430E+02 -.169E+02   0.257E+02 0.191E+02 -.202E+00   -.327E-03 -.123E-03 -.568E-04
   0.530E+02 -.430E+02 0.109E+01   -.824E+02 0.556E+02 -.104E+01   0.294E+02 -.127E+02 -.444E-01   0.283E-04 0.766E-04 0.114E-04
   0.523E+02 -.463E+02 -.300E+02   -.816E+02 0.593E+02 0.296E+02   0.294E+02 -.130E+02 0.349E+00   -.393E-03 0.225E-03 0.268E-02
   0.504E+02 -.486E+02 0.302E+02   -.797E+02 0.617E+02 -.298E+02   0.292E+02 -.131E+02 -.406E+00   -.728E-03 0.457E-03 -.267E-02
   -.535E+02 0.433E+02 -.154E+02   0.830E+02 -.560E+02 0.154E+02   -.295E+02 0.127E+02 0.202E-01   0.223E-03 -.181E-03 0.259E-03
   -.413E+02 0.392E+02 -.314E+01   0.720E+02 -.486E+02 0.320E+01   -.308E+02 0.937E+01 -.559E-01   0.867E-03 0.756E-03 -.183E-03
   -.524E+02 0.432E+02 0.171E+02   0.819E+02 -.559E+02 -.169E+02   -.294E+02 0.127E+02 -.202E+00   0.269E-03 -.220E-03 -.569E-04
   0.107E+02 0.674E+02 0.109E+01   -.697E+01 -.992E+02 -.104E+01   -.372E+01 0.318E+02 -.445E-01   -.798E-04 -.140E-04 0.115E-04
   0.140E+02 0.684E+02 -.300E+02   -.105E+02 -.100E+03 0.296E+02   -.344E+01 0.319E+02 0.349E+00   0.379E-05 -.456E-03 0.268E-02
   0.169E+02 0.680E+02 0.302E+02   -.136E+02 -.999E+02 -.298E+02   -.325E+01 0.319E+02 -.406E+00   -.305E-04 -.860E-03 -.267E-02
   -.107E+02 -.680E+02 -.154E+02   0.704E+01 0.999E+02 0.154E+02   0.370E+01 -.319E+02 0.203E-01   0.451E-04 0.284E-03 0.259E-03
   -.133E+02 -.553E+02 -.314E+01   0.608E+01 0.866E+02 0.320E+01   0.727E+01 -.313E+02 -.557E-01   -.109E-02 0.370E-03 -.183E-03
   -.112E+02 -.670E+02 0.171E+02   0.750E+01 0.989E+02 -.169E+02   0.372E+01 -.318E+02 -.202E+00   0.565E-04 0.345E-03 -.573E-04
   -.856E+02 0.127E+02 0.384E+01   0.114E+03 0.207E+01 -.455E+01   -.285E+02 -.147E+02 0.715E+00   0.161E-03 0.159E-03 -.240E-04
   -.880E+02 0.168E+02 -.221E+02   0.116E+03 -.213E+01 0.208E+02   -.285E+02 -.147E+02 0.132E+01   0.105E-03 0.729E-04 0.258E-02
   -.899E+02 0.188E+02 0.269E+02   0.119E+03 -.419E+01 -.269E+02   -.288E+02 -.146E+02 0.302E-01   0.346E-03 0.343E-03 -.262E-02
   0.858E+02 -.130E+02 -.123E+02   -.114E+03 -.171E+01 0.113E+02   0.285E+02 0.147E+02 0.993E+00   -.894E-04 -.402E-04 -.347E-04
   0.704E+02 0.430E+01 -.132E+01   -.963E+02 -.209E+02 0.759E+00   0.258E+02 0.167E+02 0.566E+00   -.523E-03 -.313E-03 -.700E-04
   0.854E+02 -.121E+02 0.203E+02   -.114E+03 -.259E+01 -.208E+02   0.285E+02 0.147E+02 0.439E+00   -.123E-03 -.134E-03 0.988E-04
   0.318E+02 -.805E+02 0.384E+01   -.588E+02 0.978E+02 -.455E+01   0.270E+02 -.173E+02 0.715E+00   -.220E-03 0.621E-04 -.246E-04
   0.294E+02 -.846E+02 -.221E+02   -.564E+02 0.102E+03 0.208E+02   0.270E+02 -.173E+02 0.132E+01   -.115E-03 0.542E-04 0.258E-02
   0.287E+02 -.873E+02 0.269E+02   -.557E+02 0.105E+03 -.269E+02   0.270E+02 -.176E+02 0.302E-01   -.470E-03 0.128E-03 -.262E-02
   -.316E+02 0.809E+02 -.123E+02   0.586E+02 -.981E+02 0.113E+02   -.270E+02 0.173E+02 0.993E+00   0.804E-04 -.583E-04 -.347E-04
   -.389E+02 0.589E+02 -.132E+01   0.662E+02 -.729E+02 0.758E+00   -.274E+02 0.140E+02 0.566E+00   0.530E-03 -.295E-03 -.703E-04
   -.322E+02 0.800E+02 0.203E+02   0.592E+02 -.973E+02 -.208E+02   -.270E+02 0.173E+02 0.440E+00   0.178E-03 -.400E-04 0.984E-04
   0.538E+02 0.678E+02 0.384E+01   -.553E+02 -.999E+02 -.455E+01   0.148E+01 0.321E+02 0.715E+00   0.562E-04 -.219E-03 -.245E-04
   0.586E+02 0.678E+02 -.221E+02   -.601E+02 -.998E+02 0.208E+02   0.150E+01 0.321E+02 0.132E+01   0.126E-04 -.124E-03 0.258E-02
   0.612E+02 0.685E+02 0.269E+02   -.629E+02 -.101E+03 -.269E+02   0.172E+01 0.322E+02 0.302E-01   0.125E-03 -.470E-03 -.262E-02
   -.542E+02 -.678E+02 -.123E+02   0.557E+02 0.998E+02 0.113E+02   -.149E+01 -.320E+02 0.993E+00   0.105E-04 0.982E-04 -.351E-04
   -.315E+02 -.632E+02 -.132E+01   0.300E+02 0.938E+02 0.759E+00   0.157E+01 -.307E+02 0.566E+00   -.617E-05 0.611E-03 -.701E-04
   -.532E+02 -.679E+02 0.203E+02   0.547E+02 0.999E+02 -.208E+02   -.151E+01 -.320E+02 0.439E+00   -.546E-04 0.171E-03 0.989E-04
   -.141E-03 -.407E-03 0.297E+02   0.658E-04 0.471E-03 -.626E+02   0.813E-04 -.707E-04 0.329E+02   -.455E-06 0.661E-07 -.197E-04
   0.237E-03 -.148E-03 0.101E+03   -.300E-03 0.214E-03 -.134E+03   0.610E-04 -.660E-04 0.330E+02   -.677E-06 -.337E-06 -.313E-02
   0.321E-03 0.490E-03 0.104E+02   -.321E-03 -.527E-03 -.433E+02   -.459E-05 0.372E-04 0.329E+02   -.724E-07 -.708E-06 0.309E-03
   -.214E-03 -.338E-03 -.383E+02   0.151E-03 0.298E-03 0.502E+01   0.684E-04 0.411E-04 0.333E+02   -.116E-05 -.116E-05 0.279E-02
   0.423E-03 0.418E-03 0.485E+02   -.404E-03 -.446E-03 -.813E+02   -.237E-04 0.350E-04 0.327E+02   0.353E-07 -.547E-06 0.142E-03
   0.108E+03 0.480E+02 0.567E+01   -.106E+03 -.488E+02 -.559E+01   -.197E+01 0.754E+00 -.691E-01   -.767E-04 -.288E-03 0.574E-04
   0.114E+03 0.582E+02 -.729E+02   -.112E+03 -.589E+02 0.722E+02   -.182E+01 0.764E+00 0.684E+00   -.448E-03 -.481E-03 0.443E-02
   0.122E+03 0.653E+02 0.905E+02   -.120E+03 -.663E+02 -.897E+02   -.172E+01 0.991E+00 -.830E+00   -.372E-03 -.258E-04 -.453E-02
   -.108E+03 -.484E+02 -.293E+02   0.106E+03 0.492E+02 0.289E+02   0.200E+01 -.740E+00 0.390E+00   0.319E-03 0.112E-03 0.317E-03
   -.152E+03 -.179E+03 -.124E+02   0.149E+03 0.177E+03 0.123E+02   0.317E+01 0.212E+01 0.173E-01   -.502E-03 0.285E-03 -.331E-03
   -.108E+03 -.480E+02 0.409E+02   0.106E+03 0.488E+02 -.403E+02   0.200E+01 -.758E+00 -.532E+00   0.358E-03 0.143E-03 -.133E-03
   -.956E+02 0.695E+02 0.567E+01   0.952E+02 -.674E+02 -.559E+01   0.330E+00 -.208E+01 -.691E-01   0.290E-03 0.764E-04 0.582E-04
   -.107E+03 0.694E+02 -.729E+02   0.107E+03 -.674E+02 0.722E+02   0.247E+00 -.196E+01 0.684E+00   0.640E-03 -.150E-03 0.443E-02
   -.118E+03 0.729E+02 0.905E+02   0.118E+03 -.709E+02 -.897E+02   0.162E-02 -.199E+01 -.830E+00   0.207E-03 -.311E-03 -.454E-02
   0.959E+02 -.693E+02 -.293E+02   -.956E+02 0.672E+02 0.289E+02   -.357E+00 0.210E+01 0.390E+00   -.256E-03 0.222E-03 0.316E-03
   0.231E+03 -.419E+02 -.124E+02   -.228E+03 0.402E+02 0.123E+02   -.342E+01 0.168E+01 0.173E-01   -.814E-06 -.577E-03 -.330E-03
   0.955E+02 -.693E+02 0.409E+02   -.952E+02 0.672E+02 -.403E+02   -.345E+00 0.211E+01 -.532E+00   -.303E-03 0.238E-03 -.131E-03
   -.124E+02 -.117E+03 0.567E+01   0.108E+02 0.116E+03 -.559E+01   0.164E+01 0.133E+01 -.691E-01   -.214E-03 0.210E-03 0.563E-04
   -.648E+01 -.128E+03 -.729E+02   0.490E+01 0.126E+03 0.722E+02   0.157E+01 0.119E+01 0.684E+00   -.193E-03 0.625E-03 0.444E-02
   -.440E+01 -.138E+03 0.905E+02   0.268E+01 0.137E+03 -.897E+02   0.172E+01 0.994E+00 -.830E+00   0.162E-03 0.334E-03 -.454E-02
   0.120E+02 0.118E+03 -.293E+02   -.104E+02 -.116E+03 0.289E+02   -.164E+01 -.136E+01 0.390E+00   -.632E-04 -.334E-03 0.317E-03
   -.793E+02 0.221E+03 -.124E+02   0.791E+02 -.217E+03 0.123E+02   0.253E+00 -.380E+01 0.173E-01   0.496E-03 0.291E-03 -.329E-03
   0.123E+02 0.117E+03 0.409E+02   -.106E+02 -.116E+03 -.403E+02   -.166E+01 -.136E+01 -.532E+00   -.549E-04 -.381E-03 -.134E-03
   0.128E-03 0.969E-03 -.107E+03   -.143E-03 -.939E-03 0.107E+03   0.108E-04 -.317E-04 0.626E+00   0.825E-06 0.136E-06 0.290E-02
   0.249E-03 -.311E-03 -.192E+01   -.228E-03 0.289E-03 0.302E+01   -.218E-04 0.214E-04 -.109E+01   0.130E-05 0.179E-05 -.390E-02
   0.927E-03 0.650E-03 -.326E+02   -.887E-03 -.640E-03 0.330E+02   -.326E-04 -.969E-05 -.409E+00   0.892E-06 -.716E-06 0.507E-03
   -.122E-02 -.210E-03 0.369E+01   0.118E-02 0.192E-03 -.464E+01   0.405E-04 0.719E-05 0.923E+00   -.341E-06 0.724E-06 0.221E-02
   -.115E-02 -.416E-03 0.932E+02   0.111E-02 0.415E-03 -.921E+02   0.363E-04 0.415E-06 -.107E+01   0.888E-06 0.652E-06 -.448E-02
   -.140E-02 0.217E-03 0.712E+02   0.137E-02 -.197E-03 -.711E+02   0.246E-04 -.195E-04 -.982E-01   -.598E-06 0.127E-05 0.795E-03
   -.390E-03 -.559E-03 -.708E+02   0.326E-03 0.507E-03 0.706E+02   0.438E-04 0.371E-04 0.147E+00   -.635E-06 0.977E-06 -.697E-03
   -.264E-04 -.854E-04 -.994E+02   0.326E-04 0.646E-04 0.984E+02   -.779E-05 0.168E-04 0.969E+00   0.107E-05 -.168E-06 0.436E-02
   -.113E-02 -.423E-03 -.194E+00   0.110E-02 0.439E-03 0.119E+01   0.250E-04 -.102E-04 -.968E+00   0.196E-06 0.145E-05 -.216E-02
   0.150E-02 -.167E-03 0.352E+02   -.150E-02 0.157E-03 -.356E+02   -.146E-04 0.175E-04 0.444E+00   0.199E-05 -.291E-06 -.604E-03
   0.580E-03 -.475E-03 -.314E+01   -.558E-03 0.433E-03 0.216E+01   -.144E-04 0.358E-04 0.965E+00   -.244E-05 0.247E-05 0.362E-02
   0.102E-02 -.325E-03 0.108E+03   -.971E-03 0.335E-03 -.107E+03   -.388E-04 -.451E-06 -.601E+00   0.356E-06 -.201E-05 -.253E-02
   0.948E+01 0.412E+02 0.186E+01   -.105E+02 -.405E+02 -.174E+01   0.102E+01 -.743E+00 -.139E+00   -.793E-04 0.137E-03 -.125E-04
   0.134E+02 0.441E+02 -.231E+02   -.144E+02 -.433E+02 0.227E+02   0.110E+01 -.784E+00 0.324E+00   0.495E-04 -.448E-05 0.205E-02
   0.152E+02 0.454E+02 0.256E+02   -.162E+02 -.446E+02 -.249E+02   0.998E+00 -.833E+00 -.713E+00   0.743E-04 -.200E-05 -.206E-02
   -.954E+01 -.412E+02 -.126E+02   0.106E+02 0.405E+02 0.124E+02   -.103E+01 0.692E+00 0.200E+00   0.168E-03 -.390E-04 0.112E-03
   -.382E+02 -.334E+02 -.240E+01   0.404E+02 0.326E+02 0.261E+01   -.217E+01 0.768E+00 -.193E+00   0.451E-04 0.125E-03 -.896E-04
   -.987E+01 -.408E+02 0.168E+02   0.109E+02 0.400E+02 -.164E+02   -.104E+01 0.726E+00 -.421E+00   0.162E-03 -.290E-04 -.893E-05
   -.404E+02 -.124E+02 0.187E+01   0.404E+02 0.112E+02 -.174E+01   0.134E+00 0.125E+01 -.140E+00   -.794E-04 -.137E-03 -.125E-04
   -.449E+02 -.105E+02 -.231E+02   0.447E+02 0.921E+01 0.227E+02   0.127E+00 0.135E+01 0.323E+00   -.221E-04 0.451E-04 0.205E-02
   -.469E+02 -.950E+01 0.256E+02   0.467E+02 0.827E+01 -.249E+02   0.222E+00 0.128E+01 -.713E+00   -.363E-04 0.653E-04 -.206E-02
   0.405E+02 0.123E+02 -.126E+02   -.404E+02 -.111E+02 0.124E+02   -.837E-01 -.124E+01 0.200E+00   -.505E-04 0.165E-03 0.112E-03
   0.480E+02 -.164E+02 -.240E+01   -.484E+02 0.187E+02 0.261E+01   0.422E+00 -.227E+01 -.194E+00   -.131E-03 -.242E-04 -.897E-04
   0.402E+02 0.118E+02 0.168E+02   -.401E+02 -.106E+02 -.164E+02   -.111E+00 -.126E+01 -.421E+00   -.561E-04 0.154E-03 -.864E-05
   0.310E+02 -.288E+02 0.186E+01   -.299E+02 0.293E+02 -.174E+01   -.115E+01 -.512E+00 -.139E+00   0.158E-03 0.535E-07 -.127E-04
   0.315E+02 -.336E+02 -.231E+02   -.303E+02 0.341E+02 0.227E+02   -.123E+01 -.564E+00 0.323E+00   -.280E-04 -.396E-04 0.205E-02
   0.317E+02 -.359E+02 0.256E+02   -.305E+02 0.363E+02 -.249E+02   -.122E+01 -.448E+00 -.714E+00   -.382E-04 -.629E-04 -.206E-02
   -.309E+02 0.289E+02 -.126E+02   0.298E+02 -.294E+02 0.124E+02   0.112E+01 0.547E+00 0.200E+00   -.117E-03 -.126E-03 0.111E-03
   -.984E+01 0.497E+02 -.240E+01   0.806E+01 -.513E+02 0.261E+01   0.175E+01 0.150E+01 -.194E+00   0.879E-04 -.995E-04 -.899E-04
   -.304E+02 0.289E+02 0.168E+02   0.292E+02 -.294E+02 -.164E+02   0.115E+01 0.534E+00 -.421E+00   -.106E-03 -.125E-03 -.845E-05
   -.328E-04 0.476E-04 -.784E+02   0.287E-04 -.462E-04 0.862E+02   0.273E-05 -.129E-05 -.785E+01   -.339E-07 -.116E-06 0.223E-03
   -.173E-04 -.141E-03 -.950E+02   0.364E-04 0.157E-03 0.103E+03   -.174E-04 -.160E-04 -.785E+01   -.989E-07 -.326E-06 0.344E-03
   0.481E-04 0.686E-04 -.731E+02   -.564E-04 -.692E-04 0.810E+02   0.689E-05 0.132E-05 -.786E+01   0.162E-07 -.114E-06 0.716E-04
   -.659E-04 -.333E-04 -.760E+02   0.832E-04 0.286E-04 0.838E+02   -.167E-04 0.398E-05 -.785E+01   -.863E-07 0.158E-07 -.634E-04
   -.466E-04 0.697E-04 -.672E+02   0.644E-04 -.804E-04 0.751E+02   -.196E-04 0.129E-04 -.788E+01   -.131E-06 -.428E-07 -.201E-03
 -----------------------------------------------------------------------------------------------
   -.679E-03 -.982E-03 -.124E+03   0.157E-12 -.253E-12 0.298E-12   0.686E-03 0.983E-03 0.124E+03   -.553E-06 0.741E-06 0.762E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83970      0.68154      0.42357         0.002695      0.022940      0.004878
      2.83260      0.66625      7.35672        -0.036387      0.012786     -0.024430
      2.88733      0.70805     14.22785         0.063896      0.003819      0.027291
      1.86281      7.53338      6.38728        -0.012800      0.000491     -0.032871
      2.08385      7.58785     13.26781        -0.028306      0.042641      0.037582
      1.87760      7.55395     20.19955         0.008120     -0.022697     -0.018613
      7.54209      2.11847      0.42357        -0.021247     -0.009039      0.005012
      7.55888      2.11997      7.35672         0.007104     -0.037820     -0.024370
      7.49532      2.14647     14.22785        -0.035261      0.053412      0.027277
     -2.67943      6.11896      6.38728         0.005977     -0.011417     -0.032967
     -2.83711      6.28315     13.26782        -0.022794     -0.045756      0.037622
     -2.70464      6.12148     20.19955         0.015635      0.018368     -0.018616
      3.94646      5.47239      0.42357         0.018490     -0.013810      0.004930
      3.93676      5.48619      7.35672         0.029204      0.025063     -0.024353
      3.94560      5.41789     14.22785        -0.028627     -0.057249      0.027281
      0.81662      2.89248      6.38728         0.006872      0.010875     -0.032953
      0.75327      2.67382     13.26781         0.051016      0.003174      0.037649
      0.82704      2.86939     20.19955        -0.023734      0.004311     -0.018596
      1.94217      7.59924      3.88523         0.020949     -0.025921      0.001056
      2.13406      7.62621     10.81369        -0.030871      0.034109     -0.055642
      1.93113      7.58118     17.69550        -0.011359     -0.006156      0.022899
      2.90496      0.72686      2.92685         0.003771      0.016987     -0.005189
      2.94405      0.74357      9.86011         0.044843      0.005195      0.003036
      2.90460      0.70729     16.73336        -0.028050      0.017454      0.013230
     -2.77616      6.15476      3.88523         0.011976      0.031049      0.001098
     -2.89545      6.30746     10.81369        -0.014106     -0.043797     -0.055614
     -2.75499      6.15424     17.69551         0.011066     -0.006823      0.022990
      7.47020      2.15234      2.92685        -0.016632     -0.005191     -0.005176
      7.43619      2.17784      9.86011        -0.026916      0.036123      0.003161
      7.48733      2.16181     16.73336        -0.001096     -0.033035      0.013223
      0.83397      2.79082      3.88523        -0.032940     -0.005194      0.001003
      0.76139      2.61115     10.81369         0.045013      0.009745     -0.055590
      0.82385      2.80940     17.69550         0.000332      0.012920      0.022887
      3.95307      5.39321      2.92685         0.012792     -0.011777     -0.005223
      3.94799      5.35100      9.86011        -0.017815     -0.041390      0.003137
      3.93631      5.40331     16.73336         0.029186      0.015581      0.013280
     -0.84690      4.02642      1.67241        -0.002507      0.001557      0.004130
     -0.84243      4.02859      8.61022        -0.015315      0.010212      0.044306
     -0.84485      4.03238     15.46673        -0.002268      0.018974     -0.046197
      5.62159      4.24803      5.14122        -0.023717     -0.017454      0.014852
      5.61004      4.28233     12.03925         0.001294      0.080771      0.003924
      5.62135      4.24757     18.93927        -0.026566     -0.015775     -0.006837
      1.71254      5.52575      1.67240        -0.000189     -0.002872      0.004114
      1.70843      5.52853      8.61022        -0.001258     -0.018342      0.044312
      1.70636      5.52455     15.46673        -0.015310     -0.011441     -0.046186
      3.06246      2.74444      5.14122         0.026888     -0.011783      0.014844
      3.03853      2.71727     12.03925        -0.070528     -0.039265      0.003914
      3.06298      2.74445     18.93927         0.027023     -0.015184     -0.006848
     -0.86565      6.99264      1.67241         0.002583      0.001257      0.004102
     -0.86600      6.98768      8.61021         0.016491      0.008201      0.044356
     -0.86151      6.98788     15.46673         0.017559     -0.007525     -0.046195
      5.64419      1.27995      5.14122        -0.003233      0.029228      0.014854
      5.67967      1.27281     12.03924         0.069304     -0.041499      0.003943
      5.64391      1.28039     18.93927        -0.000354      0.030953     -0.006844
      5.02775      1.02960      1.62962        -0.026580      0.021014      0.000292
      5.04040      1.02178      8.53689        -0.046010     -0.020594      0.009361
      5.05012      1.01902     15.46077        -0.043286      0.000647     -0.013106
     -0.25263      7.24455      5.08313         0.030322     -0.006090      0.004811
     -0.07435      7.20354     12.00467        -0.026497      0.093936      0.008618
     -0.25134      7.24494     18.90816         0.035337     -0.021107     -0.004806
      6.14662      3.83935      1.62961        -0.005110     -0.033396      0.000317
      6.14707      3.85422      8.53689         0.040742     -0.029500      0.009310
      6.14459      3.86402     15.46077         0.021085     -0.037829     -0.013112
     -1.37158      4.43136      5.08313        -0.009848      0.029261      0.004807
     -1.42519      4.60626     12.00467        -0.068167     -0.069901      0.008603
     -1.37255      4.43228     18.90816         0.000801      0.041065     -0.004808
      3.15387      3.40345      1.62962         0.031482      0.012479      0.000305
      3.14077      3.39641      8.53689         0.005189      0.050055      0.009314
      3.13353      3.38936     15.46077         0.022211      0.037172     -0.013101
      1.62420      4.86891      5.08313        -0.020432     -0.023125      0.004798
      1.49954      4.73503     12.00467         0.094604     -0.024197      0.008599
      1.62388      4.86761     18.90816        -0.035961     -0.019997     -0.004817
      0.00000     -0.00000      1.89931         0.000006     -0.000007      0.000402
     -4.77607      8.27241     15.78393        -0.000003     -0.000000      0.031702
     -0.00000      0.00000      5.36332        -0.000005     -0.000001      0.037374
      0.00000     -0.00000      8.76871         0.000005     -0.000000      0.010055
     -0.00000      0.00000     19.17204        -0.000004      0.000006     -0.033095
      1.19687      2.07197      1.65247        -0.013790     -0.001723      0.002638
      1.18875      2.06134      8.51626         0.004983     -0.002336     -0.007929
      1.18755      2.03694     15.52130        -0.003012     -0.010653      0.014167
      3.58133      6.20036      5.09021         0.004245      0.000260     -0.001306
      3.48069      5.91747     12.03633        -0.026074     -0.010646     -0.004905
      3.57801      6.19858     18.95122         0.005608     -0.000216      0.004447
      7.15934      0.00054      1.65247         0.008389     -0.011051      0.002638
      7.17261     -0.00118      8.51625        -0.000466      0.005481     -0.007916
      7.19434      0.00997     15.52130         0.010740      0.002712      0.014175
      2.39181      0.00134      5.09021        -0.002333      0.003538     -0.001293
      2.68712      0.05563     12.03633         0.022260     -0.017237     -0.004885
      2.39502     -0.00064     18.95122        -0.002625      0.004940      0.004442
     -3.58014      6.19990      1.65247         0.005379      0.012806      0.002645
     -3.58528      6.21225      8.51626        -0.004524     -0.003140     -0.007928
     -3.60581      6.22549     15.52130        -0.007723      0.007940      0.014173
     -1.19707      2.07070      5.09021        -0.001892     -0.003809     -0.001298
     -1.39174      2.29930     12.03633         0.003810      0.027908     -0.004912
     -1.19695      2.07447     18.95122        -0.002972     -0.004757      0.004462
     -0.00000      5.51494      6.81366        -0.000003     -0.000002      0.012414
     -0.00000      5.51494     13.80607         0.000001      0.000002      0.005732
     -0.00000      5.51494     20.67909         0.000008     -0.000001      0.015654
      4.77608      2.75747      6.80193        -0.000005     -0.000010     -0.031019
      4.77608      2.75747     13.78716        -0.000005      0.000001      0.041657
      4.77608      2.75747     20.65564        -0.000003      0.000001      0.002997
      4.77608      2.75747      3.38114        -0.000020     -0.000014      0.005336
      4.77608      2.75747     10.25749        -0.000001     -0.000004     -0.044307
      4.77608      2.75747     17.24330        -0.000002      0.000008      0.024867
      0.00000      5.51494      3.35876        -0.000007      0.000008     -0.019186
      0.00000      5.51494     10.24408         0.000005     -0.000004     -0.008005
     -0.00000      5.51494     17.22080         0.000010      0.000007     -0.002141
      3.67249      0.25242      1.66340         0.019788     -0.066511     -0.010509
      3.68180      0.24873      8.58164         0.084967      0.009003     -0.048416
      3.69037      0.24937     15.48349         0.071391      0.007207      0.033668
      1.10341      8.02089      5.11982        -0.021826     -0.001554     -0.011891
      1.26018      8.03213     12.03127         0.038351     -0.008009      0.009610
      1.10507      8.02109     18.93932        -0.017523      0.010878      0.012075
      7.49731      3.05427      1.66341         0.048139      0.050181     -0.010712
      7.49585      3.06417      8.58164        -0.050170      0.069008     -0.048515
      7.49101      3.07127     15.48349        -0.041943      0.058263      0.033699
     -2.72193      5.21755      5.11982         0.012228     -0.017900     -0.011841
     -2.81005      5.34770     12.03127        -0.012145      0.037137      0.009581
     -2.72292      5.21888     18.93932        -0.001051     -0.020452      0.011986
      3.15843      4.96573      1.66340        -0.067432      0.016184     -0.010552
      3.15058      4.95951      8.58164        -0.034623     -0.078008     -0.048517
      3.14685      4.95177     15.48349        -0.029494     -0.065481      0.033615
      1.61851      3.30638      5.11982         0.009584      0.019519     -0.011731
      1.54986      3.16499     12.03127        -0.026177     -0.029043      0.009546
      1.61786      3.30485     18.93932         0.018185      0.009692      0.012085
     -0.00000      0.00000      6.34184        -0.000001     -0.000000     -0.023381
      0.00000     -0.00000      9.74475         0.000002      0.000000     -0.032404
     -0.00000      0.00000     20.15075        -0.000001      0.000001      0.008241
     -4.77608      8.27241      2.87778         0.000000     -0.000001     -0.006236
     -4.77607      8.27241     16.76272        -0.000002      0.000002      0.050499
 -----------------------------------------------------------------------------------
    total drift:                                0.000007      0.000001     -0.002779


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.82960737 eV

  energy  without entropy=     -926.82960737  energy(sigma->0) =     -926.82960737
 
 d Force = 0.5917517E-02[ 0.257E-02, 0.926E-02]  d Energy = 0.5963488E-02-0.460E-04
 d Force =-0.7199664E+01[-0.726E+01,-0.714E+01]  d Ewald  =-0.7199652E+01-0.126E-04


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.005963  1 .order   -0.005918   -0.009263   -0.002572
  (g-gl).g = 0.774E-02      g.g   = 0.744E-02  gl.gl    = 0.686E-02
 g(Force)  = 0.744E-02   g(Stress)= 0.000E+00 ortho     =-0.304E-03
 gamma     =   1.12965
 trial     =   1.30472
 opt step  =   1.77960  (harmonic =   1.80630) maximal distance =0.01007847
 next E    =  -926.830078   (d E  =  -0.00643)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60905.97 KBytes
  max/ min on nodes  :       5700.73       4750.14

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   12.97: real time   13.03


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       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    1.65: real time    1.66

 eigenvalue-minimisations  :  4338
 total energy-change (2. order) : 0.7285909E-03  (-0.6248438E-01)
 number of electron     855.9999939 magnetization 
 augmentation part      122.1706430 magnetization 

 Broyden mixing:
  rms(total) = 0.20763E-01    rms(broyden)= 0.20676E-01
  rms(prec ) = 0.21003E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48573.49175216
  -Hartree energ DENC   =    -17749.42848571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.10597232
  PAW double counting   =    101134.83678631  -101128.98498777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.79066602
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82887947 eV

  energy without entropy =     -926.82887947  energy(sigma->0) =     -926.82887947


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




----------------------------------------- Iteration   25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.1432320E-02  (-0.1639657E-02)
 number of electron     855.9999939 magnetization 
 augmentation part      122.1699382 magnetization 

 Broyden mixing:
  rms(total) = 0.73743E-02    rms(broyden)= 0.73421E-02
  rms(prec ) = 0.78111E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9797
  0.9797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48573.49175216
  -Hartree energ DENC   =    -17749.80987642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.13139243
  PAW double counting   =    101172.96334256  -101167.11236998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.43530178
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83031179 eV

  energy without entropy =     -926.83031179  energy(sigma->0) =     -926.83031179


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




----------------------------------------- Iteration   25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.25: real time    1.26

 eigenvalue-minimisations  :  4929
 total energy-change (2. order) : 0.1606858E-03  (-0.4750936E-04)
 number of electron     855.9999939 magnetization 
 augmentation part      122.1706504 magnetization 

 Broyden mixing:
  rms(total) = 0.45085E-02    rms(broyden)= 0.45045E-02
  rms(prec ) = 0.48062E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6054
  1.0309  2.1799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48573.49175216
  -Hartree energ DENC   =    -17749.85257437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.13178980
  PAW double counting   =    101180.06564336  -101174.22172144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.38578986
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83015110 eV

  energy without entropy =     -926.83015110  energy(sigma->0) =     -926.83015110


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




----------------------------------------- Iteration   25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.13: real time    1.14

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) : 0.2916320E-04  (-0.4127580E-04)
 number of electron     855.9999939 magnetization 
 augmentation part      122.1719185 magnetization 

 Broyden mixing:
  rms(total) = 0.17248E-02    rms(broyden)= 0.17224E-02
  rms(prec ) = 0.18298E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3243
  2.0573  0.9578  0.9578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48573.49175216
  -Hartree energ DENC   =    -17749.89238729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.13106191
  PAW double counting   =    101190.16558597  -101184.33457503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.33230891
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83012194 eV

  energy without entropy =     -926.83012194  energy(sigma->0) =     -926.83012194


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




----------------------------------------- Iteration   25(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.93: real time    0.93
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.33: real time    1.34

 eigenvalue-minimisations  :  5247
 total energy-change (2. order) : 0.1105689E-04  (-0.2471407E-05)
 number of electron     855.9999939 magnetization 
 augmentation part      122.1717872 magnetization 

 Broyden mixing:
  rms(total) = 0.81040E-03    rms(broyden)= 0.81014E-03
  rms(prec ) = 0.85663E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4007
  2.2094  1.2458  1.2458  0.9019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48573.49175216
  -Hartree energ DENC   =    -17749.91230650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.13276532
  PAW double counting   =    101191.26434291  -101185.43453615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.31287786
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83011088 eV

  energy without entropy =     -926.83011088  energy(sigma->0) =     -926.83011088


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




----------------------------------------- Iteration   25(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.27: real time    0.27
  RMM-DIIS:  cpu time    0.84: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.31: real time    1.31

 eigenvalue-minimisations  :  4767
 total energy-change (2. order) : 0.5810289E-06  (-0.1535173E-05)
 number of electron     855.9999939 magnetization 
 augmentation part      122.1714764 magnetization 

 Broyden mixing:
  rms(total) = 0.38452E-03    rms(broyden)= 0.38402E-03
  rms(prec ) = 0.42190E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4043
  2.3084  1.0299  1.1512  1.2661  1.2661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48573.49175216
  -Hartree energ DENC   =    -17749.92306131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.13371913
  PAW double counting   =    101193.54845350  -101187.72124101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.30048201
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83011030 eV

  energy without entropy =     -926.83011030  energy(sigma->0) =     -926.83011030


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




----------------------------------------- Iteration   25(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.08: real time    1.09

 eigenvalue-minimisations  :  3723
 total energy-change (2. order) : 0.1839799E-06  (-0.4417020E-06)
 number of electron     855.9999939 magnetization 
 augmentation part      122.1714764 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48573.49175216
  -Hartree energ DENC   =    -17749.91145677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.13274846
  PAW double counting   =    101193.62657435  -101187.79984674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.31063082
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83011012 eV

  energy without entropy =     -926.83011012  energy(sigma->0) =     -926.83011012


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




 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 -71.2708       2 -71.5717       3 -71.6926       4 -71.3851       5 -71.9131
       6 -71.2837       7 -71.2707       8 -71.5717       9 -71.6926      10 -71.3850
      11 -71.9131      12 -71.2837      13 -71.2707      14 -71.5717      15 -71.6926
      16 -71.3850      17 -71.9131      18 -71.2837      19 -71.3298      20 -71.9450
      21 -71.3737      22 -71.2525      23 -71.6907      24 -71.5137      25 -71.3298
      26 -71.9450      27 -71.3737      28 -71.2525      29 -71.6907      30 -71.5137
      31 -71.3298      32 -71.9450      33 -71.3737      34 -71.2525      35 -71.6907
      36 -71.5137      37 -71.4679      38 -71.8560      39 -71.8325      40 -71.5817
      41 -72.2127      42 -71.5597      43 -71.4679      44 -71.8560      45 -71.8325
      46 -71.5817      47 -72.2127      48 -71.5597      49 -71.4679      50 -71.8560
      51 -71.8325      52 -71.5817      53 -72.2126      54 -71.5597      55 -71.4640
      56 -71.8036      57 -71.7745      58 -71.5551      59 -72.2977      60 -71.5361
      61 -71.4641      62 -71.8036      63 -71.7745      64 -71.5552      65 -72.2977
      66 -71.5362      67 -71.4641      68 -71.8036      69 -71.7745      70 -71.5552
      71 -72.2977      72 -71.5361      73 -70.9309      74 -71.1680      75 -71.0507
      76 -71.4015      77 -71.0026      78 -44.3476      79 -44.6644      80 -44.5934
      81 -44.4616      82 -45.3359      83 -44.4290      84 -44.3476      85 -44.6645
      86 -44.5934      87 -44.4616      88 -45.3359      89 -44.4290      90 -44.3476
      91 -44.6644      92 -44.5934      93 -44.4616      94 -45.3359      95 -44.4291
      96 -44.8849      97 -45.2249      98 -44.6988      99 -44.7852     100 -45.1250
     101 -44.6243     102 -44.7206     103 -45.1957     104 -44.8555     105 -44.6111
     106 -45.1218     107 -44.7858     108 -86.2992     109 -86.6604     110 -86.6312
     111 -86.3975     112 -87.0233     113 -86.3734     114 -86.2992     115 -86.6604
     116 -86.6312     117 -86.3975     118 -87.0234     119 -86.3734     120 -86.2992
     121 -86.6604     122 -86.6312     123 -86.3975     124 -87.0233     125 -86.3734
     126 -35.7742     127 -36.2396     128 -35.7124     129 -35.6537     130 -35.8485
 
 
 
 E-fermi :   2.2655     XC(G=0):  -9.9341     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4680      2.00000
      2     -36.4674      2.00000
      3     -36.4674      2.00000
      4     -36.3436      2.00000
      5     -36.3055      2.00000
      6     -36.2499      2.00000
      7     -36.2415      2.00000
      8     -35.9931      2.00000
      9     -35.9669      2.00000
     10     -35.9070      2.00000
     11     -35.9033      2.00000
     12     -35.8288      2.00000
     13     -35.8085      2.00000
     14     -35.7936      2.00000
     15     -35.7906      2.00000
     16     -35.7906      2.00000
     17     -35.7416      2.00000
     18     -35.7299      2.00000
     19     -35.7232      2.00000
     20     -35.7198      2.00000
     21     -35.7198      2.00000
     22     -35.5863      2.00000
     23     -35.5836      2.00000
     24     -35.5836      2.00000
     25     -35.5547      2.00000
     26     -35.5520      2.00000
     27     -35.5520      2.00000
     28     -35.4732      2.00000
     29     -35.4705      2.00000
     30     -35.4705      2.00000
     31     -18.6902      2.00000
     32     -18.6902      2.00000
     33     -18.6891      2.00000
     34     -18.4141      2.00000
     35     -18.3700      2.00000
     36     -18.3700      2.00000
     37     -18.3587      2.00000
     38     -18.2961      2.00000
     39     -18.2961      2.00000
     40     -18.1298      2.00000
     41     -18.1043      2.00000
     42     -18.0748      2.00000
     43     -18.0748      2.00000
     44     -18.0458      2.00000
     45     -18.0458      2.00000
     46     -17.9967      2.00000
     47     -17.9160      2.00000
     48     -17.9160      2.00000
     49     -17.8123      2.00000
     50     -17.7669      2.00000
     51     -17.7560      2.00000
     52     -17.7560      2.00000
     53     -17.6235      2.00000
     54     -17.5876      2.00000
     55     -17.5554      2.00000
     56     -17.5554      2.00000
     57     -17.5341      2.00000
     58     -17.4992      2.00000
     59     -17.4992      2.00000
     60     -17.4407      2.00000
     61     -17.4407      2.00000
     62     -17.4102      2.00000
     63     -17.4102      2.00000
     64     -17.3408      2.00000
     65     -17.2895      2.00000
     66     -17.2892      2.00000
     67     -17.2892      2.00000
     68     -17.2535      2.00000
     69     -17.2535      2.00000
     70     -17.2432      2.00000
     71     -17.2240      2.00000
     72     -17.1997      2.00000
     73     -17.1445      2.00000
     74     -17.1187      2.00000
     75     -17.1155      2.00000
     76     -17.1155      2.00000
     77     -17.1000      2.00000
     78     -17.1000      2.00000
     79     -17.0903      2.00000
     80     -17.0497      2.00000
     81     -17.0437      2.00000
     82     -17.0437      2.00000
     83     -17.0170      2.00000
     84     -17.0170      2.00000
     85     -17.0000      2.00000
     86     -17.0000      2.00000
     87     -16.9878      2.00000
     88     -16.9830      2.00000
     89     -16.9830      2.00000
     90     -16.9518      2.00000
     91     -16.9336      2.00000
     92     -16.9336      2.00000
     93     -16.9292      2.00000
     94     -16.9206      2.00000
     95     -16.8975      2.00000
     96     -16.8975      2.00000
     97     -16.8878      2.00000
     98     -16.8878      2.00000
     99     -16.8671      2.00000
    100     -16.8627      2.00000
    101     -16.8627      2.00000
    102     -16.8626      2.00000
    103     -16.8236      2.00000
    104     -16.8236      2.00000
    105     -16.8077      2.00000
    106     -16.8077      2.00000
    107     -16.8051      2.00000
    108     -16.7911      2.00000
    109     -16.7777      2.00000
    110     -16.7610      2.00000
    111     -16.7610      2.00000
    112     -16.7370      2.00000
    113     -16.7275      2.00000
    114     -16.7275      2.00000
    115     -16.7270      2.00000
    116     -16.7138      2.00000
    117     -16.7138      2.00000
    118     -16.7034      2.00000
    119     -16.7034      2.00000
    120     -16.6792      2.00000
    121     -16.6792      2.00000
    122     -16.6427      2.00000
    123     -16.6427      2.00000
    124     -16.6205      2.00000
    125     -16.6140      2.00000
    126     -16.5995      2.00000
    127     -16.5995      2.00000
    128     -16.5877      2.00000
    129     -16.5847      2.00000
    130     -16.5847      2.00000
    131     -16.5084      2.00000
    132     -16.5084      2.00000
    133     -16.4865      2.00000
    134     -16.4700      2.00000
    135     -16.4700      2.00000
    136     -16.4402      2.00000
    137     -16.3829      2.00000
    138     -16.3829      2.00000
    139     -15.8408      2.00000
    140     -15.8408      2.00000
    141     -15.8208      2.00000
    142     -15.7276      2.00000
    143     -15.7276      2.00000
    144     -15.7062      2.00000
    145     -15.5066      2.00000
    146     -15.5066      2.00000
    147     -15.5026      2.00000
    148     -15.4545      2.00000
    149     -15.4437      2.00000
    150     -15.4437      2.00000
    151     -15.4225      2.00000
    152     -15.4225      2.00000
    153     -15.4147      2.00000
    154     -15.3562      2.00000
    155     -15.3348      2.00000
    156     -15.3348      2.00000
    157     -15.2756      2.00000
    158     -15.2657      2.00000
    159     -15.2657      2.00000
    160     -15.2366      2.00000
    161     -15.2353      2.00000
    162     -15.2353      2.00000
    163     -15.2281      2.00000
    164     -15.1999      2.00000
    165     -15.1999      2.00000
    166     -15.1961      2.00000
    167     -15.1819      2.00000
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    417       1.6814      2.00000
    418       1.7060      2.00000
    419       1.7249      2.00000
    420       1.7482      2.00000
    421       1.7624      2.00000
    422       1.7849      2.00000
    423       1.8022      2.00000
    424       1.8461      2.00000
    425       1.8968      2.00000
    426       1.9307      2.00000
    427       1.9594      2.00000
    428       2.0083      2.00000
    429       6.2616      0.00000
    430       7.6955      0.00000
    431       7.8569      0.00000
    432       7.8963      0.00000
    433       7.9129      0.00000
    434       8.0364      0.00000
    435       8.1584      0.00000
    436       8.2288      0.00000
    437       8.2627      0.00000
    438       8.3097      0.00000
    439       8.3766      0.00000
    440       8.4029      0.00000
    441       8.4950      0.00000
    442       8.4960      0.00000
    443       8.5262      0.00000
    444       8.5638      0.00000
    445       8.5982      0.00000
    446       8.6235      0.00000
    447       8.6378      0.00000
    448       8.6470      0.00000
    449       8.6761      0.00000
    450       8.6866      0.00000
    451       8.7341      0.00000
    452       8.7867      0.00000
    453       8.7932      0.00000
    454       8.8208      0.00000
    455       8.8415      0.00000
    456       8.8608      0.00000
    457       8.8748      0.00000
    458       8.8918      0.00000
    459       8.8980      0.00000
    460       8.9194      0.00000
    461       8.9438      0.00000
    462       8.9558      0.00000
    463       8.9897      0.00000
    464       9.0129      0.00000
    465       9.0239      0.00000
    466       9.0442      0.00000
    467       9.0644      0.00000
    468       9.0897      0.00000
    469       9.1111      0.00000
    470       9.1174      0.00000
    471       9.1337      0.00000
    472       9.1554      0.00000
    473       9.1693      0.00000
    474       9.1798      0.00000
    475       9.2041      0.00000
    476       9.2220      0.00000
    477       9.2273      0.00000
    478       9.2367      0.00000
    479       9.2556      0.00000
    480       9.2845      0.00000
    481       9.2925      0.00000
    482       9.3026      0.00000
    483       9.3113      0.00000
    484       9.3264      0.00000
    485       9.3539      0.00000
    486       9.3620      0.00000
    487       9.3749      0.00000
    488       9.3818      0.00000
    489       9.4007      0.00000
    490       9.4184      0.00000
    491       9.4330      0.00000
    492       9.4382      0.00000
    493       9.4745      0.00000
    494       9.4879      0.00000
    495       9.5033      0.00000
    496       9.5111      0.00000
    497       9.5174      0.00000
    498       9.5334      0.00000
    499       9.5405      0.00000
    500       9.5608      0.00000
    501       9.5681      0.00000
    502       9.5757      0.00000
    503       9.5899      0.00000
    504       9.6067      0.00000
    505       9.6198      0.00000
    506       9.6313      0.00000
    507       9.6513      0.00000
    508       9.6565      0.00000
    509       9.6612      0.00000
    510       9.6864      0.00000
    511       9.6904      0.00000
    512       9.7105      0.00000
    513       9.7188      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
 12.339 -15.026   0.023  -0.066  -0.043  -0.029   0.082   0.054
-15.026  18.318  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.518   0.026   0.020  10.239  -0.034  -0.026
 -0.066   0.083   0.026  -8.596  -0.053  -0.034  10.344   0.071
 -0.043   0.055   0.020  -0.053  -8.548  -0.026   0.071  10.280
 -0.029   0.037  10.239  -0.034  -0.026 -12.157   0.046   0.035
  0.082  -0.105  -0.034  10.344   0.071   0.046 -12.299  -0.095
  0.054  -0.069  -0.026   0.071  10.280   0.035  -0.095 -12.212
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.086   0.249   0.164  -0.037   0.110   0.072
  0.522   0.138  -0.080   0.233   0.153  -0.020   0.061   0.040
 -0.086  -0.080   2.211  -0.037  -0.043   0.262  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.080
  0.164   0.153  -0.043   0.112   2.262  -0.030   0.080   0.305
 -0.037  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.110   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.080   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16653.70788-16653.73477-15266.50599    -0.01451    -0.00038     0.00486
  Hartree  5667.87033  5667.85736  6414.19427    -0.00452    -0.00002     0.00163
  E(xc)   -4017.07620 -4017.07636 -4012.19190    -0.00012    -0.00000     0.00000
  Local   -2144.71127 -2144.67494 -4217.42512     0.01538     0.00037    -0.00611
  n-local -2152.57859 -2152.57882 -2168.74821     0.00054    -0.00001     0.00024
  augment  1156.35751  1156.35958  1158.85814     0.00103    -0.00000    -0.00000
  Kinetic 14973.04614 14973.04544 14923.17438     0.00036    -0.00006    -0.00031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.82016   -50.82272   -48.66464    -0.00183    -0.00010     0.00030
  in kB     -49.69566   -49.69816   -47.58784    -0.00179    -0.00010     0.00030
  external pressure =      -48.99 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 0.444E+01 0.107E+03   -.111E+03 0.490E+01 -.134E+03   0.175E+02 -.931E+01 0.268E+02   -.631E-06 -.226E-04 0.420E-03
   0.960E+02 0.868E+01 0.762E+02   -.114E+03 0.245E+00 -.104E+03   0.181E+02 -.891E+01 0.277E+02   0.513E-03 -.285E-03 0.153E-02
   0.131E+03 0.135E+02 0.126E+03   -.148E+03 -.324E+01 -.151E+03   0.175E+02 -.102E+02 0.254E+02   0.103E-02 0.599E-03 -.115E-02
   -.871E+02 0.184E+01 -.122E+03   0.103E+03 -.129E+02 0.149E+03   -.159E+02 0.110E+02 -.267E+02   0.183E-04 -.136E-03 0.574E-03
   -.150E+03 -.132E+02 -.761E+02   0.168E+03 0.345E+01 0.104E+03   -.180E+02 0.981E+01 -.277E+02   0.638E-03 0.489E-03 -.151E-02
   -.874E+02 -.139E+01 -.904E+02   0.104E+03 -.902E+01 0.118E+03   -.165E+02 0.104E+02 -.277E+02   0.205E-03 0.173E-03 0.174E-03
   -.506E+02 0.788E+02 0.107E+03   0.513E+02 -.986E+02 -.134E+03   -.696E+00 0.198E+02 0.268E+02   0.207E-04 0.102E-04 0.419E-03
   -.555E+02 0.788E+02 0.762E+02   0.569E+02 -.990E+02 -.104E+03   -.131E+01 0.201E+02 0.277E+02   -.103E-04 0.584E-03 0.153E-02
   -.770E+02 0.106E+03 0.126E+03   0.769E+02 -.127E+03 -.151E+03   0.134E+00 0.203E+02 0.254E+02   -.103E-02 0.586E-03 -.115E-02
   0.420E+02 -.764E+02 -.122E+03   -.404E+02 0.957E+02 0.149E+03   -.160E+01 -.193E+02 -.267E+02   0.108E-03 0.838E-04 0.574E-03
   0.866E+02 -.124E+03 -.761E+02   -.871E+02 0.144E+03 0.104E+03   0.532E+00 -.205E+02 -.277E+02   -.742E-03 0.310E-03 -.151E-02
   0.449E+02 -.750E+02 -.904E+02   -.441E+02 0.945E+02 0.118E+03   -.741E+00 -.195E+02 -.277E+02   -.253E-03 0.907E-04 0.175E-03
   -.429E+02 -.832E+02 0.107E+03   0.598E+02 0.937E+02 -.134E+03   -.168E+02 -.105E+02 0.268E+02   -.198E-04 0.120E-04 0.420E-03
   -.405E+02 -.875E+02 0.762E+02   0.573E+02 0.987E+02 -.104E+03   -.167E+02 -.112E+02 0.277E+02   -.501E-03 -.301E-03 0.153E-02
   -.537E+02 -.120E+03 0.126E+03   0.713E+02 0.130E+03 -.151E+03   -.176E+02 -.100E+02 0.254E+02   0.703E-05 -.119E-02 -.115E-02
   0.452E+02 0.745E+02 -.122E+03   -.627E+02 -.828E+02 0.149E+03   0.175E+02 0.827E+01 -.267E+02   -.127E-03 0.520E-04 0.575E-03
   0.637E+02 0.137E+03 -.761E+02   -.812E+02 -.147E+03 0.104E+03   0.175E+02 0.107E+02 -.277E+02   0.104E-03 -.797E-03 -.151E-02
   0.425E+02 0.763E+02 -.904E+02   -.597E+02 -.854E+02 0.118E+03   0.172E+02 0.910E+01 -.277E+02   0.474E-04 -.264E-03 0.176E-03
   -.939E+02 -.557E+01 0.918E+02   0.112E+03 -.355E+01 -.119E+03   -.178E+02 0.909E+01 0.273E+02   0.171E-03 0.235E-03 -.141E-03
   -.148E+03 -.135E+02 0.648E+02   0.167E+03 0.476E+01 -.920E+02   -.190E+02 0.873E+01 0.271E+02   0.375E-03 0.390E-03 0.127E-02
   -.933E+02 -.215E+01 0.125E+03   0.110E+03 -.755E+01 -.152E+03   -.172E+02 0.969E+01 0.264E+02   0.308E-04 0.666E-05 -.426E-03
   0.874E+02 0.298E+00 -.106E+03   -.104E+03 0.104E+02 0.134E+03   0.163E+02 -.106E+02 -.272E+02   -.203E-04 0.625E-05 -.510E-03
   0.116E+03 0.739E+01 -.127E+03   -.132E+03 0.394E+01 0.153E+03   0.164E+02 -.113E+02 -.261E+02   0.936E-03 0.535E-03 0.103E-02
   0.916E+02 0.536E+01 -.738E+02   -.109E+03 0.483E+01 0.102E+03   0.170E+02 -.102E+02 -.283E+02   0.583E-03 -.379E-03 -.146E-02
   0.518E+02 -.785E+02 0.918E+02   -.528E+02 0.985E+02 -.119E+03   0.101E+01 -.199E+02 0.273E+02   -.289E-03 0.301E-04 -.140E-03
   0.855E+02 -.121E+03 0.648E+02   -.875E+02 0.142E+03 -.920E+02   0.196E+01 -.209E+02 0.271E+02   -.527E-03 0.132E-03 0.126E-02
   0.485E+02 -.797E+02 0.125E+03   -.487E+02 0.994E+02 -.152E+03   0.194E+00 -.197E+02 0.264E+02   -.214E-04 0.233E-04 -.427E-03
   -.439E+02 0.755E+02 -.106E+03   0.429E+02 -.950E+02 0.134E+03   0.104E+01 0.195E+02 -.272E+02   0.578E-05 -.206E-04 -.511E-03
   -.642E+02 0.964E+02 -.127E+03   0.626E+02 -.116E+03 0.153E+03   0.159E+01 0.199E+02 -.261E+02   -.931E-03 0.542E-03 0.103E-02
   -.504E+02 0.766E+02 -.738E+02   0.501E+02 -.964E+02 0.102E+03   0.327E+00 0.198E+02 -.283E+02   0.363E-04 0.694E-03 -.146E-02
   0.421E+02 0.841E+02 0.918E+02   -.589E+02 -.949E+02 -.119E+03   0.167E+02 0.108E+02 0.273E+02   0.119E-03 -.265E-03 -.141E-03
   0.622E+02 0.135E+03 0.648E+02   -.793E+02 -.147E+03 -.920E+02   0.171E+02 0.121E+02 0.271E+02   0.152E-03 -.520E-03 0.127E-02
   0.448E+02 0.818E+02 0.125E+03   -.617E+02 -.918E+02 -.152E+03   0.170E+02 0.100E+02 0.264E+02   -.103E-04 -.295E-04 -.429E-03
   -.434E+02 -.758E+02 -.106E+03   0.608E+02 0.846E+02 0.134E+03   -.174E+02 -.883E+01 -.272E+02   0.147E-04 0.151E-04 -.510E-03
   -.514E+02 -.104E+03 -.127E+03   0.694E+02 0.112E+03 0.153E+03   -.180E+02 -.857E+01 -.261E+02   -.504E-05 -.108E-02 0.103E-02
   -.411E+02 -.820E+02 -.738E+02   0.585E+02 0.916E+02 0.102E+03   -.173E+02 -.960E+01 -.283E+02   -.619E-03 -.316E-03 -.146E-02
   -.637E+02 -.245E+02 0.107E+01   0.894E+02 0.436E+02 -.102E+01   -.257E+02 -.191E+02 -.372E-01   -.776E-04 -.383E-04 -.117E-03
   -.665E+02 -.223E+02 -.303E+02   0.924E+02 0.412E+02 0.300E+02   -.259E+02 -.190E+02 0.358E+00   -.409E-03 -.251E-03 0.160E-02
   -.676E+02 -.195E+02 0.306E+02   0.936E+02 0.383E+02 -.302E+02   -.260E+02 -.188E+02 -.409E+00   -.724E-03 -.163E-03 -.158E-02
   0.643E+02 0.248E+02 -.155E+02   -.902E+02 -.440E+02 0.155E+02   0.258E+02 0.192E+02 0.340E-01   0.199E-03 0.276E-03 -.192E-03
   0.545E+02 0.163E+02 -.311E+01   -.780E+02 -.382E+02 0.318E+01   0.236E+02 0.220E+02 -.649E-01   -.922E-03 0.103E-02 -.156E-04
   0.638E+02 0.239E+02 0.171E+02   -.895E+02 -.430E+02 -.169E+02   0.257E+02 0.191E+02 -.216E+00   0.247E-03 0.177E-03 0.183E-03
   0.531E+02 -.429E+02 0.107E+01   -.825E+02 0.556E+02 -.102E+01   0.294E+02 -.127E+02 -.373E-01   0.735E-04 -.497E-04 -.117E-03
   0.525E+02 -.464E+02 -.303E+02   -.819E+02 0.594E+02 0.300E+02   0.294E+02 -.130E+02 0.358E+00   0.423E-03 -.229E-03 0.160E-02
   0.507E+02 -.487E+02 0.306E+02   -.800E+02 0.619E+02 -.302E+02   0.293E+02 -.131E+02 -.409E+00   0.502E-03 -.545E-03 -.158E-02
   -.536E+02 0.433E+02 -.155E+02   0.832E+02 -.561E+02 0.155E+02   -.295E+02 0.127E+02 0.339E-01   -.337E-03 0.347E-04 -.193E-03
   -.413E+02 0.390E+02 -.311E+01   0.721E+02 -.485E+02 0.318E+01   -.308E+02 0.942E+01 -.649E-01   -.435E-03 -.132E-02 -.157E-04
   -.526E+02 0.433E+02 0.171E+02   0.820E+02 -.560E+02 -.169E+02   -.294E+02 0.127E+02 -.217E+00   -.276E-03 0.127E-03 0.183E-03
   0.107E+02 0.674E+02 0.107E+01   -.693E+01 -.992E+02 -.102E+01   -.372E+01 0.318E+02 -.374E-01   0.630E-05 0.880E-04 -.117E-03
   0.140E+02 0.687E+02 -.303E+02   -.105E+02 -.101E+03 0.300E+02   -.346E+01 0.319E+02 0.358E+00   -.136E-04 0.483E-03 0.160E-02
   0.169E+02 0.683E+02 0.306E+02   -.136E+02 -.100E+03 -.302E+02   -.326E+01 0.319E+02 -.409E+00   0.222E-03 0.709E-03 -.158E-02
   -.107E+02 -.681E+02 -.155E+02   0.698E+01 0.100E+03 0.155E+02   0.372E+01 -.319E+02 0.340E-01   0.139E-03 -.310E-03 -.193E-03
   -.131E+02 -.553E+02 -.311E+01   0.596E+01 0.867E+02 0.318E+01   0.724E+01 -.314E+02 -.648E-01   0.136E-02 0.282E-03 -.149E-04
   -.112E+02 -.672E+02 0.171E+02   0.747E+01 0.990E+02 -.169E+02   0.373E+01 -.318E+02 -.217E+00   0.291E-04 -.304E-03 0.183E-03
   -.857E+02 0.127E+02 0.383E+01   0.114E+03 0.206E+01 -.455E+01   -.285E+02 -.147E+02 0.716E+00   -.349E-04 -.181E-03 0.130E-04
   -.879E+02 0.170E+02 -.222E+02   0.116E+03 -.234E+01 0.209E+02   -.285E+02 -.147E+02 0.135E+01   0.362E-03 0.186E-03 0.968E-03
   -.899E+02 0.188E+02 0.270E+02   0.119E+03 -.425E+01 -.270E+02   -.287E+02 -.146E+02 0.385E-02   0.217E-03 -.141E-03 -.971E-03
   0.858E+02 -.130E+02 -.123E+02   -.114E+03 -.170E+01 0.113E+02   0.285E+02 0.147E+02 0.983E+00   0.510E-04 0.371E-04 0.105E-03
   0.706E+02 0.444E+01 -.135E+01   -.964E+02 -.211E+02 0.801E+00   0.258E+02 0.167E+02 0.561E+00   0.741E-03 0.199E-03 -.257E-04
   0.854E+02 -.120E+02 0.203E+02   -.114E+03 -.270E+01 -.208E+02   0.285E+02 0.147E+02 0.443E+00   0.603E-04 0.248E-03 -.313E-04
   0.318E+02 -.805E+02 0.383E+01   -.589E+02 0.978E+02 -.455E+01   0.270E+02 -.173E+02 0.716E+00   0.176E-03 0.586E-04 0.127E-04
   0.292E+02 -.846E+02 -.222E+02   -.561E+02 0.102E+03 0.209E+02   0.270E+02 -.173E+02 0.135E+01   -.344E-03 0.220E-03 0.967E-03
   0.286E+02 -.873E+02 0.270E+02   -.556E+02 0.105E+03 -.270E+02   0.270E+02 -.176E+02 0.384E-02   0.131E-04 0.257E-03 -.970E-03
   -.316E+02 0.809E+02 -.123E+02   0.586E+02 -.981E+02 0.113E+02   -.270E+02 0.173E+02 0.983E+00   -.588E-04 0.263E-04 0.105E-03
   -.391E+02 0.589E+02 -.135E+01   0.665E+02 -.730E+02 0.801E+00   -.274E+02 0.140E+02 0.561E+00   -.541E-03 0.541E-03 -.258E-04
   -.323E+02 0.800E+02 0.203E+02   0.593E+02 -.972E+02 -.208E+02   -.270E+02 0.173E+02 0.443E+00   -.247E-03 -.714E-04 -.314E-04
   0.538E+02 0.678E+02 0.383E+01   -.553E+02 -.999E+02 -.455E+01   0.151E+01 0.321E+02 0.716E+00   -.140E-03 0.122E-03 0.127E-04
   0.587E+02 0.676E+02 -.222E+02   -.602E+02 -.995E+02 0.209E+02   0.149E+01 0.320E+02 0.135E+01   -.194E-04 -.408E-03 0.967E-03
   0.613E+02 0.684E+02 0.270E+02   -.630E+02 -.101E+03 -.270E+02   0.173E+01 0.322E+02 0.387E-02   -.230E-03 -.118E-03 -.969E-03
   -.542E+02 -.678E+02 -.123E+02   0.557E+02 0.998E+02 0.113E+02   -.149E+01 -.320E+02 0.983E+00   0.713E-05 -.630E-04 0.105E-03
   -.315E+02 -.634E+02 -.135E+01   0.300E+02 0.940E+02 0.801E+00   0.158E+01 -.307E+02 0.561E+00   -.198E-03 -.738E-03 -.265E-04
   -.531E+02 -.680E+02 0.203E+02   0.546E+02 0.999E+02 -.208E+02   -.151E+01 -.320E+02 0.443E+00   0.185E-03 -.175E-03 -.309E-04
   -.167E-03 -.414E-03 0.297E+02   0.761E-04 0.488E-03 -.626E+02   0.101E-03 -.842E-04 0.329E+02   -.235E-06 0.216E-06 -.152E-03
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 -----------------------------------------------------------------------------------------------
   -.105E-02 -.135E-02 -.124E+03   -.792E-12 -.166E-12 0.654E-12   0.107E-02 0.132E-02 0.124E+03   0.557E-05 0.756E-05 0.444E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83973      0.68154      0.42368        -0.002490      0.028148     -0.003281
      2.83329      0.66563      7.35673        -0.055951      0.019850     -0.041566
      2.88930      0.70930     14.22852         0.045637      0.005150     -0.002201
      1.86265      7.53296      6.38712        -0.007218      0.002584     -0.026760
      2.08521      7.58847     13.26758        -0.029039      0.042603      0.037642
      1.87796      7.55412     20.19938         0.008817     -0.024568     -0.017465
      7.54207      2.11850      0.42368        -0.023189     -0.016042     -0.003034
      7.55907      2.12088      7.35673         0.010755     -0.058211     -0.041390
      7.49324      2.14755     14.22852        -0.027286      0.036916     -0.002238
     -2.67898      6.11903      6.38712         0.001373     -0.007665     -0.026895
     -2.83834      6.28402     13.26758        -0.022399     -0.046338      0.037716
     -2.70497      6.12171     20.19938         0.016923      0.019871     -0.017499
      3.94644      5.47236      0.42368         0.025578     -0.011937     -0.003201
      3.93589      5.48590      7.35673         0.045027      0.038417     -0.041361
      3.94570      5.41556     14.22852        -0.018347     -0.042104     -0.002198
      0.81634      2.89283      6.38712         0.005934      0.005025     -0.026918
      0.75313      2.67232     13.26757         0.051307      0.003793      0.037788
      0.82701      2.86898     20.19938        -0.025679      0.004661     -0.017495
      1.94244      7.59950      3.88535         0.024736     -0.029246     -0.003898
      2.13483      7.62661     10.81370        -0.027915      0.033544     -0.060839
      1.93099      7.58095     17.69560        -0.004740     -0.006496      0.013464
      2.90499      0.72689      2.92667        -0.002985      0.022180      0.006573
      2.94601      0.74467      9.85941         0.022911      0.008689      0.037700
      2.90533      0.70659     16.73325        -0.045588      0.025974      0.034203
     -2.77652      6.15487      3.88535         0.012962      0.035969     -0.003851
     -2.89619      6.30793     10.81370        -0.015098     -0.040946     -0.060808
     -2.75472      6.15423     17.69561         0.008074     -0.000988      0.013642
      7.47015      2.15235      2.92667        -0.017771     -0.013623      0.006600
      7.43425      2.17899      9.85941        -0.018986      0.015389      0.037810
      7.48757      2.16280     16.73325         0.000296     -0.052472      0.034182
      0.83407      2.79045      3.88535        -0.037729     -0.006817     -0.003990
      0.76135      2.61027     10.81370         0.043044      0.007460     -0.060793
      0.82372      2.80964     17.69561        -0.003251      0.007381      0.013501
      3.95308      5.39317      2.92667         0.020655     -0.008537      0.006525
      3.94797      5.34875      9.85941        -0.003832     -0.024156      0.037771
      3.93533      5.40303     16.73325         0.045338      0.026517      0.034266
     -0.84700      4.02646      1.67227        -0.010585     -0.007181      0.005413
     -0.84272      4.02863      8.61025        -0.005581      0.016188      0.051114
     -0.84556      4.03251     15.46665         0.016614      0.031571     -0.051950
      5.62182      4.24830      5.14080        -0.036500     -0.026369      0.018838
      5.60798      4.28425     12.03941        -0.007108      0.060683      0.002451
      5.62167      4.24777     18.93956        -0.039704     -0.024228     -0.009622
      1.71256      5.52565      1.67227         0.011311     -0.005437      0.005391
      1.70854      5.52827      8.61024        -0.011329     -0.012883      0.051119
      1.70660      5.52387     15.46665        -0.035652     -0.001389     -0.051933
      3.06212      2.74450      5.14079         0.040901     -0.018362      0.018825
      3.03790      2.71453     12.03941        -0.048853     -0.036521      0.002443
      3.06265      2.74463     18.93955         0.040958     -0.022373     -0.009636
     -0.86556      6.99270      1.67227        -0.000951      0.012521      0.005376
     -0.86582      6.98791      8.61024         0.016809     -0.003295      0.051168
     -0.86105      6.98844     15.46665         0.019033     -0.030194     -0.051949
      5.64430      1.27962      5.14080        -0.004541      0.044697      0.018843
      5.68236      1.27364     12.03940         0.056113     -0.024199      0.002470
      5.64392      1.28002     18.93956        -0.001105      0.046659     -0.009635
      5.02774      1.02939      1.62966        -0.022421      0.029407      0.000026
      5.04125      1.02189      8.53561        -0.065807     -0.032027      0.013742
      5.05100      1.01886     15.46201        -0.048746      0.000939     -0.016170
     -0.25254      7.24456      5.08325         0.032624     -0.004224      0.002729
     -0.07305      7.20434     12.00480        -0.039079      0.096699      0.009305
     -0.25121      7.24511     18.90806         0.034422     -0.024163     -0.004339
      6.14682      3.83945      1.62965        -0.014668     -0.033883      0.000106
      6.14655      3.85490      8.53561         0.060545     -0.040937      0.013694
      6.14430      3.86486     15.46201         0.023575     -0.042717     -0.016180
     -1.37163      4.43143      5.08325        -0.012540      0.030263      0.002717
     -1.42653      4.60698     12.00480        -0.064328     -0.082148      0.009291
     -1.37277      4.43231     18.90805         0.004068      0.041700     -0.004342
      3.15369      3.40357      1.62966         0.036666      0.004642      0.000041
      3.14044      3.39561      8.53562         0.005193      0.072955      0.013697
      3.13295      3.38869     15.46201         0.025200      0.041809     -0.016163
      1.62416      4.86884      5.08325        -0.019965     -0.025976      0.002705
      1.49958      4.73351     12.00480         0.103295     -0.014769      0.009287
      1.62396      4.86741     18.90806        -0.038102     -0.017693     -0.004347
      0.00000     -0.00000      1.89919         0.000010     -0.000009      0.003170
     -4.77607      8.27241     15.78613        -0.000005      0.000000      0.012143
     -0.00000      0.00000      5.36321        -0.000008      0.000000      0.062483
      0.00000     -0.00000      8.76762         0.000004     -0.000001      0.030542
     -0.00000      0.00000     19.17190        -0.000006      0.000010     -0.050461
      1.19697      2.07198      1.65243        -0.016249      0.000136      0.002254
      1.18900      2.06125      8.51578         0.005999      0.001278     -0.010125
      1.18784      2.03652     15.52176        -0.002616     -0.008725      0.015383
      3.58131      6.20051      5.09026         0.002500     -0.001772     -0.003353
      3.48155      5.91698     12.03634        -0.030806     -0.009133     -0.003880
      3.57781      6.19853     18.95118         0.005560     -0.000367      0.006361
      7.15929      0.00062      1.65243         0.008007     -0.014094      0.002247
      7.17257     -0.00092      8.51578        -0.004138      0.004562     -0.010119
      7.19456      0.01044     15.52176         0.008870      0.002088      0.015397
      2.39169      0.00125      5.09026         0.000303      0.003042     -0.003342
      2.68712      0.05662     12.03633         0.023311     -0.022086     -0.003871
      2.39516     -0.00078     18.95118        -0.002466      0.004955      0.006349
     -3.58018      6.19982      1.65243         0.008210      0.014011      0.002262
     -3.58549      6.21208      8.51578        -0.001888     -0.005858     -0.010136
     -3.60632      6.22545     15.52176        -0.006245      0.006635      0.015400
     -1.19693      2.07065      5.09026        -0.002778     -0.001278     -0.003338
     -1.39260      2.29881     12.03634         0.007487      0.031247     -0.003894
     -1.19690      2.07467     18.95118        -0.003074     -0.004642      0.006383
     -0.00000      5.51494      6.81371        -0.000010     -0.000000      0.011005
     -0.00000      5.51494     13.80557         0.000004     -0.000000      0.013082
     -0.00000      5.51494     20.67877         0.000012      0.000005      0.020258
      4.77608      2.75747      6.80189        -0.000008     -0.000013     -0.031726
      4.77608      2.75747     13.78722        -0.000009      0.000002      0.055016
      4.77608      2.75747     20.65553        -0.000003     -0.000005      0.004985
      4.77608      2.75747      3.38106        -0.000032     -0.000024      0.005359
      4.77608      2.75747     10.25738        -0.000003     -0.000011     -0.057453
      4.77608      2.75747     17.24370         0.000001      0.000009      0.022623
      0.00000      5.51494      3.35903        -0.000014      0.000014     -0.024272
      0.00000      5.51494     10.24522         0.000002     -0.000006     -0.020615
     -0.00000      5.51494     17.22022         0.000013      0.000018      0.003586
      3.67232      0.25285      1.66345         0.031458     -0.098030     -0.014985
      3.68180      0.24866      8.58147         0.143002      0.017136     -0.065836
      3.69079      0.24942     15.48376         0.107240      0.016405      0.040521
      1.10363      8.02096      5.11976        -0.032372     -0.014935     -0.013087
      1.26115      8.03313     12.03119         0.059776     -0.034084      0.016122
      1.10527      8.02111     18.93925        -0.023294      0.001114      0.019931
      7.49702      3.05390      1.66345         0.069947      0.075872     -0.015331
      7.49591      3.06421      8.58147        -0.086147      0.115161     -0.066041
      7.49076      3.07161     15.48376        -0.067833      0.084747      0.040595
     -2.72210      5.21770      5.11976         0.029054     -0.020180     -0.012996
     -2.81139      5.34804     12.03119        -0.000186      0.068671      0.016058
     -2.72303      5.21904     18.93926         0.009981     -0.020413      0.019784
      3.15889      4.96566      1.66345        -0.100509      0.021900     -0.015046
      3.15052      4.95954      8.58147        -0.056553     -0.132280     -0.066041
      3.14668      4.95138     15.48376        -0.039494     -0.101177      0.040437
      1.61846      3.30616      5.11975         0.003287      0.035218     -0.012795
      1.55024      3.16366     12.03119        -0.059539     -0.034386      0.015985
      1.61777      3.30467     18.93925         0.012611      0.019537      0.019939
     -0.00000      0.00000      6.34224        -0.000001      0.000000     -0.046944
      0.00000     -0.00000      9.74402         0.000002      0.000001     -0.048166
     -0.00000      0.00000     20.15025        -0.000003      0.000001      0.024118
     -4.77608      8.27241      2.87771         0.000000     -0.000001     -0.008774
     -4.77607      8.27241     16.76458        -0.000001      0.000002      0.066623
 -----------------------------------------------------------------------------------
    total drift:                                0.000029     -0.000023     -0.001069


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.83011012 eV

  energy  without entropy=     -926.83011012  energy(sigma->0) =     -926.83011012
 
 d Force = 0.4940949E-03[ 0.520E-04, 0.936E-03]  d Energy = 0.5027524E-03-0.866E-05
 d Force =-0.2648258E+01[-0.266E+01,-0.264E+01]  d Ewald  =-0.2648258E+01 0.219E-06


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60906.64 KBytes
  max/ min on nodes  :       5701.98       4752.06

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   11.17: real time   11.23


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.46
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.1454685E-02  (-0.4124229E+00)
 number of electron     855.9999931 magnetization 
 augmentation part      122.1770511 magnetization 

 Broyden mixing:
  rms(total) = 0.49448E-01    rms(broyden)= 0.49194E-01
  rms(prec ) = 0.50181E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48566.50397764
  -Hartree energ DENC   =    -17755.33358813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.18918321
  PAW double counting   =    101193.86312925  -101188.03716665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.93048922
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82865562 eV

  energy without entropy =     -926.82865562  energy(sigma->0) =     -926.82865562


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




----------------------------------------- Iteration   26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.9482083E-02  (-0.1098046E-01)
 number of electron     855.9999931 magnetization 
 augmentation part      122.1760791 magnetization 

 Broyden mixing:
  rms(total) = 0.20157E-01    rms(broyden)= 0.20080E-01
  rms(prec ) = 0.21177E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9314
  0.9314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48566.50397764
  -Hartree energ DENC   =    -17756.07305793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24077372
  PAW double counting   =    101270.40040364  -101264.57658001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.24995303
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83813770 eV

  energy without entropy =     -926.83813770  energy(sigma->0) =     -926.83813770


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




----------------------------------------- Iteration   26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.86: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.27: real time    1.27

 eigenvalue-minimisations  :  4974
 total energy-change (2. order) : 0.9574047E-03  (-0.3172900E-03)
 number of electron     855.9999931 magnetization 
 augmentation part      122.1772562 magnetization 

 Broyden mixing:
  rms(total) = 0.12792E-01    rms(broyden)= 0.12783E-01
  rms(prec ) = 0.13456E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6000
  1.0263  2.1737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48566.50397764
  -Hartree energ DENC   =    -17756.17697843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24469608
  PAW double counting   =    101283.54067847  -101277.73074165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.13511067
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83718030 eV

  energy without entropy =     -926.83718030  energy(sigma->0) =     -926.83718030


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




----------------------------------------- Iteration   26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.13: real time    1.13

 eigenvalue-minimisations  :  4205
 total energy-change (2. order) : 0.1152124E-03  (-0.2980276E-03)
 number of electron     855.9999931 magnetization 
 augmentation part      122.1794737 magnetization 

 Broyden mixing:
  rms(total) = 0.51285E-02    rms(broyden)= 0.51217E-02
  rms(prec ) = 0.54396E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3284
  1.9190  1.0330  1.0330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48566.50397764
  -Hartree energ DENC   =    -17756.26013845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24599006
  PAW double counting   =    101303.48182810  -101297.69890958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.02611113
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83706508 eV

  energy without entropy =     -926.83706508  energy(sigma->0) =     -926.83706508


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




----------------------------------------- Iteration   26(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.97: real time    0.98
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.37: real time    1.38

 eigenvalue-minimisations  :  5473
 total energy-change (2. order) : 0.9619954E-04  (-0.2412087E-04)
 number of electron     855.9999931 magnetization 
 augmentation part      122.1791473 magnetization 

 Broyden mixing:
  rms(total) = 0.19126E-02    rms(broyden)= 0.19118E-02
  rms(prec ) = 0.19814E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3777
  2.2198  1.1831  1.1831  0.9246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48566.50397764
  -Hartree energ DENC   =    -17756.28364464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24865378
  PAW double counting   =    101305.53939094  -101299.75833171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.00331316
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83696888 eV

  energy without entropy =     -926.83696888  energy(sigma->0) =     -926.83696888


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




----------------------------------------- Iteration   26(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.08: real time    1.08
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.48: real time    1.48

 eigenvalue-minimisations  :  6046
 total energy-change (2. order) :-0.4536298E-05  (-0.9131748E-05)
 number of electron     855.9999931 magnetization 
 augmentation part      122.1787154 magnetization 

 Broyden mixing:
  rms(total) = 0.11060E-02    rms(broyden)= 0.11048E-02
  rms(prec ) = 0.11766E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4009
  2.4184  1.0350  1.0350  1.2580  1.2580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48566.50397764
  -Hartree energ DENC   =    -17756.28898374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24968123
  PAW double counting   =    101310.23612630  -101304.46023604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.99383708
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83697342 eV

  energy without entropy =     -926.83697342  energy(sigma->0) =     -926.83697342


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




----------------------------------------- Iteration   26(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.92: real time    0.93
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.33: real time    1.34

 eigenvalue-minimisations  :  5164
 total energy-change (2. order) :-0.4233152E-06  (-0.4340139E-05)
 number of electron     855.9999931 magnetization 
 augmentation part      122.1788987 magnetization 

 Broyden mixing:
  rms(total) = 0.71782E-03    rms(broyden)= 0.71737E-03
  rms(prec ) = 0.76211E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4346
  2.4512  2.1459  0.9922  0.9922  1.0129  1.0129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48566.50397764
  -Hartree energ DENC   =    -17756.26560494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24800678
  PAW double counting   =    101310.74667374  -101304.97219966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.01412569
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83697384 eV

  energy without entropy =     -926.83697384  energy(sigma->0) =     -926.83697384


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




----------------------------------------- Iteration   26(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.80: real time    0.80
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.20: real time    1.20

 eigenvalue-minimisations  :  4429
 total energy-change (2. order) : 0.1064211E-05  (-0.1146258E-05)
 number of electron     855.9999931 magnetization 
 augmentation part      122.1787889 magnetization 

 Broyden mixing:
  rms(total) = 0.11446E-03    rms(broyden)= 0.11402E-03
  rms(prec ) = 0.12443E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3891
  2.5056  1.9091  1.2069  1.2069  0.9184  0.9882  0.9882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48566.50397764
  -Hartree energ DENC   =    -17756.26290434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24810691
  PAW double counting   =    101311.41197695  -101305.63918065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.01524756
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83697278 eV

  energy without entropy =     -926.83697278  energy(sigma->0) =     -926.83697278


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




----------------------------------------- Iteration   26(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.48: real time    0.48
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.83: real time    0.84

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.1319859E-07  (-0.4370914E-07)
 number of electron     855.9999931 magnetization 
 augmentation part      122.1787889 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48566.50397764
  -Hartree energ DENC   =    -17756.26460445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24815901
  PAW double counting   =    101311.27431548  -101305.50191103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.01320772
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83697279 eV

  energy without entropy =     -926.83697279  energy(sigma->0) =     -926.83697279


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




 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 -71.2673       2 -71.5697       3 -71.6812       4 -71.3852       5 -71.9145
       6 -71.2854       7 -71.2672       8 -71.5698       9 -71.6812      10 -71.3852
      11 -71.9145      12 -71.2854      13 -71.2673      14 -71.5698      15 -71.6812
      16 -71.3852      17 -71.9144      18 -71.2854      19 -71.3304      20 -71.9431
      21 -71.3711      22 -71.2458      23 -71.6775      24 -71.5095      25 -71.3304
      26 -71.9431      27 -71.3711      28 -71.2458      29 -71.6775      30 -71.5095
      31 -71.3304      32 -71.9431      33 -71.3711      34 -71.2458      35 -71.6775
      36 -71.5095      37 -71.4830      38 -71.8565      39 -71.8303      40 -71.5812
      41 -72.2071      42 -71.5613      43 -71.4830      44 -71.8565      45 -71.8303
      46 -71.5812      47 -72.2071      48 -71.5613      49 -71.4830      50 -71.8565
      51 -71.8303      52 -71.5812      53 -72.2071      54 -71.5613      55 -71.4599
      56 -71.8155      57 -71.7807      58 -71.5608      59 -72.2971      60 -71.5388
      61 -71.4599      62 -71.8155      63 -71.7807      64 -71.5608      65 -72.2970
      66 -71.5388      67 -71.4599      68 -71.8155      69 -71.7807      70 -71.5609
      71 -72.2970      72 -71.5388      73 -70.9305      74 -71.1672      75 -71.0498
      76 -71.4014      77 -71.0025      78 -44.3479      79 -44.6653      80 -44.5935
      81 -44.4598      82 -45.3371      83 -44.4271      84 -44.3479      85 -44.6653
      86 -44.5935      87 -44.4598      88 -45.3372      89 -44.4271      90 -44.3479
      91 -44.6653      92 -44.5935      93 -44.4597      94 -45.3371      95 -44.4271
      96 -44.8875      97 -45.2306      98 -44.7087      99 -44.7870     100 -45.1299
     101 -44.6208     102 -44.7147     103 -45.2018     104 -44.8556     105 -44.6233
     106 -45.1306     107 -44.7864     108 -86.2983     109 -86.6570     110 -86.6233
     111 -86.3978     112 -87.0181     113 -86.3724     114 -86.2983     115 -86.6570
     116 -86.6233     117 -86.3978     118 -87.0181     119 -86.3724     120 -86.2983
     121 -86.6570     122 -86.6233     123 -86.3978     124 -87.0180     125 -86.3725
     126 -35.7880     127 -36.2498     128 -35.7027     129 -35.6554     130 -35.8407
 
 
 
 E-fermi :   2.2646     XC(G=0):  -9.9337     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4688      2.00000
      2     -36.4681      2.00000
      3     -36.4681      2.00000
      4     -36.3491      2.00000
      5     -36.3110      2.00000
      6     -36.2582      2.00000
      7     -36.2458      2.00000
      8     -35.9957      2.00000
      9     -35.9672      2.00000
     10     -35.9089      2.00000
     11     -35.9038      2.00000
     12     -35.8231      2.00000
     13     -35.8183      2.00000
     14     -35.7944      2.00000
     15     -35.7915      2.00000
     16     -35.7915      2.00000
     17     -35.7420      2.00000
     18     -35.7382      2.00000
     19     -35.7233      2.00000
     20     -35.7199      2.00000
     21     -35.7199      2.00000
     22     -35.5846      2.00000
     23     -35.5818      2.00000
     24     -35.5818      2.00000
     25     -35.5529      2.00000
     26     -35.5501      2.00000
     27     -35.5501      2.00000
     28     -35.4734      2.00000
     29     -35.4707      2.00000
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    270      -2.1503      2.00000
    271      -2.1134      2.00000
    272      -2.0621      2.00000
    273      -1.9523      2.00000
    274      -1.6451      2.00000
    275      -1.3482      2.00000
    276      -1.2764      2.00000
    277      -1.2055      2.00000
    278      -1.1412      2.00000
    279      -1.1363      2.00000
    280      -1.0672      2.00000
    281      -1.0096      2.00000
    282      -0.9680      2.00000
    283      -0.9172      2.00000
    284      -0.9030      2.00000
    285      -0.8468      2.00000
    286      -0.8423      2.00000
    287      -0.8211      2.00000
    288      -0.8107      2.00000
    289      -0.8076      2.00000
    290      -0.7838      2.00000
    291      -0.7657      2.00000
    292      -0.7391      2.00000
    293      -0.7251      2.00000
    294      -0.7064      2.00000
    295      -0.6936      2.00000
    296      -0.6799      2.00000
    297      -0.6593      2.00000
    298      -0.6323      2.00000
    299      -0.6033      2.00000
    300      -0.5944      2.00000
    301      -0.5820      2.00000
    302      -0.5502      2.00000
    303      -0.5434      2.00000
    304      -0.5275      2.00000
    305      -0.5025      2.00000
    306      -0.4797      2.00000
    307      -0.4417      2.00000
    308      -0.4317      2.00000
    309      -0.4209      2.00000
    310      -0.4146      2.00000
    311      -0.3904      2.00000
    312      -0.3786      2.00000
    313      -0.3649      2.00000
    314      -0.3521      2.00000
    315      -0.3425      2.00000
    316      -0.3278      2.00000
    317      -0.3138      2.00000
    318      -0.3008      2.00000
    319      -0.2907      2.00000
    320      -0.2801      2.00000
    321      -0.2622      2.00000
    322      -0.2466      2.00000
    323      -0.2374      2.00000
    324      -0.2194      2.00000
    325      -0.2035      2.00000
    326      -0.1897      2.00000
    327      -0.1767      2.00000
    328      -0.1656      2.00000
    329      -0.1605      2.00000
    330      -0.1272      2.00000
    331      -0.1011      2.00000
    332      -0.0605      2.00000
    333      -0.0419      2.00000
    334      -0.0371      2.00000
    335      -0.0291      2.00000
    336      -0.0092      2.00000
    337       0.0179      2.00000
    338       0.0244      2.00000
    339       0.0371      2.00000
    340       0.0715      2.00000
    341       0.1039      2.00000
    342       0.1225      2.00000
    343       0.1528      2.00000
    344       0.1643      2.00000
    345       0.1841      2.00000
    346       0.1964      2.00000
    347       0.2163      2.00000
    348       0.2309      2.00000
    349       0.2663      2.00000
    350       0.2985      2.00000
    351       0.3044      2.00000
    352       0.3421      2.00000
    353       0.3636      2.00000
    354       0.3851      2.00000
    355       0.4147      2.00000
    356       0.4393      2.00000
    357       0.4539      2.00000
    358       0.4873      2.00000
    359       0.5119      2.00000
    360       0.5221      2.00000
    361       0.5872      2.00000
    362       0.6108      2.00000
    363       0.6461      2.00000
    364       0.6699      2.00000
    365       0.6831      2.00000
    366       0.7266      2.00000
    367       0.7673      2.00000
    368       0.8347      2.00000
    369       0.8490      2.00000
    370       0.8773      2.00000
    371       0.8840      2.00000
    372       0.9373      2.00000
    373       0.9466      2.00000
    374       0.9628      2.00000
    375       1.0068      2.00000
    376       1.0444      2.00000
    377       1.0548      2.00000
    378       1.0727      2.00000
    379       1.0825      2.00000
    380       1.1247      2.00000
    381       1.1390      2.00000
    382       1.1494      2.00000
    383       1.1833      2.00000
    384       1.1876      2.00000
    385       1.2069      2.00000
    386       1.2148      2.00000
    387       1.2262      2.00000
    388       1.2399      2.00000
    389       1.2489      2.00000
    390       1.2781      2.00000
    391       1.2816      2.00000
    392       1.3082      2.00000
    393       1.3234      2.00000
    394       1.3448      2.00000
    395       1.3524      2.00000
    396       1.3548      2.00000
    397       1.3739      2.00000
    398       1.3884      2.00000
    399       1.4049      2.00000
    400       1.4252      2.00000
    401       1.4353      2.00000
    402       1.4399      2.00000
    403       1.4618      2.00000
    404       1.4714      2.00000
    405       1.4811      2.00000
    406       1.4937      2.00000
    407       1.5195      2.00000
    408       1.5359      2.00000
    409       1.5613      2.00000
    410       1.5726      2.00000
    411       1.5819      2.00000
    412       1.5824      2.00000
    413       1.6100      2.00000
    414       1.6270      2.00000
    415       1.6567      2.00000
    416       1.6734      2.00000
    417       1.6823      2.00000
    418       1.7052      2.00000
    419       1.7262      2.00000
    420       1.7478      2.00000
    421       1.7616      2.00000
    422       1.7837      2.00000
    423       1.8030      2.00000
    424       1.8455      2.00000
    425       1.8986      2.00000
    426       1.9292      2.00000
    427       1.9594      2.00000
    428       2.0108      2.00000
    429       6.2659      0.00000
    430       7.6979      0.00000
    431       7.8583      0.00000
    432       7.8947      0.00000
    433       7.9131      0.00000
    434       8.0385      0.00000
    435       8.1537      0.00000
    436       8.2294      0.00000
    437       8.2637      0.00000
    438       8.3107      0.00000
    439       8.3774      0.00000
    440       8.4023      0.00000
    441       8.4946      0.00000
    442       8.4955      0.00000
    443       8.5236      0.00000
    444       8.5640      0.00000
    445       8.5980      0.00000
    446       8.6242      0.00000
    447       8.6361      0.00000
    448       8.6468      0.00000
    449       8.6757      0.00000
    450       8.6875      0.00000
    451       8.7337      0.00000
    452       8.7861      0.00000
    453       8.7925      0.00000
    454       8.8205      0.00000
    455       8.8416      0.00000
    456       8.8605      0.00000
    457       8.8749      0.00000
    458       8.8910      0.00000
    459       8.8985      0.00000
    460       8.9193      0.00000
    461       8.9434      0.00000
    462       8.9547      0.00000
    463       8.9891      0.00000
    464       9.0126      0.00000
    465       9.0236      0.00000
    466       9.0443      0.00000
    467       9.0645      0.00000
    468       9.0900      0.00000
    469       9.1106      0.00000
    470       9.1164      0.00000
    471       9.1333      0.00000
    472       9.1553      0.00000
    473       9.1679      0.00000
    474       9.1794      0.00000
    475       9.2045      0.00000
    476       9.2226      0.00000
    477       9.2267      0.00000
    478       9.2375      0.00000
    479       9.2561      0.00000
    480       9.2851      0.00000
    481       9.2920      0.00000
    482       9.3034      0.00000
    483       9.3114      0.00000
    484       9.3257      0.00000
    485       9.3539      0.00000
    486       9.3599      0.00000
    487       9.3751      0.00000
    488       9.3814      0.00000
    489       9.4005      0.00000
    490       9.4171      0.00000
    491       9.4328      0.00000
    492       9.4381      0.00000
    493       9.4744      0.00000
    494       9.4889      0.00000
    495       9.5025      0.00000
    496       9.5109      0.00000
    497       9.5170      0.00000
    498       9.5335      0.00000
    499       9.5392      0.00000
    500       9.5613      0.00000
    501       9.5671      0.00000
    502       9.5761      0.00000
    503       9.5877      0.00000
    504       9.6059      0.00000
    505       9.6193      0.00000
    506       9.6305      0.00000
    507       9.6497      0.00000
    508       9.6561      0.00000
    509       9.6613      0.00000
    510       9.6855      0.00000
    511       9.6891      0.00000
    512       9.7096      0.00000
    513       9.7176      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
 12.339 -15.025   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.025  18.317  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.517   0.026   0.020  10.238  -0.034  -0.026
 -0.065   0.083   0.026  -8.595  -0.053  -0.034  10.343   0.071
 -0.043   0.055   0.020  -0.053  -8.547  -0.026   0.071  10.279
 -0.029   0.037  10.238  -0.034  -0.026 -12.156   0.046   0.035
  0.082  -0.105  -0.034  10.343   0.071   0.046 -12.297  -0.095
  0.054  -0.069  -0.026   0.071  10.279   0.035  -0.095 -12.211
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.086   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.081   0.233   0.153  -0.020   0.061   0.040
 -0.086  -0.081   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.379   0.112  -0.036   0.379   0.080
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.080   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16646.81562-16646.83582-15273.30979    -0.00584     0.00070     0.00172
  Hartree  5671.65797  5671.64615  6412.96475    -0.00262     0.00017     0.00088
  E(xc)   -4017.21267 -4017.21284 -4012.33205    -0.00012     0.00000     0.00000
  Local   -2155.21962 -2155.19057 -4210.00915     0.00553    -0.00082    -0.00244
  n-local -2152.30855 -2152.30813 -2169.00985     0.00110     0.00003     0.00002
  augment  1156.41530  1156.41738  1158.91950     0.00098    -0.00000    -0.00000
  Kinetic 14973.47167 14973.47057 14924.23196    -0.00023    -0.00010    -0.00017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.03173   -50.03346   -48.56483    -0.00119    -0.00002     0.00001
  in kB     -48.92468   -48.92637   -47.49024    -0.00117    -0.00002     0.00001
  external pressure =      -48.45 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 0.445E+01 0.107E+03   -.111E+03 0.494E+01 -.134E+03   0.175E+02 -.938E+01 0.267E+02   0.197E-04 -.696E-04 0.485E-04
   0.964E+02 0.895E+01 0.755E+02   -.115E+03 -.739E-01 -.103E+03   0.181E+02 -.886E+01 0.277E+02   -.803E-04 0.495E-04 0.625E-03
   0.131E+03 0.141E+02 0.126E+03   -.148E+03 -.380E+01 -.152E+03   0.174E+02 -.103E+02 0.254E+02   -.727E-03 -.229E-03 -.103E-02
   -.872E+02 0.192E+01 -.123E+03   0.103E+03 -.130E+02 0.149E+03   -.159E+02 0.111E+02 -.266E+02   0.384E-04 0.424E-05 0.607E-03
   -.151E+03 -.122E+02 -.759E+02   0.169E+03 0.250E+01 0.104E+03   -.180E+02 0.977E+01 -.277E+02   0.536E-04 -.527E-03 -.318E-03
   -.874E+02 -.138E+01 -.906E+02   0.104E+03 -.903E+01 0.118E+03   -.166E+02 0.104E+02 -.277E+02   -.921E-04 -.867E-04 0.375E-03
   -.506E+02 0.788E+02 0.107E+03   0.512E+02 -.986E+02 -.134E+03   -.631E+00 0.199E+02 0.267E+02   0.501E-04 0.504E-04 0.486E-04
   -.560E+02 0.790E+02 0.755E+02   0.573E+02 -.992E+02 -.103E+03   -.138E+01 0.201E+02 0.277E+02   -.523E-05 -.937E-04 0.626E-03
   -.777E+02 0.106E+03 0.126E+03   0.774E+02 -.126E+03 -.152E+03   0.238E+00 0.202E+02 0.254E+02   0.562E-03 -.515E-03 -.103E-02
   0.420E+02 -.765E+02 -.123E+03   -.403E+02 0.958E+02 0.149E+03   -.163E+01 -.193E+02 -.266E+02   -.238E-04 0.313E-04 0.608E-03
   0.860E+02 -.124E+03 -.759E+02   -.865E+02 0.145E+03 0.104E+03   0.558E+00 -.205E+02 -.277E+02   0.428E-03 0.310E-03 -.319E-03
   0.449E+02 -.750E+02 -.906E+02   -.442E+02 0.946E+02 0.118E+03   -.719E+00 -.195E+02 -.277E+02   0.121E-03 -.354E-04 0.375E-03
   -.429E+02 -.832E+02 0.107E+03   0.598E+02 0.937E+02 -.134E+03   -.169E+02 -.105E+02 0.267E+02   -.697E-04 0.184E-04 0.477E-04
   -.405E+02 -.880E+02 0.755E+02   0.572E+02 0.993E+02 -.103E+03   -.167E+02 -.113E+02 0.277E+02   0.809E-04 0.451E-04 0.627E-03
   -.532E+02 -.120E+03 0.126E+03   0.708E+02 0.130E+03 -.152E+03   -.176E+02 -.991E+01 0.254E+02   0.164E-03 0.745E-03 -.103E-02
   0.453E+02 0.746E+02 -.123E+03   -.628E+02 -.828E+02 0.149E+03   0.175E+02 0.825E+01 -.266E+02   -.143E-04 -.343E-04 0.608E-03
   0.648E+02 0.137E+03 -.759E+02   -.822E+02 -.147E+03 0.104E+03   0.175E+02 0.107E+02 -.277E+02   -.483E-03 0.217E-03 -.318E-03
   0.425E+02 0.764E+02 -.906E+02   -.598E+02 -.855E+02 0.118E+03   0.173E+02 0.914E+01 -.277E+02   -.292E-04 0.123E-03 0.375E-03
   -.939E+02 -.557E+01 0.918E+02   0.112E+03 -.353E+01 -.119E+03   -.178E+02 0.907E+01 0.272E+02   -.192E-03 -.883E-04 -.127E-03
   -.148E+03 -.125E+02 0.647E+02   0.167E+03 0.379E+01 -.919E+02   -.190E+02 0.870E+01 0.272E+02   0.120E-04 -.471E-03 0.221E-04
   -.933E+02 -.200E+01 0.126E+03   0.110E+03 -.773E+01 -.152E+03   -.172E+02 0.973E+01 0.264E+02   0.656E-04 0.786E-05 -.350E-03
   0.873E+02 0.363E+00 -.106E+03   -.104E+03 0.103E+02 0.134E+03   0.163E+02 -.107E+02 -.272E+02   0.507E-04 -.691E-04 0.502E-05
   0.116E+03 0.801E+01 -.127E+03   -.132E+03 0.335E+01 0.153E+03   0.163E+02 -.114E+02 -.260E+02   -.421E-03 -.186E-03 0.537E-03
   0.919E+02 0.568E+01 -.733E+02   -.109E+03 0.446E+01 0.102E+03   0.170E+02 -.101E+02 -.282E+02   -.226E-03 0.586E-04 -.286E-03
   0.518E+02 -.785E+02 0.918E+02   -.528E+02 0.985E+02 -.119E+03   0.105E+01 -.200E+02 0.272E+02   0.172E-03 -.122E-03 -.126E-03
   0.847E+02 -.122E+03 0.647E+02   -.867E+02 0.143E+03 -.919E+02   0.195E+01 -.208E+02 0.272E+02   0.401E-03 0.245E-03 0.234E-04
   0.484E+02 -.798E+02 0.126E+03   -.485E+02 0.995E+02 -.152E+03   0.155E+00 -.197E+02 0.264E+02   -.399E-04 0.519E-04 -.350E-03
   -.440E+02 0.755E+02 -.106E+03   0.429E+02 -.949E+02 0.134E+03   0.110E+01 0.195E+02 -.272E+02   0.332E-04 0.779E-04 0.495E-05
   -.648E+02 0.962E+02 -.127E+03   0.631E+02 -.116E+03 0.153E+03   0.167E+01 0.198E+02 -.260E+02   0.373E-03 -.272E-03 0.534E-03
   -.509E+02 0.768E+02 -.733E+02   0.506E+02 -.966E+02 0.102E+03   0.252E+00 0.198E+02 -.282E+02   0.618E-04 -.224E-03 -.287E-03
   0.421E+02 0.841E+02 0.918E+02   -.589E+02 -.950E+02 -.119E+03   0.168E+02 0.109E+02 0.272E+02   0.203E-04 0.210E-03 -.125E-03
   0.631E+02 0.134E+03 0.647E+02   -.801E+02 -.146E+03 -.919E+02   0.170E+02 0.121E+02 0.272E+02   -.413E-03 0.226E-03 0.213E-04
   0.449E+02 0.818E+02 0.126E+03   -.619E+02 -.918E+02 -.152E+03   0.170E+02 0.100E+02 0.264E+02   -.240E-04 -.598E-04 -.350E-03
   -.434E+02 -.758E+02 -.106E+03   0.608E+02 0.846E+02 0.134E+03   -.174E+02 -.878E+01 -.272E+02   -.845E-04 -.932E-05 0.668E-05
   -.509E+02 -.104E+03 -.127E+03   0.689E+02 0.113E+03 0.153E+03   -.180E+02 -.848E+01 -.260E+02   0.465E-04 0.461E-03 0.535E-03
   -.410E+02 -.825E+02 -.733E+02   0.584E+02 0.922E+02 0.102E+03   -.173E+02 -.969E+01 -.282E+02   0.163E-03 0.166E-03 -.288E-03
   -.640E+02 -.248E+02 0.993E+00   0.898E+02 0.440E+02 -.947E+00   -.257E+02 -.192E+02 -.406E-01   0.242E-03 0.267E-03 0.334E-04
   -.670E+02 -.223E+02 -.312E+02   0.930E+02 0.412E+02 0.310E+02   -.260E+02 -.189E+02 0.250E+00   0.315E-03 0.128E-03 0.602E-03
   -.681E+02 -.194E+02 0.315E+02   0.941E+02 0.382E+02 -.312E+02   -.260E+02 -.187E+02 -.315E+00   0.458E-03 0.142E-03 -.644E-03
   0.643E+02 0.246E+02 -.155E+02   -.901E+02 -.438E+02 0.155E+02   0.258E+02 0.192E+02 0.461E-01   0.574E-04 0.361E-04 0.187E-03
   0.546E+02 0.168E+02 -.301E+01   -.783E+02 -.387E+02 0.308E+01   0.236E+02 0.219E+02 -.728E-01   -.601E-04 -.763E-03 -.271E-03
   0.637E+02 0.237E+02 0.170E+02   -.894E+02 -.428E+02 -.168E+02   0.257E+02 0.191E+02 -.224E+00   0.146E-04 0.262E-04 0.863E-04
   0.535E+02 -.431E+02 0.993E+00   -.830E+02 0.558E+02 -.947E+00   0.295E+02 -.127E+02 -.405E-01   -.353E-03 0.757E-04 0.343E-04
   0.528E+02 -.469E+02 -.312E+02   -.822E+02 0.599E+02 0.310E+02   0.294E+02 -.131E+02 0.250E+00   -.266E-03 0.207E-03 0.603E-03
   0.508E+02 -.492E+02 0.315E+02   -.801E+02 0.624E+02 -.312E+02   0.292E+02 -.132E+02 -.315E+00   -.351E-03 0.325E-03 -.644E-03
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 -----------------------------------------------------------------------------------------------
   -.207E-03 -.103E-02 -.124E+03   0.336E-12 0.296E-12 0.114E-12   0.242E-03 0.982E-03 0.124E+03   0.370E-05 0.896E-05 -.287E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83976      0.68218      0.42386         0.001113      0.013130     -0.004550
      2.83365      0.66464      7.35581        -0.042107      0.016759     -0.032964
      2.89503      0.71240     14.23005         0.021535      0.002032     -0.033167
      1.86209      7.53201      6.38614         0.003247      0.004746     -0.004224
      2.08779      7.59094     13.26788        -0.005004      0.017179      0.046637
      1.87903      7.55398     20.19859         0.007688     -0.025034      0.003332
      7.54151      2.11820      0.42387        -0.011942     -0.005575     -0.004524
      7.55975      2.12169      7.35581         0.006518     -0.044701     -0.032801
      7.48770      2.15097     14.23005        -0.012542      0.017619     -0.033194
     -2.67788      6.11902      6.38614        -0.005732      0.000455     -0.004185
     -2.84176      6.28502     13.26788        -0.012391     -0.012867      0.046641
     -2.70538      6.12271     20.19859         0.017864      0.019125      0.003262
      3.94699      5.47202      0.42387         0.010817     -0.007512     -0.004562
      3.93484      5.48609      7.35581         0.035447      0.027988     -0.032777
      3.94551      5.40905     14.23005        -0.009013     -0.019682     -0.033151
      0.81579      2.89378      6.38614         0.002508     -0.005167     -0.004261
      0.75397      2.66886     13.26787         0.017293     -0.004287      0.046748
      0.82635      2.86813     20.19859        -0.025485      0.005892      0.003239
      1.94365      7.59946      3.88555         0.012942     -0.028252     -0.007773
      2.13604      7.62833     10.81234        -0.014749      0.013624     -0.051576
      1.93053      7.58026     17.69615         0.002904     -0.001305     -0.002776
      2.90500      0.72748      2.92639         0.003737      0.003454     -0.001310
      2.95120      0.74750      9.85860         0.020663     -0.001028      0.027948
      2.90603      0.70552     16.73377        -0.039138      0.025221      0.042946
     -2.77708      6.15594      3.88556         0.017991      0.025361     -0.007820
     -2.89828      6.30811     10.81234        -0.004376     -0.019580     -0.051539
     -2.75390      6.15418     17.69616        -0.000281      0.003125     -0.002717
      7.46964      2.15207      2.92639        -0.004883      0.001548     -0.001324
      7.42921      2.18207      9.85861        -0.009450      0.018421      0.027861
      7.48815      2.16393     16.73377        -0.002281     -0.046495      0.042911
      0.83342      2.78942      3.88555        -0.030938      0.002909     -0.007790
      0.76223      2.60837     10.81234         0.019129      0.006001     -0.051668
      0.82335      2.81038     17.69615        -0.002536     -0.001811     -0.002669
      3.95358      5.39287      2.92639         0.001097     -0.004975     -0.001330
      3.94782      5.34285      9.85861        -0.011220     -0.017408      0.027834
      3.93406      5.40296     16.73377         0.041405      0.021263      0.042903
     -0.84746      4.02640      1.67207         0.034595      0.029215      0.005368
     -0.84351      4.02911      8.61148         0.005426      0.036841      0.040455
     -0.84688      4.03353     15.46528         0.028458      0.047626     -0.042345
      5.62153      4.24833      5.14023        -0.022455     -0.017169      0.020881
      5.60293      4.29019     12.03985        -0.036398      0.013231      0.001151
      5.62152      4.24767     18.94002        -0.033975     -0.019652     -0.009892
      1.71284      5.52528      1.67207        -0.042651      0.015400      0.005359
      1.70852      5.52734      8.61147        -0.034622     -0.013716      0.040462
      1.70638      5.52222     15.46528        -0.055443      0.000833     -0.042333
      3.06223      2.74423      5.14022         0.026037     -0.010843      0.020874
      3.03528      2.70719     12.03985         0.006840     -0.038153      0.001138
      3.06281      2.74455     18.94001         0.033956     -0.019608     -0.009893
     -0.86539      6.99314      1.67207         0.007981     -0.044616      0.005356
     -0.86501      6.98836      8.61147         0.029218     -0.023255      0.040516
     -0.85951      6.98907     15.46528         0.027007     -0.048486     -0.042341
      5.64448      1.27985      5.14023        -0.003628      0.027995      0.020878
      5.69002      1.27504     12.03984         0.029696      0.024877      0.001169
      5.64392      1.28019     18.94002        -0.000013      0.039298     -0.009890
      5.02720      1.02956      1.62975        -0.010104      0.018194     -0.002991
      5.04178      1.02142      8.53291         0.013076      0.005840     -0.004580
      5.05196      1.01848     15.46459         0.029982      0.039021     -0.002036
     -0.25160      7.24448      5.08360        -0.003158     -0.017849     -0.010826
     -0.07087      7.20844     12.00532        -0.045639      0.070985      0.011568
     -0.25012      7.24496     18.90770         0.001944     -0.034153      0.005121
      6.14693      3.83890      1.62974        -0.010796     -0.017779     -0.002979
      6.14669      3.85560      8.53291        -0.011499      0.008316     -0.004610
      6.14414      3.86588     15.46459        -0.048783      0.006439     -0.002044
     -1.37203      4.43229      5.08360         0.017113      0.006139     -0.010832
     -1.43118      4.60682     12.00532        -0.038711     -0.075020      0.011553
     -1.37318      4.43333     18.90770         0.028688      0.018728      0.005120
      3.15410      3.40395      1.62975         0.020798     -0.000389     -0.002979
      3.13977      3.39539      8.53291        -0.001443     -0.014101     -0.004616
      3.13214      3.38804     15.46459         0.018815     -0.045396     -0.002031
      1.62361      4.86806      5.08360        -0.013883      0.011688     -0.010832
      1.50204      4.72957     12.00533         0.084317      0.003957      0.011543
      1.62329      4.86654     18.90770        -0.030576      0.015299      0.005117
      0.00000     -0.00000      1.89896         0.000006     -0.000005     -0.003883
     -4.77607      8.27241     15.79164        -0.000002     -0.000002      0.018945
     -0.00000      0.00000      5.36437        -0.000002      0.000001      0.004335
      0.00000     -0.00000      8.76572         0.000001     -0.000001     -0.011111
     -0.00000      0.00000     19.17041        -0.000004      0.000007     -0.010357
      1.19683      2.07198      1.65240        -0.007899     -0.005553      0.002239
      1.18974      2.06106      8.51443         0.002417     -0.007250     -0.008053
      1.18848      2.03533     15.52320        -0.002806     -0.013332      0.015433
      3.58132      6.20084      5.09031         0.003748     -0.003675     -0.007881
      3.48289      5.91561     12.03626        -0.028153     -0.014011     -0.002720
      3.57748      6.19839     18.95121         0.006009     -0.000135      0.006485
      7.15935      0.00049      1.65240         0.008763     -0.004051      0.002236
      7.17236     -0.00019      8.51443         0.005068      0.005705     -0.008048
      7.19528      0.01159     15.52320         0.012950      0.004236      0.015461
      2.39141      0.00109      5.09031         0.001319      0.005083     -0.007854
      2.68764      0.05846     12.03626         0.026207     -0.017351     -0.002721
      2.39545     -0.00100     18.95121        -0.002843      0.005228      0.006468
     -3.58011      6.19993      1.65240        -0.000873      0.009618      0.002242
     -3.58602      6.21154      8.51443        -0.007477      0.001549     -0.008064
     -3.60767      6.22550     15.52320        -0.010144      0.009102      0.015452
     -1.19665      2.07048      5.09031        -0.005055     -0.001406     -0.007874
     -1.39445      2.29834     12.03626         0.001949      0.031387     -0.002722
     -1.19685      2.07503     18.95121        -0.003116     -0.005144      0.006487
     -0.00000      5.51494      6.81409        -0.000004      0.000003      0.015223
     -0.00000      5.51494     13.80470        -0.000002      0.000001      0.015944
     -0.00000      5.51494     20.67848         0.000003      0.000003      0.011658
      4.77608      2.75747      6.80107        -0.000003     -0.000012     -0.044962
      4.77608      2.75747     13.78862        -0.000010     -0.000002      0.046330
      4.77608      2.75747     20.65539         0.000000      0.000002      0.015522
      4.77608      2.75747      3.38099        -0.000007     -0.000002     -0.001441
      4.77608      2.75747     10.25580        -0.000005     -0.000009     -0.042781
      4.77608      2.75747     17.24517         0.000002     -0.000001      0.024399
      0.00000      5.51494      3.35912        -0.000004      0.000002     -0.019262
      0.00000      5.51494     10.24746        -0.000002     -0.000013     -0.028606
     -0.00000      5.51494     17.21892         0.000005      0.000009      0.006920
      3.67262      0.25164      1.66321         0.002271      0.000021     -0.002531
      3.68507      0.24888      8.57955         0.026645      0.007851     -0.027394
      3.69422      0.24990     15.48535         0.022592     -0.005730      0.028780
      1.10342      8.02078      5.11931        -0.001448      0.010400     -0.019771
      1.26482      8.03471     12.03138         0.044063     -0.036098     -0.000209
      1.10520      8.02117     18.93955        -0.002802      0.010377      0.008851
      7.49792      3.05476      1.66321        -0.000950      0.001836     -0.002576
      7.49408      3.06692      8.57955        -0.020121      0.019127     -0.027433
      7.48863      3.07434     15.48535        -0.006316      0.022456      0.028854
     -2.72183      5.21761      5.11931        -0.008345     -0.006420     -0.019767
     -2.81460      5.35042     12.03138         0.009329      0.056200     -0.000202
     -2.72306      5.21896     18.93955        -0.007811     -0.007490      0.008869
      3.15770      4.96601      1.66321        -0.001069     -0.001946     -0.002519
      3.14908      4.95660      8.57955        -0.006549     -0.026959     -0.027397
      3.14539      4.94817     15.48535        -0.016292     -0.016743      0.028796
      1.61841      3.30643      5.11931         0.009736     -0.004013     -0.019703
      1.54978      3.15969     12.03138        -0.053358     -0.019977     -0.000207
      1.61786      3.30469     18.93955         0.010391     -0.002785      0.008848
     -0.00000      0.00000      6.34212        -0.000002     -0.000000      0.012259
      0.00000     -0.00000      9.74117         0.000001      0.000001     -0.001057
     -0.00000      0.00000     20.14964        -0.000001     -0.000000     -0.016055
     -4.77608      8.27241      2.87733        -0.000001      0.000000     -0.002147
     -4.77607      8.27241     16.77050        -0.000003      0.000002      0.047083
 -----------------------------------------------------------------------------------
    total drift:                                0.000038     -0.000035      0.000993


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.83697279 eV

  energy  without entropy=     -926.83697279  energy(sigma->0) =     -926.83697279
 
 d Force = 0.6866557E-02[ 0.442E-02, 0.931E-02]  d Energy = 0.6862675E-02 0.388E-05
 d Force =-0.6987809E+01[-0.704E+01,-0.694E+01]  d Ewald  =-0.6987775E+01-0.342E-04


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.006863  1 .order   -0.006867   -0.009310   -0.004423
  (g-gl).g = 0.709E-02      g.g   = 0.776E-02  gl.gl    = 0.744E-02
 g(Force)  = 0.776E-02   g(Stress)= 0.000E+00 ortho     = 0.110E-03
 gamma     =   0.95280
 trial     =   1.18331
 opt step  =   2.25439  (harmonic =   2.25439) maximal distance =0.01460587
 next E    =  -926.838979   (d E  =  -0.00887)


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


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60909.91 KBytes
  max/ min on nodes  :       5701.95       4751.44

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   13.60: real time   13.67


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.47
       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    1.58: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.4871121E-02  (-0.3378593E+00)
 number of electron     855.9999927 magnetization 
 augmentation part      122.1837436 magnetization 

 Broyden mixing:
  rms(total) = 0.44680E-01    rms(broyden)= 0.44451E-01
  rms(prec ) = 0.45344E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.09583282
  -Hartree energ DENC   =    -17761.25564046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29946118
  PAW double counting   =    101311.12636687  -101305.35426975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8026.47644023
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83210166 eV

  energy without entropy =     -926.83210166  energy(sigma->0) =     -926.83210166


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




----------------------------------------- Iteration   27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.7777688E-02  (-0.8998007E-02)
 number of electron     855.9999927 magnetization 
 augmentation part      122.1828371 magnetization 

 Broyden mixing:
  rms(total) = 0.18263E-01    rms(broyden)= 0.18194E-01
  rms(prec ) = 0.19184E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9321
  0.9321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.09583282
  -Hartree energ DENC   =    -17761.92848438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.34635670
  PAW double counting   =    101379.84655666  -101374.07607616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.85665291
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83987935 eV

  energy without entropy =     -926.83987935  energy(sigma->0) =     -926.83987935


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




----------------------------------------- Iteration   27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.26: real time    1.27

 eigenvalue-minimisations  :  4986
 total energy-change (2. order) : 0.7903799E-03  (-0.2611586E-03)
 number of electron     855.9999927 magnetization 
 augmentation part      122.1839010 magnetization 

 Broyden mixing:
  rms(total) = 0.11591E-01    rms(broyden)= 0.11582E-01
  rms(prec ) = 0.12190E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6014
  1.0256  2.1772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.09583282
  -Hartree energ DENC   =    -17762.01955624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.34968306
  PAW double counting   =    101392.05008614  -101386.29194879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.75577387
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83908897 eV

  energy without entropy =     -926.83908897  energy(sigma->0) =     -926.83908897


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




----------------------------------------- Iteration   27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.12: real time    1.13

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) : 0.9345336E-04  (-0.2457586E-03)
 number of electron     855.9999927 magnetization 
 augmentation part      122.1859130 magnetization 

 Broyden mixing:
  rms(total) = 0.46489E-02    rms(broyden)= 0.46427E-02
  rms(prec ) = 0.49307E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3293
  1.9206  1.0336  1.0336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.09583282
  -Hartree energ DENC   =    -17762.09215960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.35063702
  PAW double counting   =    101410.72034264  -101404.98636077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.65987553
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83899551 eV

  energy without entropy =     -926.83899551  energy(sigma->0) =     -926.83899551


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




----------------------------------------- Iteration   27(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.96: real time    0.96
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.36: real time    1.37

 eigenvalue-minimisations  :  5457
 total energy-change (2. order) : 0.7997347E-04  (-0.2005741E-04)
 number of electron     855.9999927 magnetization 
 augmentation part      122.1856198 magnetization 

 Broyden mixing:
  rms(total) = 0.17336E-02    rms(broyden)= 0.17329E-02
  rms(prec ) = 0.17953E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3779
  2.2199  1.1843  1.1843  0.9230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.09583282
  -Hartree energ DENC   =    -17762.11462170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.35314683
  PAW double counting   =    101412.55152421  -101406.81925009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.63813552
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83891554 eV

  energy without entropy =     -926.83891554  energy(sigma->0) =     -926.83891554


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




----------------------------------------- Iteration   27(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.06: real time    1.06
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.46: real time    1.47

 eigenvalue-minimisations  :  5890
 total energy-change (2. order) :-0.3791152E-05  (-0.7669764E-05)
 number of electron     855.9999927 magnetization 
 augmentation part      122.1852262 magnetization 

 Broyden mixing:
  rms(total) = 0.10069E-02    rms(broyden)= 0.10058E-02
  rms(prec ) = 0.10710E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4002
  2.4192  1.0343  1.0343  1.2566  1.2566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.09583282
  -Hartree energ DENC   =    -17762.11951392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.35409157
  PAW double counting   =    101416.85955037  -101411.13199172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.62947636
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83891933 eV

  energy without entropy =     -926.83891933  energy(sigma->0) =     -926.83891933


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




----------------------------------------- Iteration   27(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.30: real time    1.31

 eigenvalue-minimisations  :  5031
 total energy-change (2. order) :-0.3571186E-06  (-0.3626714E-05)
 number of electron     855.9999927 magnetization 
 augmentation part      122.1853960 magnetization 

 Broyden mixing:
  rms(total) = 0.65319E-03    rms(broyden)= 0.65277E-03
  rms(prec ) = 0.69341E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4345
  2.4481  2.1527  0.9912  0.9912  1.0120  1.0120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.09583282
  -Hartree energ DENC   =    -17762.09811062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.35255641
  PAW double counting   =    101417.33935542  -101411.61307607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.64806558
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83891969 eV

  energy without entropy =     -926.83891969  energy(sigma->0) =     -926.83891969


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




----------------------------------------- Iteration   27(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4251
 total energy-change (2. order) : 0.8978968E-06  (-0.9585312E-06)
 number of electron     855.9999927 magnetization 
 augmentation part      122.1853960 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.09583282
  -Hartree energ DENC   =    -17762.09574603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.35266009
  PAW double counting   =    101417.94671010  -101412.22197147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.64899222
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83891879 eV

  energy without entropy =     -926.83891879  energy(sigma->0) =     -926.83891879


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




 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 -71.2642       2 -71.5680       3 -71.6708       4 -71.3854       5 -71.9154
       6 -71.2870       7 -71.2642       8 -71.5681       9 -71.6708      10 -71.3854
      11 -71.9153      12 -71.2870      13 -71.2642      14 -71.5681      15 -71.6708
      16 -71.3854      17 -71.9153      18 -71.2870      19 -71.3311      20 -71.9410
      21 -71.3689      22 -71.2399      23 -71.6656      24 -71.5057      25 -71.3311
      26 -71.9411      27 -71.3689      28 -71.2399      29 -71.6656      30 -71.5057
      31 -71.3311      32 -71.9410      33 -71.3689      34 -71.2399      35 -71.6656
      36 -71.5057      37 -71.4967      38 -71.8569      39 -71.8284      40 -71.5809
      41 -72.2018      42 -71.5629      43 -71.4966      44 -71.8569      45 -71.8284
      46 -71.5809      47 -72.2018      48 -71.5629      49 -71.4967      50 -71.8569
      51 -71.8284      52 -71.5809      53 -72.2018      54 -71.5629      55 -71.4563
      56 -71.8261      57 -71.7861      58 -71.5661      59 -72.2964      60 -71.5413
      61 -71.4562      62 -71.8261      63 -71.7861      64 -71.5661      65 -72.2964
      66 -71.5413      67 -71.4563      68 -71.8261      69 -71.7861      70 -71.5661
      71 -72.2964      72 -71.5413      73 -70.9303      74 -71.1666      75 -71.0491
      76 -71.4013      77 -71.0026      78 -44.3482      79 -44.6661      80 -44.5937
      81 -44.4582      82 -45.3379      83 -44.4255      84 -44.3482      85 -44.6661
      86 -44.5937      87 -44.4582      88 -45.3379      89 -44.4256      90 -44.3482
      91 -44.6661      92 -44.5937      93 -44.4582      94 -45.3379      95 -44.4255
      96 -44.8900      97 -45.2356      98 -44.7177      99 -44.7886     100 -45.1340
     101 -44.6179     102 -44.7095     103 -45.2070     104 -44.8556     105 -44.6344
     106 -45.1385     107 -44.7870     108 -86.2976     109 -86.6538     110 -86.6162
     111 -86.3981     112 -87.0131     113 -86.3717     114 -86.2976     115 -86.6539
     116 -86.6163     117 -86.3981     118 -87.0131     119 -86.3717     120 -86.2976
     121 -86.6539     122 -86.6163     123 -86.3981     124 -87.0131     125 -86.3717
     126 -35.8007     127 -36.2591     128 -35.6939     129 -35.6569     130 -35.8335
 
 
 
 E-fermi :   2.2640     XC(G=0):  -9.9333     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4691      2.00000
      2     -36.4684      2.00000
      3     -36.4684      2.00000
      4     -36.3538      2.00000
      5     -36.3157      2.00000
      6     -36.2656      2.00000
      7     -36.2494      2.00000
      8     -35.9981      2.00000
      9     -35.9675      2.00000
     10     -35.9108      2.00000
     11     -35.9044      2.00000
     12     -35.8272      2.00000
     13     -35.8181      2.00000
     14     -35.7951      2.00000
     15     -35.7922      2.00000
     16     -35.7922      2.00000
     17     -35.7529      2.00000
     18     -35.7353      2.00000
     19     -35.7234      2.00000
     20     -35.7200      2.00000
     21     -35.7200      2.00000
     22     -35.5831      2.00000
     23     -35.5804      2.00000
     24     -35.5804      2.00000
     25     -35.5513      2.00000
     26     -35.5486      2.00000
     27     -35.5486      2.00000
     28     -35.4737      2.00000
     29     -35.4710      2.00000
     30     -35.4710      2.00000
     31     -18.6940      2.00000
     32     -18.6940      2.00000
     33     -18.6865      2.00000
     34     -18.4243      2.00000
     35     -18.3761      2.00000
     36     -18.3761      2.00000
     37     -18.3723      2.00000
     38     -18.3060      2.00000
     39     -18.3060      2.00000
     40     -18.1384      2.00000
     41     -18.1121      2.00000
     42     -18.0814      2.00000
     43     -18.0814      2.00000
     44     -18.0527      2.00000
     45     -18.0526      2.00000
     46     -17.9994      2.00000
     47     -17.9196      2.00000
     48     -17.9196      2.00000
     49     -17.8170      2.00000
     50     -17.7663      2.00000
     51     -17.7560      2.00000
     52     -17.7560      2.00000
     53     -17.6213      2.00000
     54     -17.5926      2.00000
     55     -17.5551      2.00000
     56     -17.5551      2.00000
     57     -17.5426      2.00000
     58     -17.5052      2.00000
     59     -17.5052      2.00000
     60     -17.4472      2.00000
     61     -17.4472      2.00000
     62     -17.4134      2.00000
     63     -17.4134      2.00000
     64     -17.3473      2.00000
     65     -17.2954      2.00000
     66     -17.2954      2.00000
     67     -17.2950      2.00000
     68     -17.2596      2.00000
     69     -17.2596      2.00000
     70     -17.2456      2.00000
     71     -17.2290      2.00000
     72     -17.2049      2.00000
     73     -17.1471      2.00000
     74     -17.1206      2.00000
     75     -17.1206      2.00000
     76     -17.1200      2.00000
     77     -17.1032      2.00000
     78     -17.1032      2.00000
     79     -17.0938      2.00000
     80     -17.0568      2.00000
     81     -17.0479      2.00000
     82     -17.0479      2.00000
     83     -17.0215      2.00000
     84     -17.0215      2.00000
     85     -17.0022      2.00000
     86     -17.0022      2.00000
     87     -16.9904      2.00000
     88     -16.9861      2.00000
     89     -16.9861      2.00000
     90     -16.9509      2.00000
     91     -16.9376      2.00000
     92     -16.9376      2.00000
     93     -16.9291      2.00000
     94     -16.9184      2.00000
     95     -16.9002      2.00000
     96     -16.9002      2.00000
     97     -16.8875      2.00000
     98     -16.8875      2.00000
     99     -16.8683      2.00000
    100     -16.8642      2.00000
    101     -16.8642      2.00000
    102     -16.8635      2.00000
    103     -16.8290      2.00000
    104     -16.8290      2.00000
    105     -16.8100      2.00000
    106     -16.8100      2.00000
    107     -16.8040      2.00000
    108     -16.7931      2.00000
    109     -16.7759      2.00000
    110     -16.7615      2.00000
    111     -16.7615      2.00000
    112     -16.7486      2.00000
    113     -16.7270      2.00000
    114     -16.7269      2.00000
    115     -16.7265      2.00000
    116     -16.7150      2.00000
    117     -16.7150      2.00000
    118     -16.7046      2.00000
    119     -16.7046      2.00000
    120     -16.6806      2.00000
    121     -16.6806      2.00000
    122     -16.6423      2.00000
    123     -16.6423      2.00000
    124     -16.6194      2.00000
    125     -16.6121      2.00000
    126     -16.5984      2.00000
    127     -16.5984      2.00000
    128     -16.5864      2.00000
    129     -16.5839      2.00000
    130     -16.5839      2.00000
    131     -16.5075      2.00000
    132     -16.5075      2.00000
    133     -16.4875      2.00000
    134     -16.4698      2.00000
    135     -16.4698      2.00000
    136     -16.4458      2.00000
    137     -16.3866      2.00000
    138     -16.3866      2.00000
    139     -15.8423      2.00000
    140     -15.8423      2.00000
    141     -15.8234      2.00000
    142     -15.7270      2.00000
    143     -15.7270      2.00000
    144     -15.7031      2.00000
    145     -15.5131      2.00000
    146     -15.5131      2.00000
    147     -15.5102      2.00000
    148     -15.4710      2.00000
    149     -15.4520      2.00000
    150     -15.4520      2.00000
    151     -15.4292      2.00000
    152     -15.4292      2.00000
    153     -15.4290      2.00000
    154     -15.3427      2.00000
    155     -15.3382      2.00000
    156     -15.3382      2.00000
    157     -15.2826      2.00000
    158     -15.2710      2.00000
    159     -15.2710      2.00000
    160     -15.2449      2.00000
    161     -15.2379      2.00000
    162     -15.2379      2.00000
    163     -15.2307      2.00000
    164     -15.2022      2.00000
    165     -15.2022      2.00000
    166     -15.1871      2.00000
    167     -15.1840      2.00000
    168     -15.1840      2.00000
    169     -15.1388      2.00000
    170     -15.1388      2.00000
    171     -15.1175      2.00000
    172     -15.1044      2.00000
    173     -15.1044      2.00000
    174     -15.0761      2.00000
    175     -15.0181      2.00000
    176     -15.0151      2.00000
    177     -15.0151      2.00000
    178     -14.9942      2.00000
    179     -14.9942      2.00000
    180     -14.9831      2.00000
    181     -14.9728      2.00000
    182     -14.9728      2.00000
    183     -14.9699      2.00000
    184     -14.9357      2.00000
    185     -14.9000      2.00000
    186     -14.8884      2.00000
    187     -14.8884      2.00000
    188     -14.8693      2.00000
    189     -14.8693      2.00000
    190     -14.8579      2.00000
    191     -14.7914      2.00000
    192     -14.7914      2.00000
    193     -14.7810      2.00000
    194     -14.7189      2.00000
    195     -14.6251      2.00000
    196     -14.5676      2.00000
    197     -14.4836      2.00000
    198      -5.6119      2.00000
    199      -5.3458      2.00000
    200      -5.3458      2.00000
    201      -5.2080      2.00000
    202      -5.1638      2.00000
    203      -5.0142      2.00000
    204      -5.0141      2.00000
    205      -4.9809      2.00000
    206      -4.9615      2.00000
    207      -4.9615      2.00000
    208      -4.8505      2.00000
    209      -4.7669      2.00000
    210      -4.7669      2.00000
    211      -4.7066      2.00000
    212      -4.7066      2.00000
    213      -4.6774      2.00000
    214      -4.6194      2.00000
    215      -4.6194      2.00000
    216      -3.4212      2.00000
    217      -3.4212      2.00000
    218      -3.4127      2.00000
    219      -3.2986      2.00000
    220      -3.1429      2.00000
    221      -3.1429      2.00000
    222      -3.1329      2.00000
    223      -3.1225      2.00000
    224      -3.1225      2.00000
    225      -3.0851      2.00000
    226      -3.0238      2.00000
    227      -2.9954      2.00000
    228      -2.9954      2.00000
    229      -2.9809      2.00000
    230      -2.9808      2.00000
    231      -2.9789      2.00000
    232      -2.8695      2.00000
    233      -2.8695      2.00000
    234      -2.8693      2.00000
    235      -2.8549      2.00000
    236      -2.8282      2.00000
    237      -2.8282      2.00000
    238      -2.7890      2.00000
    239      -2.7890      2.00000
    240      -2.7774      2.00000
    241      -2.7656      2.00000
    242      -2.7035      2.00000
    243      -2.7035      2.00000
    244      -2.6960      2.00000
    245      -2.6840      2.00000
    246      -2.6677      2.00000
    247      -2.6677      2.00000
    248      -2.6564      2.00000
    249      -2.6082      2.00000
    250      -2.6082      2.00000
    251      -2.5832      2.00000
    252      -2.5760      2.00000
    253      -2.5760      2.00000
    254      -2.5129      2.00000
    255      -2.5081      2.00000
    256      -2.4785      2.00000
    257      -2.4785      2.00000
    258      -2.4225      2.00000
    259      -2.3907      2.00000
    260      -2.3907      2.00000
    261      -2.3807      2.00000
    262      -2.3807      2.00000
    263      -2.3689      2.00000
    264      -2.3368      2.00000
    265      -2.3259      2.00000
    266      -2.3259      2.00000
    267      -2.2328      2.00000
    268      -2.2258      2.00000
    269      -2.2258      2.00000
    270      -2.2014      2.00000
    271      -2.2014      2.00000
    272      -2.1316      2.00000
    273      -1.9484      2.00000
    274      -1.6519      2.00000
    275      -1.4544      2.00000
    276      -1.3388      2.00000
    277      -1.2491      2.00000
    278      -1.2491      2.00000
    279      -1.1067      2.00000
    280      -1.0631      2.00000
    281      -1.0091      2.00000
    282      -0.9488      2.00000
    283      -0.9488      2.00000
    284      -0.9070      2.00000
    285      -0.8794      2.00000
    286      -0.8641      2.00000
    287      -0.8292      2.00000
    288      -0.8292      2.00000
    289      -0.8055      2.00000
    290      -0.8055      2.00000
    291      -0.7806      2.00000
    292      -0.7431      2.00000
    293      -0.7431      2.00000
    294      -0.7215      2.00000
    295      -0.6564      2.00000
    296      -0.6563      2.00000
    297      -0.6391      2.00000
    298      -0.6391      2.00000
    299      -0.5783      2.00000
    300      -0.5721      2.00000
    301      -0.5721      2.00000
    302      -0.5600      2.00000
    303      -0.5365      2.00000
    304      -0.5365      2.00000
    305      -0.5046      2.00000
    306      -0.4851      2.00000
    307      -0.4851      2.00000
    308      -0.4615      2.00000
    309      -0.4615      2.00000
    310      -0.4419      2.00000
    311      -0.4208      2.00000
    312      -0.3916      2.00000
    313      -0.3516      2.00000
    314      -0.3516      2.00000
    315      -0.3189      2.00000
    316      -0.3189      2.00000
    317      -0.2903      2.00000
    318      -0.2903      2.00000
    319      -0.2782      2.00000
    320      -0.2782      2.00000
    321      -0.2261      2.00000
    322      -0.2261      2.00000
    323      -0.2072      2.00000
    324      -0.1894      2.00000
    325      -0.1893      2.00000
    326      -0.1678      2.00000
    327      -0.1675      2.00000
    328      -0.1675      2.00000
    329      -0.1309      2.00000
    330      -0.1309      2.00000
    331      -0.0831      2.00000
    332      -0.0831      2.00000
    333      -0.0577      2.00000
    334      -0.0441      2.00000
    335       0.0355      2.00000
    336       0.0355      2.00000
    337       0.0752      2.00000
    338       0.0752      2.00000
    339       0.0838      2.00000
    340       0.1056      2.00000
    341       0.1452      2.00000
    342       0.1486      2.00000
    343       0.1486      2.00000
    344       0.1726      2.00000
    345       0.1918      2.00000
    346       0.1918      2.00000
    347       0.2272      2.00000
    348       0.2601      2.00000
    349       0.2601      2.00000
    350       0.2720      2.00000
    351       0.3325      2.00000
    352       0.3325      2.00000
    353       0.3527      2.00000
    354       0.3527      2.00000
    355       0.3671      2.00000
    356       0.3973      2.00000
    357       0.4090      2.00000
    358       0.4090      2.00000
    359       0.4767      2.00000
    360       0.4767      2.00000
    361       0.5359      2.00000
    362       0.6137      2.00000
    363       0.6137      2.00000
    364       0.6516      2.00000
    365       0.7304      2.00000
    366       0.7766      2.00000
    367       0.7766      2.00000
    368       0.8242      2.00000
    369       0.8242      2.00000
    370       0.8701      2.00000
    371       0.8701      2.00000
    372       0.9190      2.00000
    373       0.9190      2.00000
    374       0.9520      2.00000
    375       1.0027      2.00000
    376       1.0032      2.00000
    377       1.0032      2.00000
    378       1.0836      2.00000
    379       1.0836      2.00000
    380       1.1094      2.00000
    381       1.1241      2.00000
    382       1.1241      2.00000
    383       1.1814      2.00000
    384       1.1814      2.00000
    385       1.1978      2.00000
    386       1.1978      2.00000
    387       1.2022      2.00000
    388       1.2220      2.00000
    389       1.2293      2.00000
    390       1.2293      2.00000
    391       1.2733      2.00000
    392       1.3034      2.00000
    393       1.3411      2.00000
    394       1.3411      2.00000
    395       1.3945      2.00000
    396       1.3945      2.00000
    397       1.3963      2.00000
    398       1.4243      2.00000
    399       1.4243      2.00000
    400       1.4400      2.00000
    401       1.4400      2.00000
    402       1.4607      2.00000
    403       1.4717      2.00000
    404       1.4928      2.00000
    405       1.4928      2.00000
    406       1.5366      2.00000
    407       1.5366      2.00000
    408       1.5476      2.00000
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    411       1.6062      2.00000
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    414       1.6428      2.00000
    415       1.6751      2.00000
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    428       1.9773      2.00000
    429       6.0377      0.00000
    430       7.4185      0.00000
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    432       7.9723      0.00000
    433       7.9821      0.00000
    434       7.9821      0.00000
    435       8.0621      0.00000
    436       8.1517      0.00000
    437       8.4328      0.00000
    438       8.4328      0.00000
    439       8.4488      0.00000
    440       8.4528      0.00000
    441       8.4632      0.00000
    442       8.4632      0.00000
    443       8.4842      0.00000
    444       8.5727      0.00000
    445       8.5759      0.00000
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    447       8.6183      0.00000
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    450       8.7145      0.00000
    451       8.7190      0.00000
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    453       8.7458      0.00000
    454       8.8075      0.00000
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    456       8.8587      0.00000
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    459       8.8969      0.00000
    460       8.8969      0.00000
    461       8.9183      0.00000
    462       8.9183      0.00000
    463       8.9291      0.00000
    464       8.9516      0.00000
    465       9.0033      0.00000
    466       9.0506      0.00000
    467       9.0506      0.00000
    468       9.0839      0.00000
    469       9.1350      0.00000
    470       9.1350      0.00000
    471       9.1623      0.00000
    472       9.1623      0.00000
    473       9.2200      0.00000
    474       9.2200      0.00000
    475       9.2389      0.00000
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    477       9.2491      0.00000
    478       9.2772      0.00000
    479       9.2799      0.00000
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    481       9.3122      0.00000
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    483       9.3710      0.00000
    484       9.3907      0.00000
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    486       9.4159      0.00000
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    488       9.4181      0.00000
    489       9.4436      0.00000
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    493       9.4881      0.00000
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    496       9.5428      0.00000
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    498       9.5433      0.00000
    499       9.5824      0.00000
    500       9.5832      0.00000
    501       9.5833      0.00000
    502       9.6012      0.00000
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    505       9.6521      0.00000
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    508       9.6748      0.00000
    509       9.7101      0.00000
    510       9.7283      0.00000
    511       9.7289      0.00000
    512       9.7702      0.00000
    513       9.7782      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4688      2.00000
      2     -36.4686      2.00000
      3     -36.4685      2.00000
      4     -36.3538      2.00000
      5     -36.3157      2.00000
      6     -36.2656      2.00000
      7     -36.2494      2.00000
      8     -35.9981      2.00000
      9     -35.9675      2.00000
     10     -35.9108      2.00000
     11     -35.9044      2.00000
     12     -35.8272      2.00000
     13     -35.8181      2.00000
     14     -35.7952      2.00000
     15     -35.7921      2.00000
     16     -35.7921      2.00000
     17     -35.7529      2.00000
     18     -35.7353      2.00000
     19     -35.7234      2.00000
     20     -35.7200      2.00000
     21     -35.7200      2.00000
     22     -35.5832      2.00000
     23     -35.5804      2.00000
     24     -35.5804      2.00000
     25     -35.5514      2.00000
     26     -35.5486      2.00000
     27     -35.5486      2.00000
     28     -35.4737      2.00000
     29     -35.4710      2.00000
     30     -35.4710      2.00000
     31     -18.7557      2.00000
     32     -18.6807      2.00000
     33     -18.6217      2.00000
     34     -18.4451      2.00000
     35     -18.4001      2.00000
     36     -18.3821      2.00000
     37     -18.3436      2.00000
     38     -18.3190      2.00000
     39     -18.2795      2.00000
     40     -18.1615      2.00000
     41     -18.1349      2.00000
     42     -18.0853      2.00000
     43     -18.0701      2.00000
     44     -18.0498      2.00000
     45     -18.0353      2.00000
     46     -18.0163      2.00000
     47     -17.9477      2.00000
     48     -17.8872      2.00000
     49     -17.8202      2.00000
     50     -17.8050      2.00000
     51     -17.7446      2.00000
     52     -17.6430      2.00000
     53     -17.6008      2.00000
     54     -17.5978      2.00000
     55     -17.5923      2.00000
     56     -17.5539      2.00000
     57     -17.5275      2.00000
     58     -17.4927      2.00000
     59     -17.4762      2.00000
     60     -17.4638      2.00000
     61     -17.4562      2.00000
     62     -17.4495      2.00000
     63     -17.4094      2.00000
     64     -17.3232      2.00000
     65     -17.3080      2.00000
     66     -17.2961      2.00000
     67     -17.2833      2.00000
     68     -17.2704      2.00000
     69     -17.2563      2.00000
     70     -17.2332      2.00000
     71     -17.2230      2.00000
     72     -17.1980      2.00000
     73     -17.1843      2.00000
     74     -17.1544      2.00000
     75     -17.1429      2.00000
     76     -17.1143      2.00000
     77     -17.0925      2.00000
     78     -17.0802      2.00000
     79     -17.0747      2.00000
     80     -17.0660      2.00000
     81     -17.0489      2.00000
     82     -17.0418      2.00000
     83     -17.0326      2.00000
     84     -17.0261      2.00000
     85     -17.0199      2.00000
     86     -17.0030      2.00000
     87     -16.9961      2.00000
     88     -16.9920      2.00000
     89     -16.9695      2.00000
     90     -16.9616      2.00000
     91     -16.9560      2.00000
     92     -16.9408      2.00000
     93     -16.9345      2.00000
     94     -16.9270      2.00000
     95     -16.9099      2.00000
     96     -16.8991      2.00000
     97     -16.8838      2.00000
     98     -16.8819      2.00000
     99     -16.8650      2.00000
    100     -16.8588      2.00000
    101     -16.8499      2.00000
    102     -16.8400      2.00000
    103     -16.8373      2.00000
    104     -16.8252      2.00000
    105     -16.8179      2.00000
    106     -16.8083      2.00000
    107     -16.7993      2.00000
    108     -16.7880      2.00000
    109     -16.7878      2.00000
    110     -16.7754      2.00000
    111     -16.7646      2.00000
    112     -16.7539      2.00000
    113     -16.7412      2.00000
    114     -16.7392      2.00000
    115     -16.7295      2.00000
    116     -16.7192      2.00000
    117     -16.7147      2.00000
    118     -16.6962      2.00000
    119     -16.6838      2.00000
    120     -16.6708      2.00000
    121     -16.6629      2.00000
    122     -16.6403      2.00000
    123     -16.6314      2.00000
    124     -16.6264      2.00000
    125     -16.6153      2.00000
    126     -16.6106      2.00000
    127     -16.5959      2.00000
    128     -16.5863      2.00000
    129     -16.5854      2.00000
    130     -16.5720      2.00000
    131     -16.5305      2.00000
    132     -16.5107      2.00000
    133     -16.4822      2.00000
    134     -16.4741      2.00000
    135     -16.4469      2.00000
    136     -16.4392      2.00000
    137     -16.4085      2.00000
    138     -16.3799      2.00000
    139     -15.8578      2.00000
    140     -15.8423      2.00000
    141     -15.7864      2.00000
    142     -15.7359      2.00000
    143     -15.7097      2.00000
    144     -15.6827      2.00000
    145     -15.5495      2.00000
    146     -15.5293      2.00000
    147     -15.5140      2.00000
    148     -15.4796      2.00000
    149     -15.4556      2.00000
    150     -15.4469      2.00000
    151     -15.4296      2.00000
    152     -15.4208      2.00000
    153     -15.4041      2.00000
    154     -15.3656      2.00000
    155     -15.3570      2.00000
    156     -15.3354      2.00000
    157     -15.2956      2.00000
    158     -15.2655      2.00000
    159     -15.2623      2.00000
    160     -15.2528      2.00000
    161     -15.2409      2.00000
    162     -15.2396      2.00000
    163     -15.2300      2.00000
    164     -15.2198      2.00000
    165     -15.2095      2.00000
    166     -15.2079      2.00000
    167     -15.1851      2.00000
    168     -15.1527      2.00000
    169     -15.1460      2.00000
    170     -15.1277      2.00000
    171     -15.1192      2.00000
    172     -15.0984      2.00000
    173     -15.0867      2.00000
    174     -15.0748      2.00000
    175     -15.0485      2.00000
    176     -15.0408      2.00000
    177     -15.0274      2.00000
    178     -15.0192      2.00000
    179     -15.0021      2.00000
    180     -14.9776      2.00000
    181     -14.9626      2.00000
    182     -14.9545      2.00000
    183     -14.9325      2.00000
    184     -14.9216      2.00000
    185     -14.9105      2.00000
    186     -14.8925      2.00000
    187     -14.8912      2.00000
    188     -14.8786      2.00000
    189     -14.8624      2.00000
    190     -14.8261      2.00000
    191     -14.8007      2.00000
    192     -14.7900      2.00000
    193     -14.7657      2.00000
    194     -14.7076      2.00000
    195     -14.6152      2.00000
    196     -14.5566      2.00000
    197     -14.4860      2.00000
    198      -5.5101      2.00000
    199      -5.4161      2.00000
    200      -5.3607      2.00000
    201      -5.1429      2.00000
    202      -5.1147      2.00000
    203      -5.0393      2.00000
    204      -5.0189      2.00000
    205      -5.0049      2.00000
    206      -4.9762      2.00000
    207      -4.9174      2.00000
    208      -4.8344      2.00000
    209      -4.8239      2.00000
    210      -4.7816      2.00000
    211      -4.7336      2.00000
    212      -4.7074      2.00000
    213      -4.6956      2.00000
    214      -4.6327      2.00000
    215      -4.5666      2.00000
    216      -3.6632      2.00000
    217      -3.4712      2.00000
    218      -3.3804      2.00000
    219      -3.3084      2.00000
    220      -3.2042      2.00000
    221      -3.1879      2.00000
    222      -3.1751      2.00000
    223      -3.1451      2.00000
    224      -3.1329      2.00000
    225      -3.0728      2.00000
    226      -3.0527      2.00000
    227      -3.0346      2.00000
    228      -3.0241      2.00000
    229      -3.0011      2.00000
    230      -2.9875      2.00000
    231      -2.9690      2.00000
    232      -2.9503      2.00000
    233      -2.9269      2.00000
    234      -2.8994      2.00000
    235      -2.8363      2.00000
    236      -2.8183      2.00000
    237      -2.8038      2.00000
    238      -2.7896      2.00000
    239      -2.7782      2.00000
    240      -2.7632      2.00000
    241      -2.7517      2.00000
    242      -2.7331      2.00000
    243      -2.7316      2.00000
    244      -2.7179      2.00000
    245      -2.6891      2.00000
    246      -2.6677      2.00000
    247      -2.6354      2.00000
    248      -2.6298      2.00000
    249      -2.6227      2.00000
    250      -2.6058      2.00000
    251      -2.5917      2.00000
    252      -2.5500      2.00000
    253      -2.5341      2.00000
    254      -2.5203      2.00000
    255      -2.4834      2.00000
    256      -2.4710      2.00000
    257      -2.4459      2.00000
    258      -2.4315      2.00000
    259      -2.4100      2.00000
    260      -2.3768      2.00000
    261      -2.3713      2.00000
    262      -2.3629      2.00000
    263      -2.3168      2.00000
    264      -2.2987      2.00000
    265      -2.2550      2.00000
    266      -2.2390      2.00000
    267      -2.2225      2.00000
    268      -2.2116      2.00000
    269      -2.1762      2.00000
    270      -2.1514      2.00000
    271      -2.1160      2.00000
    272      -2.0625      2.00000
    273      -1.9510      2.00000
    274      -1.6441      2.00000
    275      -1.3462      2.00000
    276      -1.2760      2.00000
    277      -1.2041      2.00000
    278      -1.1415      2.00000
    279      -1.1362      2.00000
    280      -1.0678      2.00000
    281      -1.0125      2.00000
    282      -0.9682      2.00000
    283      -0.9176      2.00000
    284      -0.9046      2.00000
    285      -0.8475      2.00000
    286      -0.8429      2.00000
    287      -0.8205      2.00000
    288      -0.8105      2.00000
    289      -0.8081      2.00000
    290      -0.7852      2.00000
    291      -0.7678      2.00000
    292      -0.7399      2.00000
    293      -0.7271      2.00000
    294      -0.7080      2.00000
    295      -0.6951      2.00000
    296      -0.6809      2.00000
    297      -0.6611      2.00000
    298      -0.6331      2.00000
    299      -0.6052      2.00000
    300      -0.5956      2.00000
    301      -0.5839      2.00000
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    303      -0.5457      2.00000
    304      -0.5254      2.00000
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    307      -0.4438      2.00000
    308      -0.4334      2.00000
    309      -0.4231      2.00000
    310      -0.4161      2.00000
    311      -0.3902      2.00000
    312      -0.3802      2.00000
    313      -0.3662      2.00000
    314      -0.3548      2.00000
    315      -0.3432      2.00000
    316      -0.3289      2.00000
    317      -0.3155      2.00000
    318      -0.3018      2.00000
    319      -0.2919      2.00000
    320      -0.2803      2.00000
    321      -0.2631      2.00000
    322      -0.2480      2.00000
    323      -0.2398      2.00000
    324      -0.2213      2.00000
    325      -0.2048      2.00000
    326      -0.1916      2.00000
    327      -0.1781      2.00000
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    329      -0.1616      2.00000
    330      -0.1278      2.00000
    331      -0.1006      2.00000
    332      -0.0609      2.00000
    333      -0.0429      2.00000
    334      -0.0374      2.00000
    335      -0.0309      2.00000
    336      -0.0095      2.00000
    337       0.0176      2.00000
    338       0.0232      2.00000
    339       0.0366      2.00000
    340       0.0705      2.00000
    341       0.1034      2.00000
    342       0.1221      2.00000
    343       0.1505      2.00000
    344       0.1628      2.00000
    345       0.1841      2.00000
    346       0.1955      2.00000
    347       0.2152      2.00000
    348       0.2306      2.00000
    349       0.2669      2.00000
    350       0.2977      2.00000
    351       0.3036      2.00000
    352       0.3399      2.00000
    353       0.3630      2.00000
    354       0.3838      2.00000
    355       0.4140      2.00000
    356       0.4380      2.00000
    357       0.4534      2.00000
    358       0.4868      2.00000
    359       0.5094      2.00000
    360       0.5218      2.00000
    361       0.5917      2.00000
    362       0.6099      2.00000
    363       0.6454      2.00000
    364       0.6680      2.00000
    365       0.6827      2.00000
    366       0.7282      2.00000
    367       0.7685      2.00000
    368       0.8357      2.00000
    369       0.8500      2.00000
    370       0.8767      2.00000
    371       0.8855      2.00000
    372       0.9386      2.00000
    373       0.9474      2.00000
    374       0.9627      2.00000
    375       1.0068      2.00000
    376       1.0435      2.00000
    377       1.0559      2.00000
    378       1.0725      2.00000
    379       1.0827      2.00000
    380       1.1256      2.00000
    381       1.1386      2.00000
    382       1.1512      2.00000
    383       1.1858      2.00000
    384       1.1905      2.00000
    385       1.2089      2.00000
    386       1.2171      2.00000
    387       1.2268      2.00000
    388       1.2408      2.00000
    389       1.2499      2.00000
    390       1.2793      2.00000
    391       1.2827      2.00000
    392       1.3086      2.00000
    393       1.3250      2.00000
    394       1.3463      2.00000
    395       1.3537      2.00000
    396       1.3571      2.00000
    397       1.3752      2.00000
    398       1.3893      2.00000
    399       1.4052      2.00000
    400       1.4256      2.00000
    401       1.4363      2.00000
    402       1.4416      2.00000
    403       1.4617      2.00000
    404       1.4717      2.00000
    405       1.4812      2.00000
    406       1.4938      2.00000
    407       1.5199      2.00000
    408       1.5354      2.00000
    409       1.5610      2.00000
    410       1.5726      2.00000
    411       1.5824      2.00000
    412       1.5832      2.00000
    413       1.6094      2.00000
    414       1.6275      2.00000
    415       1.6564      2.00000
    416       1.6738      2.00000
    417       1.6833      2.00000
    418       1.7044      2.00000
    419       1.7273      2.00000
    420       1.7474      2.00000
    421       1.7609      2.00000
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    424       1.8450      2.00000
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    427       1.9594      2.00000
    428       2.0130      2.00000
    429       6.2700      0.00000
    430       7.7002      0.00000
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    432       7.8937      0.00000
    433       7.9133      0.00000
    434       8.0405      0.00000
    435       8.1495      0.00000
    436       8.2301      0.00000
    437       8.2645      0.00000
    438       8.3115      0.00000
    439       8.3782      0.00000
    440       8.4018      0.00000
    441       8.4937      0.00000
    442       8.4952      0.00000
    443       8.5216      0.00000
    444       8.5642      0.00000
    445       8.5979      0.00000
    446       8.6246      0.00000
    447       8.6346      0.00000
    448       8.6467      0.00000
    449       8.6754      0.00000
    450       8.6884      0.00000
    451       8.7333      0.00000
    452       8.7858      0.00000
    453       8.7918      0.00000
    454       8.8200      0.00000
    455       8.8417      0.00000
    456       8.8602      0.00000
    457       8.8748      0.00000
    458       8.8900      0.00000
    459       8.8993      0.00000
    460       8.9194      0.00000
    461       8.9429      0.00000
    462       8.9538      0.00000
    463       8.9886      0.00000
    464       9.0123      0.00000
    465       9.0235      0.00000
    466       9.0443      0.00000
    467       9.0648      0.00000
    468       9.0902      0.00000
    469       9.1099      0.00000
    470       9.1156      0.00000
    471       9.1329      0.00000
    472       9.1551      0.00000
    473       9.1664      0.00000
    474       9.1791      0.00000
    475       9.2046      0.00000
    476       9.2232      0.00000
    477       9.2261      0.00000
    478       9.2383      0.00000
    479       9.2565      0.00000
    480       9.2855      0.00000
    481       9.2915      0.00000
    482       9.3042      0.00000
    483       9.3116      0.00000
    484       9.3251      0.00000
    485       9.3538      0.00000
    486       9.3581      0.00000
    487       9.3751      0.00000
    488       9.3810      0.00000
    489       9.4003      0.00000
    490       9.4160      0.00000
    491       9.4322      0.00000
    492       9.4383      0.00000
    493       9.4743      0.00000
    494       9.4897      0.00000
    495       9.5015      0.00000
    496       9.5107      0.00000
    497       9.5166      0.00000
    498       9.5335      0.00000
    499       9.5382      0.00000
    500       9.5618      0.00000
    501       9.5661      0.00000
    502       9.5764      0.00000
    503       9.5858      0.00000
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    506       9.6299      0.00000
    507       9.6483      0.00000
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    510       9.6847      0.00000
    511       9.6880      0.00000
    512       9.7089      0.00000
    513       9.7161      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4688      2.00000
      2     -36.4686      2.00000
      3     -36.4685      2.00000
      4     -36.3538      2.00000
      5     -36.3157      2.00000
      6     -36.2656      2.00000
      7     -36.2494      2.00000
      8     -35.9981      2.00000
      9     -35.9675      2.00000
     10     -35.9108      2.00000
     11     -35.9044      2.00000
     12     -35.8272      2.00000
     13     -35.8181      2.00000
     14     -35.7952      2.00000
     15     -35.7921      2.00000
     16     -35.7921      2.00000
     17     -35.7529      2.00000
     18     -35.7353      2.00000
     19     -35.7234      2.00000
     20     -35.7200      2.00000
     21     -35.7200      2.00000
     22     -35.5832      2.00000
     23     -35.5804      2.00000
     24     -35.5804      2.00000
     25     -35.5514      2.00000
     26     -35.5486      2.00000
     27     -35.5486      2.00000
     28     -35.4737      2.00000
     29     -35.4710      2.00000
     30     -35.4710      2.00000
     31     -18.7557      2.00000
     32     -18.6807      2.00000
     33     -18.6217      2.00000
     34     -18.4451      2.00000
     35     -18.4001      2.00000
     36     -18.3821      2.00000
     37     -18.3436      2.00000
     38     -18.3190      2.00000
     39     -18.2795      2.00000
     40     -18.1615      2.00000
     41     -18.1349      2.00000
     42     -18.0853      2.00000
     43     -18.0701      2.00000
     44     -18.0498      2.00000
     45     -18.0353      2.00000
     46     -18.0163      2.00000
     47     -17.9477      2.00000
     48     -17.8872      2.00000
     49     -17.8202      2.00000
     50     -17.8050      2.00000
     51     -17.7446      2.00000
     52     -17.6430      2.00000
     53     -17.6008      2.00000
     54     -17.5978      2.00000
     55     -17.5923      2.00000
     56     -17.5539      2.00000
     57     -17.5275      2.00000
     58     -17.4927      2.00000
     59     -17.4762      2.00000
     60     -17.4638      2.00000
     61     -17.4562      2.00000
     62     -17.4495      2.00000
     63     -17.4094      2.00000
     64     -17.3232      2.00000
     65     -17.3080      2.00000
     66     -17.2961      2.00000
     67     -17.2833      2.00000
     68     -17.2704      2.00000
     69     -17.2563      2.00000
     70     -17.2332      2.00000
     71     -17.2230      2.00000
     72     -17.1980      2.00000
     73     -17.1843      2.00000
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    157     -15.2956      2.00000
    158     -15.2656      2.00000
    159     -15.2623      2.00000
    160     -15.2528      2.00000
    161     -15.2409      2.00000
    162     -15.2396      2.00000
    163     -15.2300      2.00000
    164     -15.2198      2.00000
    165     -15.2095      2.00000
    166     -15.2079      2.00000
    167     -15.1851      2.00000
    168     -15.1527      2.00000
    169     -15.1460      2.00000
    170     -15.1277      2.00000
    171     -15.1191      2.00000
    172     -15.0984      2.00000
    173     -15.0867      2.00000
    174     -15.0749      2.00000
    175     -15.0485      2.00000
    176     -15.0408      2.00000
    177     -15.0274      2.00000
    178     -15.0192      2.00000
    179     -15.0021      2.00000
    180     -14.9776      2.00000
    181     -14.9626      2.00000
    182     -14.9545      2.00000
    183     -14.9325      2.00000
    184     -14.9216      2.00000
    185     -14.9104      2.00000
    186     -14.8925      2.00000
    187     -14.8912      2.00000
    188     -14.8786      2.00000
    189     -14.8624      2.00000
    190     -14.8261      2.00000
    191     -14.8007      2.00000
    192     -14.7900      2.00000
    193     -14.7657      2.00000
    194     -14.7076      2.00000
    195     -14.6152      2.00000
    196     -14.5566      2.00000
    197     -14.4860      2.00000
    198      -5.5101      2.00000
    199      -5.4161      2.00000
    200      -5.3607      2.00000
    201      -5.1429      2.00000
    202      -5.1147      2.00000
    203      -5.0393      2.00000
    204      -5.0189      2.00000
    205      -5.0049      2.00000
    206      -4.9762      2.00000
    207      -4.9174      2.00000
    208      -4.8344      2.00000
    209      -4.8239      2.00000
    210      -4.7816      2.00000
    211      -4.7336      2.00000
    212      -4.7074      2.00000
    213      -4.6956      2.00000
    214      -4.6327      2.00000
    215      -4.5666      2.00000
    216      -3.6632      2.00000
    217      -3.4712      2.00000
    218      -3.3804      2.00000
    219      -3.3084      2.00000
    220      -3.2042      2.00000
    221      -3.1879      2.00000
    222      -3.1751      2.00000
    223      -3.1451      2.00000
    224      -3.1329      2.00000
    225      -3.0728      2.00000
    226      -3.0527      2.00000
    227      -3.0346      2.00000
    228      -3.0241      2.00000
    229      -3.0011      2.00000
    230      -2.9875      2.00000
    231      -2.9690      2.00000
    232      -2.9503      2.00000
    233      -2.9269      2.00000
    234      -2.8994      2.00000
    235      -2.8363      2.00000
    236      -2.8183      2.00000
    237      -2.8038      2.00000
    238      -2.7896      2.00000
    239      -2.7782      2.00000
    240      -2.7632      2.00000
    241      -2.7517      2.00000
    242      -2.7331      2.00000
    243      -2.7316      2.00000
    244      -2.7179      2.00000
    245      -2.6891      2.00000
    246      -2.6677      2.00000
    247      -2.6354      2.00000
    248      -2.6298      2.00000
    249      -2.6227      2.00000
    250      -2.6058      2.00000
    251      -2.5917      2.00000
    252      -2.5500      2.00000
    253      -2.5341      2.00000
    254      -2.5203      2.00000
    255      -2.4834      2.00000
    256      -2.4710      2.00000
    257      -2.4460      2.00000
    258      -2.4315      2.00000
    259      -2.4100      2.00000
    260      -2.3769      2.00000
    261      -2.3713      2.00000
    262      -2.3629      2.00000
    263      -2.3168      2.00000
    264      -2.2987      2.00000
    265      -2.2550      2.00000
    266      -2.2390      2.00000
    267      -2.2225      2.00000
    268      -2.2116      2.00000
    269      -2.1762      2.00000
    270      -2.1514      2.00000
    271      -2.1160      2.00000
    272      -2.0625      2.00000
    273      -1.9510      2.00000
    274      -1.6441      2.00000
    275      -1.3462      2.00000
    276      -1.2760      2.00000
    277      -1.2040      2.00000
    278      -1.1415      2.00000
    279      -1.1362      2.00000
    280      -1.0678      2.00000
    281      -1.0125      2.00000
    282      -0.9682      2.00000
    283      -0.9176      2.00000
    284      -0.9046      2.00000
    285      -0.8475      2.00000
    286      -0.8429      2.00000
    287      -0.8205      2.00000
    288      -0.8105      2.00000
    289      -0.8081      2.00000
    290      -0.7852      2.00000
    291      -0.7678      2.00000
    292      -0.7399      2.00000
    293      -0.7272      2.00000
    294      -0.7080      2.00000
    295      -0.6951      2.00000
    296      -0.6809      2.00000
    297      -0.6611      2.00000
    298      -0.6331      2.00000
    299      -0.6052      2.00000
    300      -0.5956      2.00000
    301      -0.5839      2.00000
    302      -0.5521      2.00000
    303      -0.5457      2.00000
    304      -0.5254      2.00000
    305      -0.5029      2.00000
    306      -0.4804      2.00000
    307      -0.4438      2.00000
    308      -0.4334      2.00000
    309      -0.4231      2.00000
    310      -0.4161      2.00000
    311      -0.3902      2.00000
    312      -0.3802      2.00000
    313      -0.3662      2.00000
    314      -0.3548      2.00000
    315      -0.3433      2.00000
    316      -0.3289      2.00000
    317      -0.3155      2.00000
    318      -0.3018      2.00000
    319      -0.2919      2.00000
    320      -0.2803      2.00000
    321      -0.2631      2.00000
    322      -0.2479      2.00000
    323      -0.2398      2.00000
    324      -0.2213      2.00000
    325      -0.2048      2.00000
    326      -0.1916      2.00000
    327      -0.1781      2.00000
    328      -0.1671      2.00000
    329      -0.1616      2.00000
    330      -0.1278      2.00000
    331      -0.1006      2.00000
    332      -0.0609      2.00000
    333      -0.0429      2.00000
    334      -0.0374      2.00000
    335      -0.0309      2.00000
    336      -0.0095      2.00000
    337       0.0176      2.00000
    338       0.0232      2.00000
    339       0.0366      2.00000
    340       0.0705      2.00000
    341       0.1034      2.00000
    342       0.1221      2.00000
    343       0.1505      2.00000
    344       0.1628      2.00000
    345       0.1841      2.00000
    346       0.1955      2.00000
    347       0.2152      2.00000
    348       0.2306      2.00000
    349       0.2669      2.00000
    350       0.2977      2.00000
    351       0.3036      2.00000
    352       0.3399      2.00000
    353       0.3630      2.00000
    354       0.3838      2.00000
    355       0.4140      2.00000
    356       0.4380      2.00000
    357       0.4534      2.00000
    358       0.4868      2.00000
    359       0.5094      2.00000
    360       0.5218      2.00000
    361       0.5917      2.00000
    362       0.6099      2.00000
    363       0.6454      2.00000
    364       0.6680      2.00000
    365       0.6827      2.00000
    366       0.7282      2.00000
    367       0.7685      2.00000
    368       0.8357      2.00000
    369       0.8500      2.00000
    370       0.8767      2.00000
    371       0.8855      2.00000
    372       0.9386      2.00000
    373       0.9474      2.00000
    374       0.9627      2.00000
    375       1.0068      2.00000
    376       1.0435      2.00000
    377       1.0559      2.00000
    378       1.0725      2.00000
    379       1.0827      2.00000
    380       1.1256      2.00000
    381       1.1386      2.00000
    382       1.1512      2.00000
    383       1.1858      2.00000
    384       1.1905      2.00000
    385       1.2089      2.00000
    386       1.2171      2.00000
    387       1.2268      2.00000
    388       1.2408      2.00000
    389       1.2499      2.00000
    390       1.2793      2.00000
    391       1.2827      2.00000
    392       1.3086      2.00000
    393       1.3250      2.00000
    394       1.3463      2.00000
    395       1.3537      2.00000
    396       1.3571      2.00000
    397       1.3752      2.00000
    398       1.3893      2.00000
    399       1.4052      2.00000
    400       1.4256      2.00000
    401       1.4363      2.00000
    402       1.4416      2.00000
    403       1.4617      2.00000
    404       1.4717      2.00000
    405       1.4812      2.00000
    406       1.4938      2.00000
    407       1.5198      2.00000
    408       1.5354      2.00000
    409       1.5610      2.00000
    410       1.5726      2.00000
    411       1.5824      2.00000
    412       1.5832      2.00000
    413       1.6094      2.00000
    414       1.6275      2.00000
    415       1.6564      2.00000
    416       1.6738      2.00000
    417       1.6833      2.00000
    418       1.7044      2.00000
    419       1.7273      2.00000
    420       1.7474      2.00000
    421       1.7609      2.00000
    422       1.7826      2.00000
    423       1.8036      2.00000
    424       1.8450      2.00000
    425       1.9002      2.00000
    426       1.9279      2.00000
    427       1.9594      2.00000
    428       2.0130      2.00000
    429       6.2700      0.00000
    430       7.7002      0.00000
    431       7.8595      0.00000
    432       7.8936      0.00000
    433       7.9133      0.00000
    434       8.0405      0.00000
    435       8.1495      0.00000
    436       8.2301      0.00000
    437       8.2645      0.00000
    438       8.3115      0.00000
    439       8.3782      0.00000
    440       8.4018      0.00000
    441       8.4937      0.00000
    442       8.4952      0.00000
    443       8.5216      0.00000
    444       8.5642      0.00000
    445       8.5979      0.00000
    446       8.6246      0.00000
    447       8.6346      0.00000
    448       8.6467      0.00000
    449       8.6754      0.00000
    450       8.6884      0.00000
    451       8.7333      0.00000
    452       8.7858      0.00000
    453       8.7918      0.00000
    454       8.8200      0.00000
    455       8.8417      0.00000
    456       8.8602      0.00000
    457       8.8748      0.00000
    458       8.8900      0.00000
    459       8.8993      0.00000
    460       8.9194      0.00000
    461       8.9429      0.00000
    462       8.9538      0.00000
    463       8.9886      0.00000
    464       9.0123      0.00000
    465       9.0235      0.00000
    466       9.0443      0.00000
    467       9.0648      0.00000
    468       9.0902      0.00000
    469       9.1099      0.00000
    470       9.1156      0.00000
    471       9.1329      0.00000
    472       9.1551      0.00000
    473       9.1664      0.00000
    474       9.1791      0.00000
    475       9.2046      0.00000
    476       9.2232      0.00000
    477       9.2261      0.00000
    478       9.2383      0.00000
    479       9.2565      0.00000
    480       9.2855      0.00000
    481       9.2915      0.00000
    482       9.3042      0.00000
    483       9.3116      0.00000
    484       9.3251      0.00000
    485       9.3538      0.00000
    486       9.3581      0.00000
    487       9.3751      0.00000
    488       9.3810      0.00000
    489       9.4003      0.00000
    490       9.4160      0.00000
    491       9.4323      0.00000
    492       9.4383      0.00000
    493       9.4743      0.00000
    494       9.4897      0.00000
    495       9.5015      0.00000
    496       9.5107      0.00000
    497       9.5166      0.00000
    498       9.5335      0.00000
    499       9.5382      0.00000
    500       9.5618      0.00000
    501       9.5661      0.00000
    502       9.5764      0.00000
    503       9.5858      0.00000
    504       9.6052      0.00000
    505       9.6188      0.00000
    506       9.6299      0.00000
    507       9.6483      0.00000
    508       9.6556      0.00000
    509       9.6615      0.00000
    510       9.6845      0.00000
    511       9.6881      0.00000
    512       9.7089      0.00000
    513       9.7167      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
 12.338 -15.025   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.025  18.317  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.516   0.026   0.020  10.238  -0.035  -0.027
 -0.065   0.083   0.026  -8.595  -0.053  -0.035  10.342   0.071
 -0.043   0.055   0.020  -0.053  -8.547  -0.027   0.071  10.278
 -0.029   0.037  10.238  -0.035  -0.027 -12.155   0.047   0.036
  0.082  -0.105  -0.035  10.342   0.071   0.047 -12.296  -0.095
  0.054  -0.069  -0.027   0.071  10.278   0.036  -0.095 -12.210
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.086   0.248   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.081   0.232   0.153  -0.020   0.060   0.040
 -0.086  -0.081   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.248   0.232  -0.037   2.379   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16640.51776-16640.53186-15279.50338     0.00201     0.00167    -0.00111
  Hartree  5675.13666  5675.12590  6411.83857    -0.00092     0.00034     0.00021
  E(xc)   -4017.33610 -4017.33627 -4012.45885    -0.00013     0.00000     0.00000
  Local   -2164.83644 -2164.81403 -4203.24706    -0.00336    -0.00189     0.00086
  n-local -2152.06731 -2152.06648 -2169.24780     0.00162     0.00008    -0.00011
  augment  1156.46636  1156.46843  1158.97369     0.00094    -0.00000    -0.00000
  Kinetic 14973.86021 14973.85873 14925.19314    -0.00076    -0.00014    -0.00004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.31458   -49.31576   -48.47189    -0.00060     0.00006    -0.00020
  in kB     -48.22340   -48.22455   -47.39935    -0.00059     0.00006    -0.00020
  external pressure =      -47.95 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 0.446E+01 0.107E+03   -.111E+03 0.498E+01 -.134E+03   0.175E+02 -.944E+01 0.267E+02   0.315E-04 -.135E-03 0.870E-05
   0.967E+02 0.920E+01 0.749E+02   -.115E+03 -.363E+00 -.102E+03   0.182E+02 -.882E+01 0.276E+02   -.109E-03 0.127E-03 0.750E-03
   0.131E+03 0.147E+02 0.127E+03   -.148E+03 -.432E+01 -.152E+03   0.173E+02 -.104E+02 0.254E+02   -.140E-02 -.518E-03 -.137E-02
   -.873E+02 0.200E+01 -.123E+03   0.103E+03 -.131E+02 0.150E+03   -.159E+02 0.111E+02 -.266E+02   0.853E-04 0.653E-04 0.780E-03
   -.151E+03 -.114E+02 -.758E+02   0.169E+03 0.163E+01 0.104E+03   -.180E+02 0.973E+01 -.278E+02   -.455E-04 -.944E-03 -.238E-03
   -.875E+02 -.137E+01 -.908E+02   0.104E+03 -.905E+01 0.118E+03   -.166E+02 0.104E+02 -.276E+02   -.201E-03 -.881E-04 0.539E-03
   -.506E+02 0.788E+02 0.107E+03   0.512E+02 -.987E+02 -.134E+03   -.571E+00 0.199E+02 0.267E+02   0.100E-03 0.933E-04 0.661E-05
   -.563E+02 0.792E+02 0.749E+02   0.578E+02 -.994E+02 -.102E+03   -.144E+01 0.201E+02 0.276E+02   -.573E-04 -.158E-03 0.753E-03
   -.782E+02 0.106E+03 0.127E+03   0.779E+02 -.126E+03 -.152E+03   0.332E+00 0.202E+02 0.254E+02   0.115E-02 -.957E-03 -.137E-02
   0.419E+02 -.766E+02 -.123E+03   -.403E+02 0.960E+02 0.150E+03   -.166E+01 -.193E+02 -.266E+02   -.990E-04 0.436E-04 0.781E-03
   0.854E+02 -.125E+03 -.758E+02   -.860E+02 0.146E+03 0.104E+03   0.583E+00 -.205E+02 -.278E+02   0.838E-03 0.430E-03 -.241E-03
   0.449E+02 -.751E+02 -.908E+02   -.442E+02 0.947E+02 0.118E+03   -.700E+00 -.196E+02 -.276E+02   0.178E-03 -.131E-03 0.540E-03
   -.429E+02 -.833E+02 0.107E+03   0.598E+02 0.937E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   -.131E-03 0.403E-04 0.728E-05
   -.404E+02 -.884E+02 0.749E+02   0.572E+02 0.997E+02 -.102E+03   -.167E+02 -.113E+02 0.276E+02   0.163E-03 0.281E-04 0.753E-03
   -.528E+02 -.121E+03 0.127E+03   0.704E+02 0.131E+03 -.152E+03   -.177E+02 -.982E+01 0.254E+02   0.254E-03 0.148E-02 -.137E-02
   0.454E+02 0.746E+02 -.123E+03   -.630E+02 -.829E+02 0.150E+03   0.176E+02 0.823E+01 -.266E+02   0.136E-04 -.107E-03 0.781E-03
   0.657E+02 0.137E+03 -.758E+02   -.832E+02 -.147E+03 0.104E+03   0.174E+02 0.107E+02 -.278E+02   -.793E-03 0.512E-03 -.238E-03
   0.425E+02 0.764E+02 -.908E+02   -.599E+02 -.856E+02 0.118E+03   0.173E+02 0.918E+01 -.276E+02   0.244E-04 0.219E-03 0.538E-03
   -.939E+02 -.557E+01 0.918E+02   0.112E+03 -.351E+01 -.119E+03   -.178E+02 0.905E+01 0.272E+02   -.348E-03 -.103E-03 -.170E-03
   -.148E+03 -.116E+02 0.645E+02   0.167E+03 0.292E+01 -.918E+02   -.189E+02 0.868E+01 0.273E+02   -.792E-05 -.810E-03 0.667E-04
   -.933E+02 -.187E+01 0.126E+03   0.110E+03 -.789E+01 -.153E+03   -.171E+02 0.976E+01 0.263E+02   0.987E-04 0.597E-04 -.473E-03
   0.873E+02 0.423E+00 -.106E+03   -.104E+03 0.103E+02 0.134E+03   0.163E+02 -.107E+02 -.271E+02   0.815E-04 -.139E-03 0.417E-04
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 -----------------------------------------------------------------------------------------------
   0.549E-03 -.709E-03 -.124E+03   0.190E-12 -.337E-12 -.199E-12   -.588E-03 0.785E-03 0.124E+03   0.528E-05 -.275E-06 -.485E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83978      0.68276      0.42403         0.004363     -0.000758     -0.005891
      2.83398      0.66373      7.35498        -0.029649      0.014064     -0.025057
      2.90021      0.71520     14.23144        -0.001745     -0.001514     -0.060834
      1.86160      7.53116      6.38525         0.012813      0.006924      0.016372
      2.09013      7.59316     13.26814         0.016668     -0.006922      0.055281
      1.87999      7.55384     20.19787         0.006502     -0.025524      0.022232
      7.54099      2.11793      0.42404        -0.001501      0.004033     -0.006065
      7.56037      2.12243      7.35498         0.002608     -0.032551     -0.024930
      7.48268      2.15406     14.23144         0.002161     -0.000754     -0.060852
     -2.67690      6.11902      6.38525        -0.012402      0.007776      0.016570
     -2.84486      6.28593     13.26815        -0.002348      0.017898      0.055221
     -2.70575      6.12361     20.19787         0.018858      0.018340      0.022130
      3.94748      5.47171      0.42403        -0.002791     -0.003349     -0.005986
      3.93390      5.48626      7.35498         0.026879      0.018520     -0.024909
      3.94535      5.40316     14.23144        -0.000456      0.002246     -0.060808
      0.81530      2.89464      6.38525        -0.000446     -0.014585      0.016445
      0.75473      2.66572     13.26814        -0.014393     -0.010985      0.055361
      0.82575      2.86736     20.19787        -0.025284      0.007185      0.022084
      1.94474      7.59941      3.88574         0.002039     -0.027333     -0.011380
      2.13713      7.62989     10.81111        -0.002683     -0.004961     -0.043734
      1.93012      7.57964     17.69665         0.009913      0.003538     -0.017591
      2.90501      0.72801      2.92614         0.009729     -0.013694     -0.008278
      2.95590      0.75005      9.85788         0.017293     -0.010401      0.018969
      2.90665      0.70454     16.73425        -0.033562      0.024514      0.050837
     -2.77760      6.15690      3.88574         0.022644      0.015552     -0.011511
     -2.90018      6.30828     10.81110         0.005672      0.000170     -0.043745
     -2.75315      6.15413     17.69665        -0.008014      0.006851     -0.017641
      7.46918      2.15181      2.92614         0.007001      0.015297     -0.008327
      7.42465      2.18485      9.85789         0.000348      0.020299      0.018701
      7.48868      2.16496     16.73425        -0.004461     -0.041300      0.050787
      0.83284      2.78850      3.88574        -0.024660      0.011902     -0.011329
      0.76304      2.60665     10.81111        -0.003051      0.004814     -0.043922
      0.82302      2.81105     17.69665        -0.001805     -0.010283     -0.017420
      3.95404      5.39260      2.92614        -0.016729     -0.001575     -0.008270
      3.94769      5.33750      9.85789        -0.017741     -0.009857      0.018686
      3.93290      5.40291     16.73425         0.037953      0.016746      0.050696
     -0.84788      4.02634      1.67189         0.076177      0.062719      0.005329
     -0.84423      4.02954      8.61259         0.015537      0.055317      0.030389
     -0.84807      4.03445     15.46404         0.039373      0.062198     -0.033697
      5.62127      4.24837      5.13971        -0.009714     -0.008832      0.022718
      5.59836      4.29556     12.04025        -0.062198     -0.031400      0.000170
      5.62138      4.24759     18.94043        -0.028707     -0.015525     -0.010113
      1.71310      5.52494      1.67189        -0.092319      0.034574      0.005332
      1.70851      5.52650      8.61259        -0.055588     -0.014240      0.030396
      1.70617      5.52073     15.46404        -0.073485      0.002990     -0.033692
      3.06233      2.74399      5.13971         0.012557     -0.004018      0.022718
      3.03291      2.70054     12.04025         0.058350     -0.038173      0.000153
      3.06295      2.74447     18.94042         0.027590     -0.017027     -0.010104
     -0.86523      6.99353      1.67189         0.016207     -0.097204      0.005338
     -0.86428      6.98877      8.61259         0.040190     -0.041345      0.030455
     -0.85811      6.98963     15.46404         0.034163     -0.065230     -0.033691
      5.64464      1.28006      5.13971        -0.002805      0.012845      0.022709
      5.69696      1.27631     12.04024         0.003970      0.069519      0.000188
      5.64391      1.28035     18.94043         0.000921      0.032571     -0.010098
      5.02672      1.02971      1.62983         0.000925      0.008081     -0.005605
      5.04226      1.02099      8.53046         0.086050      0.041056     -0.021400
      5.05283      1.01814     15.46693         0.103082      0.074283      0.010297
     -0.25074      7.24441      5.08392        -0.035905     -0.030383     -0.023111
     -0.06890      7.21216     12.00580        -0.051883      0.047078      0.013546
     -0.24913      7.24483     18.90738        -0.027749     -0.043377      0.013822
      6.14704      3.83841      1.62982        -0.007278     -0.003342     -0.005609
      6.14682      3.85622      8.53046        -0.078304      0.053781     -0.021417
      6.14400      3.86681     15.46693        -0.115883      0.052128      0.010290
     -1.37240      4.43307      5.08392         0.044304     -0.015909     -0.023105
     -1.43538      4.60668     12.00580        -0.014825     -0.068522      0.013531
     -1.37356      4.43425     18.90737         0.051272     -0.002228      0.013824
      3.15448      3.40429      1.62983         0.006528     -0.004859     -0.005597
      3.13917      3.39518      8.53046        -0.007420     -0.094723     -0.021428
      3.13141      3.38745     15.46693         0.012800     -0.126320      0.010299
      1.62312      4.86735      5.08392        -0.008370      0.046185     -0.023099
      1.50427      4.72600     12.00580         0.066748      0.021489      0.013516
      1.62268      4.86575     18.90738        -0.023724      0.045512      0.013824
      0.00000     -0.00000      1.89875         0.000003     -0.000001     -0.010261
     -4.77607      8.27241     15.79663         0.000001     -0.000005      0.026106
     -0.00000      0.00000      5.36542         0.000004     -0.000001     -0.048748
      0.00000     -0.00000      8.76400        -0.000001     -0.000001     -0.048725
     -0.00000      0.00000     19.16906        -0.000001      0.000004      0.025559
      1.19670      2.07199      1.65237        -0.000413     -0.010606      0.002123
      1.19040      2.06088      8.51320        -0.000717     -0.014809     -0.006179
      1.18905      2.03424     15.52451        -0.002727     -0.017514      0.015419
      3.58132      6.20113      5.09036         0.004799     -0.005414     -0.012026
      3.48409      5.91436     12.03620        -0.026157     -0.018133     -0.001713
      3.57718      6.19826     18.95124         0.006367      0.000051      0.006622
      7.15941      0.00038      1.65237         0.009401      0.004926      0.002123
      7.17218      0.00048      8.51320         0.013177      0.006754     -0.006178
      7.19593      0.01263     15.52450         0.016525      0.006401      0.015463
      2.39115      0.00095      5.09036         0.002292      0.006870     -0.011985
      2.68811      0.06013     12.03620         0.028777     -0.013560     -0.001719
      2.39571     -0.00120     18.95124        -0.003216      0.005486      0.006624
     -3.58004      6.20004      1.65237        -0.008971      0.005655      0.002118
     -3.58650      6.21105      8.51320        -0.012437      0.008055     -0.006189
     -3.60890      6.22554     15.52451        -0.013803      0.011118      0.015441
     -1.19640      2.07032      5.09036        -0.007090     -0.001445     -0.012025
     -1.39614      2.29791     12.03620        -0.002607      0.031715     -0.001702
     -1.19681      2.07535     18.95125        -0.003151     -0.005537      0.006607
     -0.00000      5.51494      6.81443         0.000002      0.000005      0.019078
     -0.00000      5.51494     13.80390        -0.000007      0.000002      0.018547
     -0.00000      5.51494     20.67821        -0.000005      0.000002      0.004040
      4.77608      2.75747      6.80033         0.000003     -0.000012     -0.056595
      4.77608      2.75747     13.78989        -0.000026      0.000020      0.038557
      4.77608      2.75747     20.65526         0.000004      0.000006      0.024930
      4.77608      2.75747      3.38092         0.000016      0.000017     -0.007623
      4.77608      2.75747     10.25437        -0.000007     -0.000009     -0.029886
      4.77608      2.75747     17.24650         0.000003     -0.000008      0.025501
      0.00000      5.51494      3.35920         0.000005     -0.000009     -0.014837
      0.00000      5.51494     10.24949        -0.000004      0.000018     -0.036034
     -0.00000      5.51494     17.21775        -0.000001      0.000000      0.009681
      3.67289      0.25055      1.66300        -0.024336      0.089267      0.008918
      3.68803      0.24909      8.57781        -0.079708     -0.000868      0.007933
      3.69733      0.25034     15.48678        -0.054812     -0.026310      0.018477
      1.10322      8.02061      5.11890         0.026865      0.033396     -0.025857
      1.26813      8.03614     12.03156         0.029593     -0.038121     -0.015272
      1.10515      8.02123     18.93982         0.015925      0.018833     -0.001151
      7.49874      3.05553      1.66300        -0.065459     -0.065594      0.009144
      7.49243      3.06938      8.57781         0.040526     -0.068501      0.008105
      7.48670      3.07681     15.48678         0.050232     -0.034337      0.018552
     -2.72159      5.21753      5.11890        -0.042410      0.006281     -0.025931
     -2.81749      5.35258     12.03156         0.018238      0.044797     -0.015200
     -2.72309      5.21888     18.93982        -0.024064      0.004323     -0.000985
      3.15662      4.96632      1.66300         0.089465     -0.023615      0.008996
      3.14778      4.95393      8.57781         0.038958      0.069419      0.008111
      3.14421      4.94526     15.48678         0.004632      0.060634      0.018586
      1.61837      3.30668      5.11890         0.015469     -0.039831     -0.025990
      1.54936      3.15610     12.03156        -0.047811     -0.006625     -0.015144
      1.61794      3.30471     18.93982         0.008356     -0.023179     -0.001164
     -0.00000      0.00000      6.34202        -0.000002     -0.000001      0.066328
      0.00000     -0.00000      9.73860         0.000001     -0.000001      0.041651
     -0.00000      0.00000     20.14908         0.000001     -0.000003     -0.052354
     -4.77608      8.27241      2.87698        -0.000002      0.000001      0.003867
     -4.77607      8.27241     16.77585        -0.000004      0.000001      0.029294
 -----------------------------------------------------------------------------------
    total drift:                               -0.000034      0.000076      0.002191


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.83891879 eV

  energy  without entropy=     -926.83891879  energy(sigma->0) =     -926.83891879
 
 d Force = 0.1935447E-02[-0.133E-03, 0.400E-02]  d Energy = 0.1945998E-02-0.106E-04
 d Force =-0.6408162E+01[-0.645E+01,-0.637E+01]  d Ewald  =-0.6408145E+01-0.175E-04


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60906.02 KBytes
  max/ min on nodes  :       5700.29       4750.97

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   12.63: real time   12.69


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.46
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.5035745E-02  (-0.5246611E+00)
 number of electron     855.9999932 magnetization 
 augmentation part      122.1786542 magnetization 

 Broyden mixing:
  rms(total) = 0.53964E-01    rms(broyden)= 0.53683E-01
  rms(prec ) = 0.54924E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.51572735
  -Hartree energ DENC   =    -17763.60671736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.27587899
  PAW double counting   =    101417.82910395  -101412.10470641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.63596933
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.83388394 eV

  energy without entropy =     -926.83388394  energy(sigma->0) =     -926.83388394


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




----------------------------------------- Iteration   28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4106
 total energy-change (2. order) :-0.1155741E-01  (-0.1369652E-01)
 number of electron     855.9999931 magnetization 
 augmentation part      122.1807779 magnetization 

 Broyden mixing:
  rms(total) = 0.21855E-01    rms(broyden)= 0.21763E-01
  rms(prec ) = 0.23055E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9341
  0.9341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.51572735
  -Hartree energ DENC   =    -17762.59493610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.20267435
  PAW double counting   =    101323.83648983  -101318.11206307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.58613257
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84544136 eV

  energy without entropy =     -926.84544136  energy(sigma->0) =     -926.84544136


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




----------------------------------------- Iteration   28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.27: real time    1.28

 eigenvalue-minimisations  :  5079
 total energy-change (2. order) : 0.1277299E-02  (-0.4180116E-03)
 number of electron     855.9999932 magnetization 
 augmentation part      122.1787451 magnetization 

 Broyden mixing:
  rms(total) = 0.14168E-01    rms(broyden)= 0.14157E-01
  rms(prec ) = 0.14954E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6390
  1.0338  2.2443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.51572735
  -Hartree energ DENC   =    -17762.66465871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.20881724
  PAW double counting   =    101304.69307224  -101298.94927354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.54064749
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84416406 eV

  energy without entropy =     -926.84416406  energy(sigma->0) =     -926.84416406


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




----------------------------------------- Iteration   28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.13: real time    1.13

 eigenvalue-minimisations  :  4215
 total energy-change (2. order) : 0.1764392E-03  (-0.4150996E-03)
 number of electron     855.9999932 magnetization 
 augmentation part      122.1743829 magnetization 

 Broyden mixing:
  rms(total) = 0.59596E-02    rms(broyden)= 0.59526E-02
  rms(prec ) = 0.63252E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3115
  2.0925  0.9210  0.9210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.51572735
  -Hartree energ DENC   =    -17762.84687893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22147776
  PAW double counting   =    101273.81970736  -101268.03715175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.40966827
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84398762 eV

  energy without entropy =     -926.84398762  energy(sigma->0) =     -926.84398762


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




----------------------------------------- Iteration   28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    1.07: real time    1.07
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.47: real time    1.48

 eigenvalue-minimisations  :  6143
 total energy-change (2. order) : 0.1276762E-03  (-0.2326426E-04)
 number of electron     855.9999932 magnetization 
 augmentation part      122.1747709 magnetization 

 Broyden mixing:
  rms(total) = 0.28055E-02    rms(broyden)= 0.28049E-02
  rms(prec ) = 0.29441E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4004
  2.2449  1.2412  1.2412  0.8741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.51572735
  -Hartree energ DENC   =    -17762.75757584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21410339
  PAW double counting   =    101271.28816551  -101265.50261495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.49446426
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84385994 eV

  energy without entropy =     -926.84385994  energy(sigma->0) =     -926.84385994


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




----------------------------------------- Iteration   28(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.04: real time    1.04
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.44: real time    1.44

 eigenvalue-minimisations  :  5870
 total energy-change (2. order) :-0.6026108E-05  (-0.2320129E-04)
 number of electron     855.9999932 magnetization 
 augmentation part      122.1760501 magnetization 

 Broyden mixing:
  rms(total) = 0.15376E-02    rms(broyden)= 0.15354E-02
  rms(prec ) = 0.16425E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3551
  2.3162  1.1492  1.0795  1.1152  1.1152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.51572735
  -Hartree energ DENC   =    -17762.70867923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.20893421
  PAW double counting   =    101264.21359894  -101258.41945168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.54679442
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84386597 eV

  energy without entropy =     -926.84386597  energy(sigma->0) =     -926.84386597


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




----------------------------------------- Iteration   28(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.05: real time    1.06
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.46: real time    1.47

 eigenvalue-minimisations  :  5740
 total energy-change (2. order) : 0.4299247E-05  (-0.5317327E-05)
 number of electron     855.9999932 magnetization 
 augmentation part      122.1756367 magnetization 

 Broyden mixing:
  rms(total) = 0.56078E-03    rms(broyden)= 0.56028E-03
  rms(prec ) = 0.58678E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4211
  2.3573  2.1711  1.0236  1.0236  0.9755  0.9755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.51572735
  -Hartree energ DENC   =    -17762.76462281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21281216
  PAW double counting   =    101264.29709898  -101258.50182548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.49585073
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84386167 eV

  energy without entropy =     -926.84386167  energy(sigma->0) =     -926.84386167


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




----------------------------------------- Iteration   28(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 38
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4075
 total energy-change (2. order) :-0.7208291E-06  (-0.9211640E-06)
 number of electron     855.9999932 magnetization 
 augmentation part      122.1756367 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.51572735
  -Hartree energ DENC   =    -17762.77405936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21300849
  PAW double counting   =    101263.44203008  -101257.64358054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.48978726
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84386239 eV

  energy without entropy =     -926.84386239  energy(sigma->0) =     -926.84386239


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




 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 -71.2730       2 -71.5741       3 -71.6614       4 -71.3826       5 -71.9163
       6 -71.2902       7 -71.2730       8 -71.5741       9 -71.6614      10 -71.3826
      11 -71.9163      12 -71.2903      13 -71.2730      14 -71.5741      15 -71.6614
      16 -71.3826      17 -71.9163      18 -71.2902      19 -71.3374      20 -71.9456
      21 -71.3706      22 -71.2508      23 -71.6605      24 -71.5134      25 -71.3374
      26 -71.9456      27 -71.3706      28 -71.2508      29 -71.6605      30 -71.5134
      31 -71.3374      32 -71.9456      33 -71.3706      34 -71.2508      35 -71.6605
      36 -71.5134      37 -71.4877      38 -71.8544      39 -71.8315      40 -71.5913
      41 -72.1768      42 -71.5716      43 -71.4877      44 -71.8544      45 -71.8315
      46 -71.5913      47 -72.1767      48 -71.5716      49 -71.4877      50 -71.8543
      51 -71.8315      52 -71.5913      53 -72.1768      54 -71.5716      55 -71.4655
      56 -71.8179      57 -71.7764      58 -71.5613      59 -72.2955      60 -71.5396
      61 -71.4654      62 -71.8179      63 -71.7764      64 -71.5612      65 -72.2955
      66 -71.5396      67 -71.4654      68 -71.8179      69 -71.7764      70 -71.5613
      71 -72.2955      72 -71.5396      73 -70.9386      74 -71.1686      75 -71.0515
      76 -71.4062      77 -71.0073      78 -44.3541      79 -44.6632      80 -44.5906
      81 -44.4594      82 -45.3319      83 -44.4270      84 -44.3541      85 -44.6632
      86 -44.5906      87 -44.4594      88 -45.3319      89 -44.4271      90 -44.3541
      91 -44.6631      92 -44.5906      93 -44.4594      94 -45.3319      95 -44.4270
      96 -44.8844      97 -45.2365      98 -44.7062      99 -44.7823     100 -45.1153
     101 -44.6229     102 -44.7179     103 -45.1935     104 -44.8467     105 -44.6220
     106 -45.1427     107 -44.7835     108 -86.3044     109 -86.6554     110 -86.6207
     111 -86.4029     112 -87.0105     113 -86.3776     114 -86.3044     115 -86.6554
     116 -86.6207     117 -86.4029     118 -87.0105     119 -86.3776     120 -86.3044
     121 -86.6554     122 -86.6207     123 -86.4029     124 -87.0105     125 -86.3776
     126 -35.7855     127 -36.2493     128 -35.7107     129 -35.6630     130 -35.8276
 
 
 
 E-fermi :   2.2651     XC(G=0):  -9.9337     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4630      2.00000
      2     -36.4623      2.00000
      3     -36.4623      2.00000
      4     -36.3548      2.00000
      5     -36.3019      2.00000
      6     -36.2694      2.00000
      7     -36.2305      2.00000
      8     -35.9925      2.00000
      9     -35.9594      2.00000
     10     -35.9053      2.00000
     11     -35.9011      2.00000
     12     -35.8265      2.00000
     13     -35.8162      2.00000
     14     -35.7925      2.00000
     15     -35.7895      2.00000
     16     -35.7895      2.00000
     17     -35.7410      2.00000
     18     -35.7406      2.00000
     19     -35.7206      2.00000
     20     -35.7172      2.00000
     21     -35.7172      2.00000
     22     -35.5845      2.00000
     23     -35.5817      2.00000
     24     -35.5817      2.00000
     25     -35.5530      2.00000
     26     -35.5503      2.00000
     27     -35.5503      2.00000
     28     -35.4796      2.00000
     29     -35.4769      2.00000
     30     -35.4769      2.00000
     31     -18.6844      2.00000
     32     -18.6844      2.00000
     33     -18.6739      2.00000
     34     -18.4158      2.00000
     35     -18.3672      2.00000
     36     -18.3672      2.00000
     37     -18.3631      2.00000
     38     -18.2966      2.00000
     39     -18.2966      2.00000
     40     -18.1367      2.00000
     41     -18.1110      2.00000
     42     -18.0806      2.00000
     43     -18.0806      2.00000
     44     -18.0518      2.00000
     45     -18.0518      2.00000
     46     -18.0024      2.00000
     47     -17.9217      2.00000
     48     -17.9217      2.00000
     49     -17.8093      2.00000
     50     -17.7576      2.00000
     51     -17.7509      2.00000
     52     -17.7509      2.00000
     53     -17.6147      2.00000
     54     -17.5900      2.00000
     55     -17.5489      2.00000
     56     -17.5489      2.00000
     57     -17.5408      2.00000
     58     -17.5004      2.00000
     59     -17.5004      2.00000
     60     -17.4426      2.00000
     61     -17.4426      2.00000
     62     -17.4031      2.00000
     63     -17.4031      2.00000
     64     -17.3452      2.00000
     65     -17.2891      2.00000
     66     -17.2861      2.00000
     67     -17.2861      2.00000
     68     -17.2523      2.00000
     69     -17.2523      2.00000
     70     -17.2420      2.00000
     71     -17.2255      2.00000
     72     -17.2007      2.00000
     73     -17.1434      2.00000
     74     -17.1191      2.00000
     75     -17.1171      2.00000
     76     -17.1171      2.00000
     77     -17.0985      2.00000
     78     -17.0985      2.00000
     79     -17.0920      2.00000
     80     -17.0526      2.00000
     81     -17.0454      2.00000
     82     -17.0454      2.00000
     83     -17.0186      2.00000
     84     -17.0186      2.00000
     85     -17.0001      2.00000
     86     -17.0001      2.00000
     87     -16.9895      2.00000
     88     -16.9834      2.00000
     89     -16.9834      2.00000
     90     -16.9519      2.00000
     91     -16.9359      2.00000
     92     -16.9358      2.00000
     93     -16.9297      2.00000
     94     -16.9195      2.00000
     95     -16.8987      2.00000
     96     -16.8987      2.00000
     97     -16.8876      2.00000
     98     -16.8876      2.00000
     99     -16.8680      2.00000
    100     -16.8621      2.00000
    101     -16.8614      2.00000
    102     -16.8614      2.00000
    103     -16.8268      2.00000
    104     -16.8268      2.00000
    105     -16.8085      2.00000
    106     -16.8085      2.00000
    107     -16.8077      2.00000
    108     -16.7903      2.00000
    109     -16.7760      2.00000
    110     -16.7609      2.00000
    111     -16.7609      2.00000
    112     -16.7420      2.00000
    113     -16.7270      2.00000
    114     -16.7270      2.00000
    115     -16.7256      2.00000
    116     -16.7138      2.00000
    117     -16.7138      2.00000
    118     -16.7037      2.00000
    119     -16.7037      2.00000
    120     -16.6789      2.00000
    121     -16.6789      2.00000
    122     -16.6440      2.00000
    123     -16.6439      2.00000
    124     -16.6206      2.00000
    125     -16.6148      2.00000
    126     -16.6025      2.00000
    127     -16.6025      2.00000
    128     -16.5874      2.00000
    129     -16.5874      2.00000
    130     -16.5869      2.00000
    131     -16.5090      2.00000
    132     -16.5090      2.00000
    133     -16.4897      2.00000
    134     -16.4711      2.00000
    135     -16.4711      2.00000
    136     -16.4447      2.00000
    137     -16.3885      2.00000
    138     -16.3885      2.00000
    139     -15.8217      2.00000
    140     -15.8217      2.00000
    141     -15.8074      2.00000
    142     -15.7220      2.00000
    143     -15.7220      2.00000
    144     -15.6941      2.00000
    145     -15.5155      2.00000
    146     -15.5155      2.00000
    147     -15.5128      2.00000
    148     -15.4662      2.00000
    149     -15.4458      2.00000
    150     -15.4458      2.00000
    151     -15.4240      2.00000
    152     -15.4240      2.00000
    153     -15.4231      2.00000
    154     -15.3349      2.00000
    155     -15.3277      2.00000
    156     -15.3277      2.00000
    157     -15.2802      2.00000
    158     -15.2680      2.00000
    159     -15.2680      2.00000
    160     -15.2374      2.00000
    161     -15.2357      2.00000
    162     -15.2357      2.00000
    163     -15.2322      2.00000
    164     -15.2016      2.00000
    165     -15.2016      2.00000
    166     -15.1845      2.00000
    167     -15.1820      2.00000
    168     -15.1820      2.00000
    169     -15.1374      2.00000
    170     -15.1374      2.00000
    171     -15.1173      2.00000
    172     -15.1005      2.00000
    173     -15.1005      2.00000
    174     -15.0734      2.00000
    175     -15.0183      2.00000
    176     -15.0141      2.00000
    177     -15.0141      2.00000
    178     -14.9917      2.00000
    179     -14.9917      2.00000
    180     -14.9836      2.00000
    181     -14.9709      2.00000
    182     -14.9691      2.00000
    183     -14.9691      2.00000
    184     -14.9335      2.00000
    185     -14.8978      2.00000
    186     -14.8922      2.00000
    187     -14.8922      2.00000
    188     -14.8755      2.00000
    189     -14.8755      2.00000
    190     -14.8607      2.00000
    191     -14.7994      2.00000
    192     -14.7994      2.00000
    193     -14.7871      2.00000
    194     -14.7160      2.00000
    195     -14.6208      2.00000
    196     -14.5745      2.00000
    197     -14.4903      2.00000
    198      -5.6047      2.00000
    199      -5.3432      2.00000
    200      -5.3432      2.00000
    201      -5.2091      2.00000
    202      -5.1650      2.00000
    203      -5.0139      2.00000
    204      -5.0139      2.00000
    205      -4.9844      2.00000
    206      -4.9628      2.00000
    207      -4.9628      2.00000
    208      -4.8555      2.00000
    209      -4.7705      2.00000
    210      -4.7705      2.00000
    211      -4.7105      2.00000
    212      -4.7105      2.00000
    213      -4.6827      2.00000
    214      -4.6249      2.00000
    215      -4.6249      2.00000
    216      -3.4127      2.00000
    217      -3.4127      2.00000
    218      -3.4046      2.00000
    219      -3.2912      2.00000
    220      -3.1387      2.00000
    221      -3.1387      2.00000
    222      -3.1303      2.00000
    223      -3.1183      2.00000
    224      -3.1183      2.00000
    225      -3.0811      2.00000
    226      -3.0214      2.00000
    227      -2.9886      2.00000
    228      -2.9886      2.00000
    229      -2.9785      2.00000
    230      -2.9766      2.00000
    231      -2.9766      2.00000
    232      -2.8731      2.00000
    233      -2.8708      2.00000
    234      -2.8708      2.00000
    235      -2.8565      2.00000
    236      -2.8296      2.00000
    237      -2.8296      2.00000
    238      -2.7904      2.00000
    239      -2.7904      2.00000
    240      -2.7773      2.00000
    241      -2.7631      2.00000
    242      -2.7018      2.00000
    243      -2.7018      2.00000
    244      -2.6965      2.00000
    245      -2.6838      2.00000
    246      -2.6645      2.00000
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    248      -2.6562      2.00000
    249      -2.6060      2.00000
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    255      -2.5097      2.00000
    256      -2.4793      2.00000
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    259      -2.3929      2.00000
    260      -2.3929      2.00000
    261      -2.3811      2.00000
    262      -2.3811      2.00000
    263      -2.3708      2.00000
    264      -2.3388      2.00000
    265      -2.3283      2.00000
    266      -2.3283      2.00000
    267      -2.2352      2.00000
    268      -2.2285      2.00000
    269      -2.2285      2.00000
    270      -2.2048      2.00000
    271      -2.2047      2.00000
    272      -2.1336      2.00000
    273      -1.9484      2.00000
    274      -1.6562      2.00000
    275      -1.4491      2.00000
    276      -1.3314      2.00000
    277      -1.2356      2.00000
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    279      -1.1007      2.00000
    280      -1.0587      2.00000
    281      -1.0040      2.00000
    282      -0.9463      2.00000
    283      -0.9463      2.00000
    284      -0.9058      2.00000
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    287      -0.8247      2.00000
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    289      -0.7990      2.00000
    290      -0.7989      2.00000
    291      -0.7762      2.00000
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    295      -0.6534      2.00000
    296      -0.6534      2.00000
    297      -0.6391      2.00000
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    299      -0.5784      2.00000
    300      -0.5702      2.00000
    301      -0.5702      2.00000
    302      -0.5606      2.00000
    303      -0.5323      2.00000
    304      -0.5323      2.00000
    305      -0.5024      2.00000
    306      -0.4809      2.00000
    307      -0.4809      2.00000
    308      -0.4568      2.00000
    309      -0.4568      2.00000
    310      -0.4421      2.00000
    311      -0.4217      2.00000
    312      -0.3957      2.00000
    313      -0.3504      2.00000
    314      -0.3504      2.00000
    315      -0.3194      2.00000
    316      -0.3194      2.00000
    317      -0.2916      2.00000
    318      -0.2916      2.00000
    319      -0.2783      2.00000
    320      -0.2783      2.00000
    321      -0.2262      2.00000
    322      -0.2262      2.00000
    323      -0.1995      2.00000
    324      -0.1882      2.00000
    325      -0.1882      2.00000
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    327      -0.1649      2.00000
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    329      -0.1320      2.00000
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    331      -0.0843      2.00000
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    333      -0.0547      2.00000
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    335       0.0374      2.00000
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    337       0.0770      2.00000
    338       0.0770      2.00000
    339       0.0861      2.00000
    340       0.1067      2.00000
    341       0.1470      2.00000
    342       0.1536      2.00000
    343       0.1536      2.00000
    344       0.1738      2.00000
    345       0.1955      2.00000
    346       0.1955      2.00000
    347       0.2256      2.00000
    348       0.2603      2.00000
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    350       0.2734      2.00000
    351       0.3322      2.00000
    352       0.3322      2.00000
    353       0.3519      2.00000
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    355       0.3666      2.00000
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    357       0.4044      2.00000
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    359       0.4768      2.00000
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    361       0.5314      2.00000
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    370       0.8730      2.00000
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    372       0.9202      2.00000
    373       0.9202      2.00000
    374       0.9524      2.00000
    375       1.0025      2.00000
    376       1.0025      2.00000
    377       1.0040      2.00000
    378       1.0817      2.00000
    379       1.0817      2.00000
    380       1.1103      2.00000
    381       1.1204      2.00000
    382       1.1204      2.00000
    383       1.1787      2.00000
    384       1.1787      2.00000
    385       1.1958      2.00000
    386       1.1958      2.00000
    387       1.2022      2.00000
    388       1.2200      2.00000
    389       1.2278      2.00000
    390       1.2278      2.00000
    391       1.2728      2.00000
    392       1.3003      2.00000
    393       1.3414      2.00000
    394       1.3414      2.00000
    395       1.3934      2.00000
    396       1.3936      2.00000
    397       1.3936      2.00000
    398       1.4222      2.00000
    399       1.4222      2.00000
    400       1.4371      2.00000
    401       1.4371      2.00000
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    511       9.6881      0.00000
    512       9.7106      0.00000
    513       9.7156      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.4625      2.00000
      3     -36.4624      2.00000
      4     -36.3548      2.00000
      5     -36.3019      2.00000
      6     -36.2694      2.00000
      7     -36.2305      2.00000
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      9     -35.9593      2.00000
     10     -35.9053      2.00000
     11     -35.9011      2.00000
     12     -35.8265      2.00000
     13     -35.8162      2.00000
     14     -35.7925      2.00000
     15     -35.7895      2.00000
     16     -35.7895      2.00000
     17     -35.7410      2.00000
     18     -35.7406      2.00000
     19     -35.7206      2.00000
     20     -35.7172      2.00000
     21     -35.7172      2.00000
     22     -35.5845      2.00000
     23     -35.5817      2.00000
     24     -35.5817      2.00000
     25     -35.5531      2.00000
     26     -35.5503      2.00000
     27     -35.5503      2.00000
     28     -35.4796      2.00000
     29     -35.4769      2.00000
     30     -35.4769      2.00000
     31     -18.7451      2.00000
     32     -18.6703      2.00000
     33     -18.6110      2.00000
     34     -18.4364      2.00000
     35     -18.3898      2.00000
     36     -18.3734      2.00000
     37     -18.3348      2.00000
     38     -18.3096      2.00000
     39     -18.2702      2.00000
     40     -18.1595      2.00000
     41     -18.1338      2.00000
     42     -18.0850      2.00000
     43     -18.0706      2.00000
     44     -18.0493      2.00000
     45     -18.0368      2.00000
     46     -18.0157      2.00000
     47     -17.9494      2.00000
     48     -17.8894      2.00000
     49     -17.8157      2.00000
     50     -17.7999      2.00000
     51     -17.7386      2.00000
     52     -17.6347      2.00000
     53     -17.5964      2.00000
     54     -17.5898      2.00000
     55     -17.5848      2.00000
     56     -17.5471      2.00000
     57     -17.5212      2.00000
     58     -17.4896      2.00000
     59     -17.4715      2.00000
     60     -17.4550      2.00000
     61     -17.4521      2.00000
     62     -17.4465      2.00000
     63     -17.4031      2.00000
     64     -17.3177      2.00000
     65     -17.3009      2.00000
     66     -17.2858      2.00000
     67     -17.2745      2.00000
     68     -17.2633      2.00000
     69     -17.2530      2.00000
     70     -17.2263      2.00000
     71     -17.2205      2.00000
     72     -17.1937      2.00000
     73     -17.1809      2.00000
     74     -17.1515      2.00000
     75     -17.1399      2.00000
     76     -17.1118      2.00000
     77     -17.0891      2.00000
     78     -17.0778      2.00000
     79     -17.0726      2.00000
     80     -17.0625      2.00000
     81     -17.0466      2.00000
     82     -17.0389      2.00000
     83     -17.0301      2.00000
     84     -17.0213      2.00000
     85     -17.0169      2.00000
     86     -17.0004      2.00000
     87     -16.9940      2.00000
     88     -16.9898      2.00000
     89     -16.9686      2.00000
     90     -16.9605      2.00000
     91     -16.9551      2.00000
     92     -16.9397      2.00000
     93     -16.9329      2.00000
     94     -16.9270      2.00000
     95     -16.9087      2.00000
     96     -16.8977      2.00000
     97     -16.8842      2.00000
     98     -16.8834      2.00000
     99     -16.8657      2.00000
    100     -16.8564      2.00000
    101     -16.8478      2.00000
    102     -16.8375      2.00000
    103     -16.8359      2.00000
    104     -16.8220      2.00000
    105     -16.8158      2.00000
    106     -16.8054      2.00000
    107     -16.7983      2.00000
    108     -16.7905      2.00000
    109     -16.7836      2.00000
    110     -16.7765      2.00000
    111     -16.7636      2.00000
    112     -16.7547      2.00000
    113     -16.7426      2.00000
    114     -16.7380      2.00000
    115     -16.7290      2.00000
    116     -16.7182      2.00000
    117     -16.7116      2.00000
    118     -16.6955      2.00000
    119     -16.6822      2.00000
    120     -16.6686      2.00000
    121     -16.6628      2.00000
    122     -16.6438      2.00000
    123     -16.6321      2.00000
    124     -16.6270      2.00000
    125     -16.6177      2.00000
    126     -16.6129      2.00000
    127     -16.5985      2.00000
    128     -16.5890      2.00000
    129     -16.5874      2.00000
    130     -16.5749      2.00000
    131     -16.5320      2.00000
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    133     -16.4828      2.00000
    134     -16.4755      2.00000
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    140     -15.8199      2.00000
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    149     -15.4505      2.00000
    150     -15.4418      2.00000
    151     -15.4246      2.00000
    152     -15.4143      2.00000
    153     -15.3976      2.00000
    154     -15.3585      2.00000
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    156     -15.3251      2.00000
    157     -15.2908      2.00000
    158     -15.2642      2.00000
    159     -15.2581      2.00000
    160     -15.2505      2.00000
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    162     -15.2375      2.00000
    163     -15.2283      2.00000
    164     -15.2174      2.00000
    165     -15.2094      2.00000
    166     -15.2062      2.00000
    167     -15.1835      2.00000
    168     -15.1521      2.00000
    169     -15.1444      2.00000
    170     -15.1259      2.00000
    171     -15.1124      2.00000
    172     -15.0949      2.00000
    173     -15.0838      2.00000
    174     -15.0742      2.00000
    175     -15.0483      2.00000
    176     -15.0368      2.00000
    177     -15.0269      2.00000
    178     -15.0175      2.00000
    179     -14.9995      2.00000
    180     -14.9770      2.00000
    181     -14.9597      2.00000
    182     -14.9524      2.00000
    183     -14.9331      2.00000
    184     -14.9260      2.00000
    185     -14.9121      2.00000
    186     -14.8944      2.00000
    187     -14.8917      2.00000
    188     -14.8810      2.00000
    189     -14.8640      2.00000
    190     -14.8323      2.00000
    191     -14.8093      2.00000
    192     -14.7980      2.00000
    193     -14.7709      2.00000
    194     -14.7044      2.00000
    195     -14.6107      2.00000
    196     -14.5643      2.00000
    197     -14.4930      2.00000
    198      -5.5039      2.00000
    199      -5.4125      2.00000
    200      -5.3572      2.00000
    201      -5.1429      2.00000
    202      -5.1169      2.00000
    203      -5.0389      2.00000
    204      -5.0190      2.00000
    205      -5.0060      2.00000
    206      -4.9776      2.00000
    207      -4.9214      2.00000
    208      -4.8387      2.00000
    209      -4.8276      2.00000
    210      -4.7856      2.00000
    211      -4.7381      2.00000
    212      -4.7124      2.00000
    213      -4.6994      2.00000
    214      -4.6384      2.00000
    215      -4.5719      2.00000
    216      -3.6521      2.00000
    217      -3.4654      2.00000
    218      -3.3730      2.00000
    219      -3.3057      2.00000
    220      -3.1997      2.00000
    221      -3.1834      2.00000
    222      -3.1708      2.00000
    223      -3.1420      2.00000
    224      -3.1283      2.00000
    225      -3.0724      2.00000
    226      -3.0491      2.00000
    227      -3.0312      2.00000
    228      -3.0229      2.00000
    229      -3.0017      2.00000
    230      -2.9858      2.00000
    231      -2.9648      2.00000
    232      -2.9494      2.00000
    233      -2.9210      2.00000
    234      -2.8953      2.00000
    235      -2.8381      2.00000
    236      -2.8194      2.00000
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    238      -2.7856      2.00000
    239      -2.7782      2.00000
    240      -2.7646      2.00000
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    242      -2.7317      2.00000
    243      -2.7308      2.00000
    244      -2.7174      2.00000
    245      -2.6891      2.00000
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    248      -2.6321      2.00000
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    255      -2.4822      2.00000
    256      -2.4686      2.00000
    257      -2.4428      2.00000
    258      -2.4321      2.00000
    259      -2.4111      2.00000
    260      -2.3773      2.00000
    261      -2.3724      2.00000
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    263      -2.3189      2.00000
    264      -2.3011      2.00000
    265      -2.2575      2.00000
    266      -2.2418      2.00000
    267      -2.2244      2.00000
    268      -2.2141      2.00000
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    270      -2.1542      2.00000
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    272      -2.0650      2.00000
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    275      -1.3376      2.00000
    276      -1.2700      2.00000
    277      -1.1921      2.00000
    278      -1.1344      2.00000
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    280      -1.0606      2.00000
    281      -1.0090      2.00000
    282      -0.9610      2.00000
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    286      -0.8393      2.00000
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    290      -0.7816      2.00000
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    319      -0.2893      2.00000
    320      -0.2768      2.00000
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    323      -0.2379      2.00000
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    337       0.0185      2.00000
    338       0.0256      2.00000
    339       0.0392      2.00000
    340       0.0730      2.00000
    341       0.1049      2.00000
    342       0.1250      2.00000
    343       0.1526      2.00000
    344       0.1646      2.00000
    345       0.1854      2.00000
    346       0.1975      2.00000
    347       0.2173      2.00000
    348       0.2315      2.00000
    349       0.2683      2.00000
    350       0.2968      2.00000
    351       0.3034      2.00000
    352       0.3411      2.00000
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    354       0.3841      2.00000
    355       0.4131      2.00000
    356       0.4372      2.00000
    357       0.4522      2.00000
    358       0.4860      2.00000
    359       0.5091      2.00000
    360       0.5196      2.00000
    361       0.6028      2.00000
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    363       0.6427      2.00000
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    365       0.6793      2.00000
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    368       0.8362      2.00000
    369       0.8529      2.00000
    370       0.8763      2.00000
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    372       0.9392      2.00000
    373       0.9493      2.00000
    374       0.9643      2.00000
    375       1.0071      2.00000
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    378       1.0686      2.00000
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    386       1.2184      2.00000
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    397       1.3737      2.00000
    398       1.3885      2.00000
    399       1.4018      2.00000
    400       1.4230      2.00000
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    402       1.4400      2.00000
    403       1.4599      2.00000
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    405       1.4774      2.00000
    406       1.4924      2.00000
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    411       1.5809      2.00000
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    415       1.6536      2.00000
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    428       2.0059      2.00000
    429       6.2733      0.00000
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    443       8.5206      0.00000
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    446       8.6255      0.00000
    447       8.6400      0.00000
    448       8.6483      0.00000
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    450       8.6897      0.00000
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    454       8.8201      0.00000
    455       8.8412      0.00000
    456       8.8622      0.00000
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    458       8.8915      0.00000
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    460       8.9232      0.00000
    461       8.9433      0.00000
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    463       8.9893      0.00000
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    478       9.2425      0.00000
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    480       9.2895      0.00000
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    512       9.7103      0.00000
    513       9.7158      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4627      2.00000
      2     -36.4625      2.00000
      3     -36.4624      2.00000
      4     -36.3548      2.00000
      5     -36.3019      2.00000
      6     -36.2694      2.00000
      7     -36.2305      2.00000
      8     -35.9925      2.00000
      9     -35.9593      2.00000
     10     -35.9053      2.00000
     11     -35.9011      2.00000
     12     -35.8265      2.00000
     13     -35.8162      2.00000
     14     -35.7925      2.00000
     15     -35.7895      2.00000
     16     -35.7895      2.00000
     17     -35.7410      2.00000
     18     -35.7406      2.00000
     19     -35.7206      2.00000
     20     -35.7172      2.00000
     21     -35.7172      2.00000
     22     -35.5845      2.00000
     23     -35.5817      2.00000
     24     -35.5817      2.00000
     25     -35.5531      2.00000
     26     -35.5503      2.00000
     27     -35.5503      2.00000
     28     -35.4796      2.00000
     29     -35.4769      2.00000
     30     -35.4769      2.00000
     31     -18.7451      2.00000
     32     -18.6703      2.00000
     33     -18.6110      2.00000
     34     -18.4364      2.00000
     35     -18.3898      2.00000
     36     -18.3734      2.00000
     37     -18.3348      2.00000
     38     -18.3096      2.00000
     39     -18.2702      2.00000
     40     -18.1595      2.00000
     41     -18.1338      2.00000
     42     -18.0849      2.00000
     43     -18.0706      2.00000
     44     -18.0493      2.00000
     45     -18.0369      2.00000
     46     -18.0157      2.00000
     47     -17.9494      2.00000
     48     -17.8894      2.00000
     49     -17.8157      2.00000
     50     -17.7999      2.00000
     51     -17.7386      2.00000
     52     -17.6347      2.00000
     53     -17.5964      2.00000
     54     -17.5898      2.00000
     55     -17.5848      2.00000
     56     -17.5471      2.00000
     57     -17.5212      2.00000
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    464       9.0121      0.00000
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    470       9.1177      0.00000
    471       9.1353      0.00000
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    474       9.1789      0.00000
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    476       9.2254      0.00000
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    502       9.5773      0.00000
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    505       9.6187      0.00000
    506       9.6288      0.00000
    507       9.6483      0.00000
    508       9.6535      0.00000
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    513       9.7162      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
 12.339 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.319  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.518   0.026   0.020  10.240  -0.035  -0.027
 -0.065   0.083   0.026  -8.596  -0.053  -0.035  10.345   0.071
 -0.043   0.055   0.020  -0.053  -8.549  -0.027   0.071  10.281
 -0.029   0.037  10.240  -0.035  -0.027 -12.159   0.047   0.036
  0.082  -0.105  -0.035  10.345   0.071   0.047 -12.299  -0.095
  0.054  -0.069  -0.027   0.071  10.281   0.036  -0.095 -12.213
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.086   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.081   0.232   0.153  -0.020   0.060   0.040
 -0.086  -0.081   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.379   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16642.61120-16642.62309-15275.73849     0.00163     0.00057    -0.00045
  Hartree  5675.34008  5675.32965  6412.10445    -0.00125     0.00005    -0.00000
  E(xc)   -4017.16142 -4017.16159 -4012.29404    -0.00013     0.00000     0.00000
  Local   -2163.04447 -2163.02446 -4206.71527    -0.00258    -0.00057     0.00052
  n-local -2152.39331 -2152.39245 -2169.00250     0.00169     0.00002    -0.00005
  augment  1156.39758  1156.39967  1158.85881     0.00089     0.00000    -0.00001
  Kinetic 14973.32446 14973.32305 14923.92921    -0.00089    -0.00005    -0.00012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.16847   -50.16942   -48.87802    -0.00064     0.00001    -0.00011
  in kB     -49.05840   -49.05933   -47.79650    -0.00063     0.00001    -0.00011
  external pressure =      -48.64 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 0.462E+01 0.107E+03   -.111E+03 0.483E+01 -.134E+03   0.175E+02 -.945E+01 0.267E+02   -.229E-03 -.202E-03 0.364E-03
   0.967E+02 0.967E+01 0.739E+02   -.115E+03 -.852E+00 -.101E+03   0.182E+02 -.882E+01 0.276E+02   0.482E-04 -.183E-03 0.791E-03
   0.131E+03 0.154E+02 0.127E+03   -.148E+03 -.496E+01 -.152E+03   0.172E+02 -.105E+02 0.255E+02   -.742E-03 -.768E-03 -.882E-04
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   -.471E+02 -.101E+02 -.235E+02   0.468E+02 0.887E+01 0.233E+02   0.280E+00 0.121E+01 0.221E+00   0.142E-03 -.491E-04 0.202E-03
   -.493E+02 -.973E+01 0.259E+02   0.489E+02 0.848E+01 -.254E+02   0.380E+00 0.123E+01 -.560E+00   0.213E-03 0.479E-04 -.111E-03
   0.408E+02 0.127E+02 -.122E+02   -.407E+02 -.114E+02 0.121E+02   -.174E+00 -.126E+01 0.138E+00   -.166E-03 0.255E-04 -.361E-03
   0.446E+02 -.183E+02 -.223E+01   -.453E+02 0.205E+02 0.244E+01   0.590E+00 -.223E+01 -.207E+00   0.114E-03 0.525E-03 -.206E-03
   0.406E+02 0.123E+02 0.165E+02   -.404E+02 -.110E+02 -.161E+02   -.212E+00 -.130E+01 -.379E+00   -.156E-03 0.422E-04 0.456E-03
   0.317E+02 -.294E+02 0.174E+01   -.305E+02 0.299E+02 -.160E+01   -.120E+01 -.443E+00 -.141E+00   0.274E-04 0.117E-03 -.552E-04
   0.323E+02 -.357E+02 -.235E+02   -.311E+02 0.361E+02 0.233E+02   -.119E+01 -.364E+00 0.221E+00   -.280E-04 0.148E-03 0.203E-03
   0.331E+02 -.378E+02 0.259E+02   -.318E+02 0.381E+02 -.254E+02   -.126E+01 -.287E+00 -.560E+00   -.148E-03 0.162E-03 -.112E-03
   -.314E+02 0.290E+02 -.122E+02   0.302E+02 -.295E+02 0.121E+02   0.117E+01 0.477E+00 0.138E+00   0.607E-04 -.157E-03 -.361E-03
   -.645E+01 0.478E+02 -.223E+01   0.487E+01 -.495E+02 0.244E+01   0.164E+01 0.163E+01 -.207E+00   -.511E-03 -.164E-03 -.207E-03
   -.309E+02 0.291E+02 0.165E+02   0.297E+02 -.295E+02 -.161E+02   0.124E+01 0.468E+00 -.379E+00   0.409E-04 -.156E-03 0.456E-03
   -.202E-04 0.213E-04 -.785E+02   0.129E-04 -.187E-04 0.864E+02   0.556E-05 -.404E-05 -.786E+01   -.368E-07 0.343E-07 0.140E-04
   -.705E-05 -.132E-03 -.952E+02   0.213E-04 0.144E-03 0.103E+03   -.141E-04 -.124E-04 -.786E+01   -.201E-06 -.171E-06 0.451E-04
   0.509E-05 0.780E-04 -.732E+02   -.954E-05 -.825E-04 0.810E+02   0.413E-05 0.382E-05 -.785E+01   -.114E-06 -.845E-07 0.951E-04
   -.101E-03 -.203E-04 -.760E+02   0.119E-03 0.175E-04 0.839E+02   -.185E-04 0.375E-05 -.786E+01   -.547E-07 0.157E-07 -.939E-04
   0.559E-06 0.210E-04 -.664E+02   0.107E-04 -.244E-04 0.742E+02   -.128E-04 0.437E-05 -.786E+01   -.207E-06 -.940E-07 0.738E-04
 -----------------------------------------------------------------------------------------------
   0.199E-03 -.720E-04 -.124E+03   -.580E-12 -.570E-12 -.668E-12   -.202E-03 0.111E-03 0.124E+03   0.553E-05 -.112E-04 -.516E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83991      0.68339      0.42408        -0.000949     -0.001392     -0.012663
      2.83365      0.66306      7.35347        -0.011269     -0.000855      0.001563
      2.90593      0.71828     14.23155        -0.007764     -0.023747     -0.028906
      1.86134      7.53037      6.38465         0.012177      0.020279      0.007032
      2.09311      7.59548     13.26974         0.021500     -0.030918      0.013695
      1.88121      7.55310     20.19759        -0.003777     -0.006362      0.016241
      7.54038      2.11773      0.42408         0.001697     -0.000198     -0.012751
      7.56112      2.12248      7.35347         0.006380     -0.009315      0.001604
      7.47716      2.15747     14.23155         0.024429      0.005190     -0.028871
     -2.67609      6.11919      6.38465        -0.023656      0.000452      0.007086
     -2.84835      6.28736     13.26974         0.016026      0.034095      0.013667
     -2.70571      6.12504     20.19759         0.007378     -0.000052      0.016282
      3.94796      5.47129      0.42408        -0.000703      0.001539     -0.012699
      3.93347      5.48688      7.35347         0.004863      0.010174      0.001613
      3.94516      5.39667     14.23155        -0.016721      0.018573     -0.028868
      0.81475      2.89525      6.38465         0.011445     -0.020707      0.007087
      0.75524      2.66198     13.26974        -0.037544     -0.003148      0.013704
      0.82450      2.86668     20.19759        -0.003591      0.006468      0.016192
      1.94600      7.59873      3.88567        -0.004860     -0.009708     -0.015558
      2.13828      7.63150     10.80871         0.008540     -0.031438     -0.015043
      1.92989      7.57903     17.69679         0.010506      0.014719     -0.015615
      2.90524      0.72827      2.92566        -0.004369     -0.007618      0.012933
      2.96151      0.75265      9.85752        -0.003699     -0.019091      0.008426
      2.90656      0.70404     16.73597        -0.006091     -0.000333      0.017668
     -2.77763      6.15834      3.88568         0.010830      0.000683     -0.015595
     -2.90215      6.30847     10.80871         0.022972      0.023119     -0.015003
     -2.75251      6.15424     17.69679        -0.018017      0.001778     -0.015657
      7.46884      2.15188      2.92567         0.008793     -0.000011      0.012967
      7.41959      2.18842      9.85752         0.018366      0.006408      0.008295
      7.48917      2.16514     16.73597         0.003334     -0.005123      0.017698
      0.83161      2.78775      3.88567        -0.005960      0.009063     -0.015521
      0.76386      2.60485     10.80871        -0.031516      0.008352     -0.015061
      0.82261      2.81155     17.69679         0.007520     -0.016437     -0.015569
      3.95415      5.39227      2.92566        -0.004382      0.007608      0.012990
      3.94713      5.33134      9.85752        -0.014733      0.012707      0.008290
      3.93251      5.40324     16.73597         0.002738      0.005413      0.017625
     -0.84656      4.02775      1.67181        -0.010827     -0.015372      0.003193
     -0.84467      4.03132      8.61454        -0.012151      0.025419      0.010071
     -0.84847      4.03694     15.46187         0.003734      0.027688     -0.009225
      5.62076      4.24820      5.13967        -0.003961      0.000064      0.008857
      5.59183      4.30079     12.04069        -0.021598     -0.004828     -0.005281
      5.62056      4.24713     18.94065        -0.005221      0.005009     -0.003278
      1.71122      5.52538      1.67181         0.018801     -0.001728      0.003198
      1.70719      5.52523      8.61454        -0.015907     -0.023243      0.010082
      1.70422      5.51914     15.46187        -0.025804     -0.010617     -0.009225
      3.06273      2.74363      5.13967         0.001898     -0.003452      0.008861
      3.03165      2.69227     12.04069         0.014986     -0.016289     -0.005286
      3.06376      2.74399     18.94065        -0.001825     -0.006977     -0.003276
     -0.86467      6.99168      1.67181        -0.007906      0.017141      0.003197
     -0.86252      6.98826      8.61454         0.028113     -0.002253      0.010102
     -0.85576      6.98874     15.46187         0.022095     -0.017075     -0.009232
      5.64475      1.28059      5.13967         0.002037      0.003341      0.008853
      5.70476      1.27935     12.04069         0.006659      0.021159     -0.005275
      5.64393      1.28130     18.94065         0.006941      0.001972     -0.003275
      5.02620      1.03006      1.62979         0.018772      0.012352     -0.005022
      5.04480      1.02148      8.52724         0.042368      0.018508     -0.037323
      5.05622      1.01951     15.46976         0.039062      0.030296      0.034869
     -0.25063      7.24361      5.08373        -0.011420      0.001094     -0.031739
     -0.06792      7.21739     12.00664        -0.021508      0.013829      0.011889
     -0.24868      7.24366     18.90734        -0.011612     -0.012623      0.018800
      6.14699      3.83778      1.62979        -0.019918      0.009990     -0.005031
      6.14512      3.85818      8.52723        -0.037104      0.027345     -0.037313
      6.14113      3.86906     15.46976        -0.045764      0.018682      0.034870
     -1.37176      4.43356      5.08373         0.004753     -0.010429     -0.031740
     -1.44040      4.60491     12.00664        -0.001178     -0.025592      0.011887
     -1.37278      4.43522     18.90734         0.016553     -0.003631      0.018810
      3.15505      3.40456      1.62979         0.001312     -0.022420     -0.005013
      3.13832      3.39274      8.52724        -0.005139     -0.045811     -0.037326
      3.13090      3.38384     15.46976         0.006697     -0.048972      0.034872
      1.62238      4.86766      5.08373         0.006651      0.009285     -0.031732
      1.50831      4.72253     12.00664         0.022763      0.011851      0.011878
      1.62145      4.86595     18.90734        -0.005147      0.016280      0.018799
      0.00000     -0.00000      1.89828         0.000001     -0.000001     -0.000479
     -4.77607      8.27241     15.80278         0.000001     -0.000001      0.038781
     -0.00000      0.00000      5.36544         0.000000      0.000000      0.015437
      0.00000     -0.00000      8.76095        -0.000002      0.000000      0.011126
     -0.00000      0.00000     19.16817         0.000002     -0.000001     -0.017309
      1.19655      2.07175      1.65239        -0.003767     -0.001941     -0.000787
      1.19113      2.06034      8.51169        -0.001186     -0.011106     -0.007075
      1.18963      2.03263     15.52632         0.001067     -0.015679      0.009693
      3.58144      6.20133      5.09013        -0.001954     -0.005182     -0.010819
      3.48482      5.91256     12.03609        -0.012580     -0.026947      0.001982
      3.57699      6.19813     18.95144         0.000711      0.000796      0.008497
      7.15969      0.00037      1.65239         0.003575     -0.002314     -0.000786
      7.17229      0.00137      8.51169         0.010222      0.004518     -0.007076
      7.19704      0.01393     15.52632         0.013036      0.008766      0.009700
      2.39092      0.00096      5.09013         0.005465      0.000902     -0.010803
      2.68931      0.06167     12.03609         0.029629      0.002586      0.001967
      2.39592     -0.00129     18.95143        -0.001040      0.000230      0.008498
     -3.58017      6.20029      1.65239         0.000213      0.004232     -0.000787
     -3.58733      6.21069      8.51169        -0.009016      0.006599     -0.007080
     -3.61059      6.22584     15.52632        -0.014114      0.006912      0.009695
     -1.19629      2.07012      5.09013        -0.003513      0.004283     -0.010820
     -1.39806      2.29819     12.03609        -0.017032      0.024369      0.001987
     -1.19684      2.07558     18.95144         0.000325     -0.001007      0.008490
     -0.00000      5.51494      6.81526        -0.000006      0.000001      0.012579
     -0.00000      5.51494     13.80345        -0.000004      0.000008      0.009872
     -0.00000      5.51494     20.67801         0.000000     -0.000007      0.006793
      4.77608      2.75747      6.79818         0.000002     -0.000004     -0.037432
      4.77608      2.75747     13.79220         0.000000      0.000003      0.021364
      4.77608      2.75747     20.65570         0.000002      0.000003      0.022965
      4.77608      2.75747      3.38067         0.000006      0.000005     -0.007768
      4.77608      2.75747     10.25208        -0.000004      0.000002     -0.011484
      4.77608      2.75747     17.24858        -0.000002     -0.000007      0.007384
      0.00000      5.51494      3.35894         0.000003     -0.000007     -0.013597
      0.00000      5.51494     10.25089        -0.000008      0.000012     -0.034000
     -0.00000      5.51494     17.21667        -0.000006     -0.000003      0.018470
      3.67262      0.25143      1.66297         0.000739     -0.030038     -0.002751
      3.68945      0.24930      8.57607        -0.038736     -0.001707      0.024674
      3.69950      0.25021     15.48881        -0.019573      0.005653     -0.022454
      1.10364      8.02122      5.11785         0.005126     -0.015223      0.004753
      1.27251      8.03684     12.03139        -0.023584      0.057624      0.003204
      1.10546      8.02173     18.94010         0.003283     -0.008651     -0.002987
      7.49811      3.05486      1.66297         0.025372      0.015820     -0.002690
      7.49154      3.07050      8.57607         0.020779     -0.032647      0.024763
      7.48573      3.07875     15.48881         0.004861     -0.019813     -0.022537
     -2.72232      5.21758      5.11785         0.010687      0.011983      0.004732
     -2.82029      5.35602     12.03139        -0.038222     -0.049207      0.003206
     -2.72368      5.21890     18.94010         0.006131      0.007002     -0.002992
      3.15752      4.96612      1.66297        -0.026455      0.014321     -0.002782
      3.14725      4.95260      8.57607         0.017876      0.034339      0.024768
      3.14301      4.94345     15.48881         0.014731      0.014182     -0.022470
      1.61868      3.30602      5.11784        -0.015755      0.003262      0.004658
      1.54777      3.15196     12.03139         0.061748     -0.008593      0.003230
      1.61822      3.30419     18.94010        -0.009124      0.001517     -0.002983
     -0.00000      0.00000      6.34346        -0.000002     -0.000002      0.000509
      0.00000     -0.00000      9.73671        -0.000000     -0.000000     -0.010994
     -0.00000      0.00000     20.14724        -0.000000     -0.000001     -0.009275
     -4.77608      8.27241      2.87669        -0.000001      0.000001     -0.003547
     -4.77607      8.27241     16.78249        -0.000002      0.000001      0.006014
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000027      0.001098


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.84386239 eV

  energy  without entropy=     -926.84386239  energy(sigma->0) =     -926.84386239
 
 d Force = 0.4936078E-02[ 0.169E-02, 0.818E-02]  d Energy = 0.4943599E-02-0.752E-05
 d Force = 0.4198501E+00[ 0.361E+00, 0.479E+00]  d Ewald  = 0.4198945E+00-0.444E-04


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


    POTLOK:  cpu time    0.06: real time    0.07


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.004944  1 .order   -0.004936   -0.008178   -0.001694
  (g-gl).g = 0.760E-02      g.g   = 0.685E-02  gl.gl    = 0.776E-02
 g(Force)  = 0.685E-02   g(Stress)= 0.000E+00 ortho     =-0.124E-03
 gamma     =   0.97833
 trial     =   1.21541
 opt step  =   1.53297  (harmonic =   1.53297) maximal distance =0.00983413
 next E    =  -926.844076   (d E  =  -0.00516)


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


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60906.79 KBytes
  max/ min on nodes  :       5700.40       4750.78

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   12.94: real time   13.00


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.57: real time    1.57
       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    1.68: real time    1.69

 eigenvalue-minimisations  :  4500
 total energy-change (2. order) : 0.4523832E-03  (-0.3581772E-01)
 number of electron     855.9999934 magnetization 
 augmentation part      122.1738138 magnetization 

 Broyden mixing:
  rms(total) = 0.14138E-01    rms(broyden)= 0.14065E-01
  rms(prec ) = 0.14389E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.60585407
  -Hartree energ DENC   =    -17763.19122799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.19300420
  PAW double counting   =    101263.39493937  -101257.59571373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.96281063
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84340929 eV

  energy without entropy =     -926.84340929  energy(sigma->0) =     -926.84340929


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




----------------------------------------- Iteration   29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.08: real time    0.08
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4108
 total energy-change (2. order) :-0.7943713E-03  (-0.9423849E-03)
 number of electron     855.9999934 magnetization 
 augmentation part      122.1742484 magnetization 

 Broyden mixing:
  rms(total) = 0.57032E-02    rms(broyden)= 0.56792E-02
  rms(prec ) = 0.60197E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9343
  0.9343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.60585407
  -Hartree energ DENC   =    -17762.94770641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.17523974
  PAW double counting   =    101238.27175306  -101232.47097026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.19091928
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84420366 eV

  energy without entropy =     -926.84420366  energy(sigma->0) =     -926.84420366


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




----------------------------------------- Iteration   29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.28: real time    1.29

 eigenvalue-minimisations  :  5081
 total energy-change (2. order) : 0.9247327E-04  (-0.2951794E-04)
 number of electron     855.9999934 magnetization 
 augmentation part      122.1737874 magnetization 

 Broyden mixing:
  rms(total) = 0.36904E-02    rms(broyden)= 0.36876E-02
  rms(prec ) = 0.38980E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6348
  1.0334  2.2361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.60585407
  -Hartree energ DENC   =    -17762.95130281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.17581171
  PAW double counting   =    101233.51018459  -101227.70366582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.19353834
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84411118 eV

  energy without entropy =     -926.84411118  energy(sigma->0) =     -926.84411118


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




----------------------------------------- Iteration   29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.15: real time    1.15

 eigenvalue-minimisations  :  4243
 total energy-change (2. order) : 0.1300174E-04  (-0.2875123E-04)
 number of electron     855.9999934 magnetization 
 augmentation part      122.1727735 magnetization 

 Broyden mixing:
  rms(total) = 0.15602E-02    rms(broyden)= 0.15584E-02
  rms(prec ) = 0.16562E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3074
  2.0836  0.9193  0.9193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.60585407
  -Hartree energ DENC   =    -17762.98476179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.17809723
  PAW double counting   =    101225.91955310  -101220.10238168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.17300453
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84409818 eV

  energy without entropy =     -926.84409818  energy(sigma->0) =     -926.84409818


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




----------------------------------------- Iteration   29(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.28: real time    1.28

 eigenvalue-minimisations  :  4870
 total energy-change (2. order) : 0.8293311E-05  (-0.1780217E-05)
 number of electron     855.9999934 magnetization 
 augmentation part      122.1728477 magnetization 

 Broyden mixing:
  rms(total) = 0.73428E-03    rms(broyden)= 0.73413E-03
  rms(prec ) = 0.77117E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3957
  2.2306  1.2385  1.2385  0.8754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.60585407
  -Hartree energ DENC   =    -17762.96701914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.17656208
  PAW double counting   =    101225.26238501  -101219.44461778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.18979955
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84408989 eV

  energy without entropy =     -926.84408989  energy(sigma->0) =     -926.84408989


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




----------------------------------------- Iteration   29(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.83: real time    0.83
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.23: real time    1.24

 eigenvalue-minimisations  :  4660
 total energy-change (2. order) :-0.8393254E-06  (-0.1669611E-05)
 number of electron     855.9999934 magnetization 
 augmentation part      122.1731985 magnetization 

 Broyden mixing:
  rms(total) = 0.40372E-03    rms(broyden)= 0.40314E-03
  rms(prec ) = 0.43119E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3509
  2.3362  1.0982  1.0982  1.1108  1.1108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.60585407
  -Hartree energ DENC   =    -17762.95771730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.17545745
  PAW double counting   =    101223.47752303  -101217.65776732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.19998608
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84409073 eV

  energy without entropy =     -926.84409073  energy(sigma->0) =     -926.84409073


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




----------------------------------------- Iteration   29(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.66: real time    0.66
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.01: real time    1.02

 eigenvalue-minimisations  :  3497
 total energy-change (2. order) : 0.2534362E-06  (-0.3814634E-06)
 number of electron     855.9999934 magnetization 
 augmentation part      122.1731985 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.60585407
  -Hartree energ DENC   =    -17762.97128357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.17638505
  PAW double counting   =    101223.43603333  -101217.61598815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.18763662
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84409047 eV

  energy without entropy =     -926.84409047  energy(sigma->0) =     -926.84409047


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




 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 -71.2753       2 -71.5757       3 -71.6589       4 -71.3819       5 -71.9167
       6 -71.2911       7 -71.2754       8 -71.5757       9 -71.6589      10 -71.3819
      11 -71.9167      12 -71.2911      13 -71.2753      14 -71.5757      15 -71.6589
      16 -71.3819      17 -71.9167      18 -71.2911      19 -71.3391      20 -71.9469
      21 -71.3710      22 -71.2537      23 -71.6592      24 -71.5155      25 -71.3391
      26 -71.9469      27 -71.3710      28 -71.2537      29 -71.6592      30 -71.5155
      31 -71.3391      32 -71.9469      33 -71.3710      34 -71.2537      35 -71.6592
      36 -71.5155      37 -71.4853      38 -71.8537      39 -71.8324      40 -71.5941
      41 -72.1701      42 -71.5739      43 -71.4853      44 -71.8537      45 -71.8324
      46 -71.5941      47 -72.1701      48 -71.5739      49 -71.4853      50 -71.8537
      51 -71.8324      52 -71.5941      53 -72.1701      54 -71.5739      55 -71.4679
      56 -71.8157      57 -71.7738      58 -71.5600      59 -72.2952      60 -71.5392
      61 -71.4679      62 -71.8157      63 -71.7738      64 -71.5600      65 -72.2952
      66 -71.5392      67 -71.4679      68 -71.8157      69 -71.7738      70 -71.5600
      71 -72.2952      72 -71.5392      73 -70.9408      74 -71.1691      75 -71.0521
      76 -71.4075      77 -71.0085      78 -44.3557      79 -44.6624      80 -44.5898
      81 -44.4597      82 -45.3303      83 -44.4274      84 -44.3557      85 -44.6624
      86 -44.5898      87 -44.4597      88 -45.3303      89 -44.4274      90 -44.3557
      91 -44.6623      92 -44.5898      93 -44.4597      94 -45.3303      95 -44.4274
      96 -44.8829      97 -45.2366      98 -44.7031      99 -44.7806     100 -45.1104
     101 -44.6242     102 -44.7200     103 -45.1900     104 -44.8443     105 -44.6187
     106 -45.1438     107 -44.7825     108 -86.3063     109 -86.6559     110 -86.6221
     111 -86.4042     112 -87.0099     113 -86.3792     114 -86.3063     115 -86.6559
     116 -86.6221     117 -86.4042     118 -87.0099     119 -86.3792     120 -86.3063
     121 -86.6559     122 -86.6221     123 -86.4042     124 -87.0099     125 -86.3792
     126 -35.7816     127 -36.2469     128 -35.7152     129 -35.6647     130 -35.8258
 
 
 
 E-fermi :   2.2646     XC(G=0):  -9.9338     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4614      2.00000
      2     -36.4607      2.00000
      3     -36.4607      2.00000
      4     -36.3550      2.00000
      5     -36.2983      2.00000
      6     -36.2704      2.00000
      7     -36.2256      2.00000
      8     -35.9910      2.00000
      9     -35.9571      2.00000
     10     -35.9038      2.00000
     11     -35.9001      2.00000
     12     -35.8286      2.00000
     13     -35.8133      2.00000
     14     -35.7918      2.00000
     15     -35.7888      2.00000
     16     -35.7888      2.00000
     17     -35.7420      2.00000
     18     -35.7379      2.00000
     19     -35.7198      2.00000
     20     -35.7164      2.00000
     21     -35.7164      2.00000
     22     -35.5848      2.00000
     23     -35.5820      2.00000
     24     -35.5820      2.00000
     25     -35.5534      2.00000
     26     -35.5507      2.00000
     27     -35.5507      2.00000
     28     -35.4812      2.00000
     29     -35.4785      2.00000
     30     -35.4785      2.00000
     31     -18.6820      2.00000
     32     -18.6820      2.00000
     33     -18.6706      2.00000
     34     -18.4136      2.00000
     35     -18.3649      2.00000
     36     -18.3649      2.00000
     37     -18.3607      2.00000
     38     -18.2942      2.00000
     39     -18.2942      2.00000
     40     -18.1363      2.00000
     41     -18.1107      2.00000
     42     -18.0805      2.00000
     43     -18.0805      2.00000
     44     -18.0516      2.00000
     45     -18.0516      2.00000
     46     -18.0032      2.00000
     47     -17.9223      2.00000
     48     -17.9223      2.00000
     49     -17.8074      2.00000
     50     -17.7552      2.00000
     51     -17.7495      2.00000
     52     -17.7495      2.00000
     53     -17.6130      2.00000
     54     -17.5893      2.00000
     55     -17.5473      2.00000
     56     -17.5473      2.00000
     57     -17.5403      2.00000
     58     -17.4993      2.00000
     59     -17.4993      2.00000
     60     -17.4415      2.00000
     61     -17.4415      2.00000
     62     -17.4003      2.00000
     63     -17.4003      2.00000
     64     -17.3446      2.00000
     65     -17.2876      2.00000
     66     -17.2837      2.00000
     67     -17.2837      2.00000
     68     -17.2502      2.00000
     69     -17.2502      2.00000
     70     -17.2412      2.00000
     71     -17.2246      2.00000
     72     -17.1994      2.00000
     73     -17.1423      2.00000
     74     -17.1188      2.00000
     75     -17.1162      2.00000
     76     -17.1162      2.00000
     77     -17.0973      2.00000
     78     -17.0973      2.00000
     79     -17.0915      2.00000
     80     -17.0514      2.00000
     81     -17.0447      2.00000
     82     -17.0447      2.00000
     83     -17.0178      2.00000
     84     -17.0178      2.00000
     85     -16.9996      2.00000
     86     -16.9996      2.00000
     87     -16.9893      2.00000
     88     -16.9827      2.00000
     89     -16.9827      2.00000
     90     -16.9522      2.00000
     91     -16.9354      2.00000
     92     -16.9354      2.00000
     93     -16.9299      2.00000
     94     -16.9198      2.00000
     95     -16.8983      2.00000
     96     -16.8983      2.00000
     97     -16.8876      2.00000
     98     -16.8876      2.00000
     99     -16.8680      2.00000
    100     -16.8617      2.00000
    101     -16.8606      2.00000
    102     -16.8606      2.00000
    103     -16.8262      2.00000
    104     -16.8262      2.00000
    105     -16.8087      2.00000
    106     -16.8080      2.00000
    107     -16.8080      2.00000
    108     -16.7897      2.00000
    109     -16.7758      2.00000
    110     -16.7607      2.00000
    111     -16.7607      2.00000
    112     -16.7403      2.00000
    113     -16.7269      2.00000
    114     -16.7269      2.00000
    115     -16.7252      2.00000
    116     -16.7135      2.00000
    117     -16.7135      2.00000
    118     -16.7034      2.00000
    119     -16.7034      2.00000
    120     -16.6784      2.00000
    121     -16.6784      2.00000
    122     -16.6444      2.00000
    123     -16.6443      2.00000
    124     -16.6210      2.00000
    125     -16.6154      2.00000
    126     -16.6036      2.00000
    127     -16.6036      2.00000
    128     -16.5882      2.00000
    129     -16.5882      2.00000
    130     -16.5870      2.00000
    131     -16.5093      2.00000
    132     -16.5093      2.00000
    133     -16.4902      2.00000
    134     -16.4714      2.00000
    135     -16.4714      2.00000
    136     -16.4444      2.00000
    137     -16.3891      2.00000
    138     -16.3891      2.00000
    139     -15.8164      2.00000
    140     -15.8164      2.00000
    141     -15.8034      2.00000
    142     -15.7206      2.00000
    143     -15.7206      2.00000
    144     -15.6916      2.00000
    145     -15.5163      2.00000
    146     -15.5163      2.00000
    147     -15.5137      2.00000
    148     -15.4648      2.00000
    149     -15.4441      2.00000
    150     -15.4441      2.00000
    151     -15.4227      2.00000
    152     -15.4227      2.00000
    153     -15.4216      2.00000
    154     -15.3329      2.00000
    155     -15.3251      2.00000
    156     -15.3251      2.00000
    157     -15.2797      2.00000
    158     -15.2674      2.00000
    159     -15.2674      2.00000
    160     -15.2356      2.00000
    161     -15.2351      2.00000
    162     -15.2351      2.00000
    163     -15.2324      2.00000
    164     -15.2014      2.00000
    165     -15.2014      2.00000
    166     -15.1837      2.00000
    167     -15.1815      2.00000
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    170     -15.1369      2.00000
    171     -15.1172      2.00000
    172     -15.0994      2.00000
    173     -15.0994      2.00000
    174     -15.0727      2.00000
    175     -15.0184      2.00000
    176     -15.0140      2.00000
    177     -15.0140      2.00000
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    179     -14.9911      2.00000
    180     -14.9839      2.00000
    181     -14.9713      2.00000
    182     -14.9680      2.00000
    183     -14.9680      2.00000
    184     -14.9329      2.00000
    185     -14.8973      2.00000
    186     -14.8932      2.00000
    187     -14.8932      2.00000
    188     -14.8771      2.00000
    189     -14.8771      2.00000
    190     -14.8611      2.00000
    191     -14.8014      2.00000
    192     -14.8014      2.00000
    193     -14.7886      2.00000
    194     -14.7152      2.00000
    195     -14.6197      2.00000
    196     -14.5763      2.00000
    197     -14.4920      2.00000
    198      -5.6029      2.00000
    199      -5.3425      2.00000
    200      -5.3425      2.00000
    201      -5.2095      2.00000
    202      -5.1653      2.00000
    203      -5.0139      2.00000
    204      -5.0138      2.00000
    205      -4.9853      2.00000
    206      -4.9631      2.00000
    207      -4.9631      2.00000
    208      -4.8568      2.00000
    209      -4.7715      2.00000
    210      -4.7715      2.00000
    211      -4.7115      2.00000
    212      -4.7115      2.00000
    213      -4.6841      2.00000
    214      -4.6264      2.00000
    215      -4.6264      2.00000
    216      -3.4105      2.00000
    217      -3.4105      2.00000
    218      -3.4026      2.00000
    219      -3.2893      2.00000
    220      -3.1376      2.00000
    221      -3.1376      2.00000
    222      -3.1296      2.00000
    223      -3.1172      2.00000
    224      -3.1172      2.00000
    225      -3.0801      2.00000
    226      -3.0208      2.00000
    227      -2.9869      2.00000
    228      -2.9869      2.00000
    229      -2.9784      2.00000
    230      -2.9755      2.00000
    231      -2.9755      2.00000
    232      -2.8741      2.00000
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    234      -2.8712      2.00000
    235      -2.8569      2.00000
    236      -2.8300      2.00000
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    238      -2.7908      2.00000
    239      -2.7908      2.00000
    240      -2.7772      2.00000
    241      -2.7624      2.00000
    242      -2.7013      2.00000
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    244      -2.6968      2.00000
    245      -2.6839      2.00000
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    256      -2.4795      2.00000
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    258      -2.4228      2.00000
    259      -2.3935      2.00000
    260      -2.3935      2.00000
    261      -2.3812      2.00000
    262      -2.3812      2.00000
    263      -2.3713      2.00000
    264      -2.3393      2.00000
    265      -2.3290      2.00000
    266      -2.3289      2.00000
    267      -2.2359      2.00000
    268      -2.2292      2.00000
    269      -2.2292      2.00000
    270      -2.2056      2.00000
    271      -2.2056      2.00000
    272      -2.1341      2.00000
    273      -1.9484      2.00000
    274      -1.6573      2.00000
    275      -1.4477      2.00000
    276      -1.3294      2.00000
    277      -1.2321      2.00000
    278      -1.2321      2.00000
    279      -1.0992      2.00000
    280      -1.0576      2.00000
    281      -1.0026      2.00000
    282      -0.9457      2.00000
    283      -0.9457      2.00000
    284      -0.9055      2.00000
    285      -0.8810      2.00000
    286      -0.8659      2.00000
    287      -0.8236      2.00000
    288      -0.8236      2.00000
    289      -0.7973      2.00000
    290      -0.7973      2.00000
    291      -0.7751      2.00000
    292      -0.7365      2.00000
    293      -0.7365      2.00000
    294      -0.7183      2.00000
    295      -0.6527      2.00000
    296      -0.6527      2.00000
    297      -0.6391      2.00000
    298      -0.6391      2.00000
    299      -0.5785      2.00000
    300      -0.5697      2.00000
    301      -0.5697      2.00000
    302      -0.5607      2.00000
    303      -0.5312      2.00000
    304      -0.5312      2.00000
    305      -0.5018      2.00000
    306      -0.4798      2.00000
    307      -0.4798      2.00000
    308      -0.4556      2.00000
    309      -0.4556      2.00000
    310      -0.4422      2.00000
    311      -0.4220      2.00000
    312      -0.3968      2.00000
    313      -0.3501      2.00000
    314      -0.3501      2.00000
    315      -0.3195      2.00000
    316      -0.3195      2.00000
    317      -0.2920      2.00000
    318      -0.2920      2.00000
    319      -0.2783      2.00000
    320      -0.2783      2.00000
    321      -0.2263      2.00000
    322      -0.2263      2.00000
    323      -0.1975      2.00000
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    499       9.5382      0.00000
    500       9.5628      0.00000
    501       9.5678      0.00000
    502       9.5775      0.00000
    503       9.5874      0.00000
    504       9.6070      0.00000
    505       9.6187      0.00000
    506       9.6284      0.00000
    507       9.6483      0.00000
    508       9.6528      0.00000
    509       9.6641      0.00000
    510       9.6855      0.00000
    511       9.6880      0.00000
    512       9.7104      0.00000
    513       9.7154      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4611      2.00000
      2     -36.4609      2.00000
      3     -36.4607      2.00000
      4     -36.3550      2.00000
      5     -36.2983      2.00000
      6     -36.2704      2.00000
      7     -36.2256      2.00000
      8     -35.9910      2.00000
      9     -35.9571      2.00000
     10     -35.9038      2.00000
     11     -35.9001      2.00000
     12     -35.8286      2.00000
     13     -35.8133      2.00000
     14     -35.7918      2.00000
     15     -35.7888      2.00000
     16     -35.7888      2.00000
     17     -35.7420      2.00000
     18     -35.7379      2.00000
     19     -35.7198      2.00000
     20     -35.7164      2.00000
     21     -35.7164      2.00000
     22     -35.5848      2.00000
     23     -35.5820      2.00000
     24     -35.5820      2.00000
     25     -35.5535      2.00000
     26     -35.5507      2.00000
     27     -35.5507      2.00000
     28     -35.4812      2.00000
     29     -35.4785      2.00000
     30     -35.4784      2.00000
     31     -18.7424      2.00000
     32     -18.6677      2.00000
     33     -18.6082      2.00000
     34     -18.4342      2.00000
     35     -18.3872      2.00000
     36     -18.3711      2.00000
     37     -18.3325      2.00000
     38     -18.3072      2.00000
     39     -18.2678      2.00000
     40     -18.1590      2.00000
     41     -18.1335      2.00000
     42     -18.0849      2.00000
     43     -18.0708      2.00000
     44     -18.0492      2.00000
     45     -18.0372      2.00000
     46     -18.0155      2.00000
     47     -17.9499      2.00000
     48     -17.8900      2.00000
     49     -17.8145      2.00000
     50     -17.7986      2.00000
     51     -17.7370      2.00000
     52     -17.6325      2.00000
     53     -17.5953      2.00000
     54     -17.5877      2.00000
     55     -17.5829      2.00000
     56     -17.5454      2.00000
     57     -17.5196      2.00000
     58     -17.4888      2.00000
     59     -17.4705      2.00000
     60     -17.4533      2.00000
     61     -17.4506      2.00000
     62     -17.4455      2.00000
     63     -17.4014      2.00000
     64     -17.3163      2.00000
     65     -17.2990      2.00000
     66     -17.2832      2.00000
     67     -17.2722      2.00000
     68     -17.2617      2.00000
     69     -17.2518      2.00000
     70     -17.2244      2.00000
     71     -17.2198      2.00000
     72     -17.1925      2.00000
     73     -17.1800      2.00000
     74     -17.1507      2.00000
     75     -17.1390      2.00000
     76     -17.1112      2.00000
     77     -17.0881      2.00000
     78     -17.0772      2.00000
     79     -17.0720      2.00000
     80     -17.0616      2.00000
     81     -17.0460      2.00000
     82     -17.0381      2.00000
     83     -17.0294      2.00000
     84     -17.0201      2.00000
     85     -17.0161      2.00000
     86     -16.9996      2.00000
     87     -16.9935      2.00000
     88     -16.9891      2.00000
     89     -16.9684      2.00000
     90     -16.9603      2.00000
     91     -16.9547      2.00000
     92     -16.9394      2.00000
     93     -16.9325      2.00000
     94     -16.9270      2.00000
     95     -16.9083      2.00000
     96     -16.8973      2.00000
     97     -16.8845      2.00000
     98     -16.8836      2.00000
     99     -16.8658      2.00000
    100     -16.8557      2.00000
    101     -16.8472      2.00000
    102     -16.8368      2.00000
    103     -16.8354      2.00000
    104     -16.8212      2.00000
    105     -16.8152      2.00000
    106     -16.8046      2.00000
    107     -16.7981      2.00000
    108     -16.7912      2.00000
    109     -16.7825      2.00000
    110     -16.7767      2.00000
    111     -16.7634      2.00000
    112     -16.7549      2.00000
    113     -16.7429      2.00000
    114     -16.7377      2.00000
    115     -16.7289      2.00000
    116     -16.7179      2.00000
    117     -16.7106      2.00000
    118     -16.6953      2.00000
    119     -16.6817      2.00000
    120     -16.6679      2.00000
    121     -16.6627      2.00000
    122     -16.6448      2.00000
    123     -16.6323      2.00000
    124     -16.6271      2.00000
    125     -16.6183      2.00000
    126     -16.6135      2.00000
    127     -16.5992      2.00000
    128     -16.5898      2.00000
    129     -16.5879      2.00000
    130     -16.5757      2.00000
    131     -16.5324      2.00000
    132     -16.5132      2.00000
    133     -16.4829      2.00000
    134     -16.4758      2.00000
    135     -16.4478      2.00000
    136     -16.4408      2.00000
    137     -16.4107      2.00000
    138     -16.3825      2.00000
    139     -15.8353      2.00000
    140     -15.8140      2.00000
    141     -15.7697      2.00000
    142     -15.7281      2.00000
    143     -15.6964      2.00000
    144     -15.6740      2.00000
    145     -15.5521      2.00000
    146     -15.5300      2.00000
    147     -15.5176      2.00000
    148     -15.4735      2.00000
    149     -15.4491      2.00000
    150     -15.4404      2.00000
    151     -15.4234      2.00000
    152     -15.4127      2.00000
    153     -15.3960      2.00000
    154     -15.3567      2.00000
    155     -15.3487      2.00000
    156     -15.3226      2.00000
    157     -15.2896      2.00000
    158     -15.2640      2.00000
    159     -15.2571      2.00000
    160     -15.2500      2.00000
    161     -15.2393      2.00000
    162     -15.2368      2.00000
    163     -15.2277      2.00000
    164     -15.2172      2.00000
    165     -15.2095      2.00000
    166     -15.2052      2.00000
    167     -15.1831      2.00000
    168     -15.1519      2.00000
    169     -15.1440      2.00000
    170     -15.1253      2.00000
    171     -15.1107      2.00000
    172     -15.0938      2.00000
    173     -15.0832      2.00000
    174     -15.0737      2.00000
    175     -15.0485      2.00000
    176     -15.0358      2.00000
    177     -15.0267      2.00000
    178     -15.0171      2.00000
    179     -14.9988      2.00000
    180     -14.9769      2.00000
    181     -14.9590      2.00000
    182     -14.9519      2.00000
    183     -14.9335      2.00000
    184     -14.9271      2.00000
    185     -14.9127      2.00000
    186     -14.8950      2.00000
    187     -14.8916      2.00000
    188     -14.8816      2.00000
    189     -14.8641      2.00000
    190     -14.8338      2.00000
    191     -14.8114      2.00000
    192     -14.8000      2.00000
    193     -14.7722      2.00000
    194     -14.7034      2.00000
    195     -14.6095      2.00000
    196     -14.5663      2.00000
    197     -14.4949      2.00000
    198      -5.5023      2.00000
    199      -5.4117      2.00000
    200      -5.3563      2.00000
    201      -5.1429      2.00000
    202      -5.1174      2.00000
    203      -5.0389      2.00000
    204      -5.0190      2.00000
    205      -5.0063      2.00000
    206      -4.9780      2.00000
    207      -4.9225      2.00000
    208      -4.8399      2.00000
    209      -4.8285      2.00000
    210      -4.7866      2.00000
    211      -4.7393      2.00000
    212      -4.7138      2.00000
    213      -4.7004      2.00000
    214      -4.6400      2.00000
    215      -4.5733      2.00000
    216      -3.6492      2.00000
    217      -3.4639      2.00000
    218      -3.3712      2.00000
    219      -3.3050      2.00000
    220      -3.1986      2.00000
    221      -3.1822      2.00000
    222      -3.1697      2.00000
    223      -3.1415      2.00000
    224      -3.1270      2.00000
    225      -3.0723      2.00000
    226      -3.0483      2.00000
    227      -3.0303      2.00000
    228      -3.0226      2.00000
    229      -3.0021      2.00000
    230      -2.9852      2.00000
    231      -2.9638      2.00000
    232      -2.9491      2.00000
    233      -2.9195      2.00000
    234      -2.8943      2.00000
    235      -2.8386      2.00000
    236      -2.8197      2.00000
    237      -2.8050      2.00000
    238      -2.7847      2.00000
    239      -2.7782      2.00000
    240      -2.7650      2.00000
    241      -2.7506      2.00000
    242      -2.7314      2.00000
    243      -2.7305      2.00000
    244      -2.7173      2.00000
    245      -2.6891      2.00000
    246      -2.6647      2.00000
    247      -2.6341      2.00000
    248      -2.6327      2.00000
    249      -2.6239      2.00000
    250      -2.6059      2.00000
    251      -2.5912      2.00000
    252      -2.5513      2.00000
    253      -2.5349      2.00000
    254      -2.5208      2.00000
    255      -2.4820      2.00000
    256      -2.4679      2.00000
    257      -2.4421      2.00000
    258      -2.4321      2.00000
    259      -2.4113      2.00000
    260      -2.3775      2.00000
    261      -2.3727      2.00000
    262      -2.3644      2.00000
    263      -2.3194      2.00000
    264      -2.3017      2.00000
    265      -2.2582      2.00000
    266      -2.2425      2.00000
    267      -2.2250      2.00000
    268      -2.2147      2.00000
    269      -2.1792      2.00000
    270      -2.1549      2.00000
    271      -2.1181      2.00000
    272      -2.0657      2.00000
    273      -1.9512      2.00000
    274      -1.6495      2.00000
    275      -1.3354      2.00000
    276      -1.2684      2.00000
    277      -1.1891      2.00000
    278      -1.1326      2.00000
    279      -1.1246      2.00000
    280      -1.0588      2.00000
    281      -1.0081      2.00000
    282      -0.9592      2.00000
    283      -0.9123      2.00000
    284      -0.8998      2.00000
    285      -0.8461      2.00000
    286      -0.8383      2.00000
    287      -0.8148      2.00000
    288      -0.8068      2.00000
    289      -0.8056      2.00000
    290      -0.7807      2.00000
    291      -0.7658      2.00000
    292      -0.7358      2.00000
    293      -0.7241      2.00000
    294      -0.7058      2.00000
    295      -0.6904      2.00000
    296      -0.6763      2.00000
    297      -0.6568      2.00000
    298      -0.6294      2.00000
    299      -0.6015      2.00000
    300      -0.5926      2.00000
    301      -0.5816      2.00000
    302      -0.5486      2.00000
    303      -0.5418      2.00000
    304      -0.5219      2.00000
    305      -0.5008      2.00000
    306      -0.4798      2.00000
    307      -0.4402      2.00000
    308      -0.4301      2.00000
    309      -0.4227      2.00000
    310      -0.4163      2.00000
    311      -0.3903      2.00000
    312      -0.3782      2.00000
    313      -0.3659      2.00000
    314      -0.3531      2.00000
    315      -0.3429      2.00000
    316      -0.3289      2.00000
    317      -0.3133      2.00000
    318      -0.2993      2.00000
    319      -0.2887      2.00000
    320      -0.2760      2.00000
    321      -0.2621      2.00000
    322      -0.2483      2.00000
    323      -0.2374      2.00000
    324      -0.2225      2.00000
    325      -0.2050      2.00000
    326      -0.1908      2.00000
    327      -0.1760      2.00000
    328      -0.1656      2.00000
    329      -0.1628      2.00000
    330      -0.1271      2.00000
    331      -0.0995      2.00000
    332      -0.0594      2.00000
    333      -0.0407      2.00000
    334      -0.0367      2.00000
    335      -0.0292      2.00000
    336      -0.0077      2.00000
    337       0.0187      2.00000
    338       0.0262      2.00000
    339       0.0399      2.00000
    340       0.0737      2.00000
    341       0.1053      2.00000
    342       0.1257      2.00000
    343       0.1531      2.00000
    344       0.1650      2.00000
    345       0.1857      2.00000
    346       0.1980      2.00000
    347       0.2179      2.00000
    348       0.2318      2.00000
    349       0.2686      2.00000
    350       0.2965      2.00000
    351       0.3034      2.00000
    352       0.3415      2.00000
    353       0.3657      2.00000
    354       0.3842      2.00000
    355       0.4129      2.00000
    356       0.4370      2.00000
    357       0.4518      2.00000
    358       0.4858      2.00000
    359       0.5090      2.00000
    360       0.5191      2.00000
    361       0.6052      2.00000
    362       0.6093      2.00000
    363       0.6420      2.00000
    364       0.6640      2.00000
    365       0.6785      2.00000
    366       0.7313      2.00000
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    370       0.8763      2.00000
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    372       0.9394      2.00000
    373       0.9498      2.00000
    374       0.9647      2.00000
    375       1.0072      2.00000
    376       1.0402      2.00000
    377       1.0553      2.00000
    378       1.0675      2.00000
    379       1.0802      2.00000
    380       1.1236      2.00000
    381       1.1359      2.00000
    382       1.1505      2.00000
    383       1.1869      2.00000
    384       1.1892      2.00000
    385       1.2064      2.00000
    386       1.2188      2.00000
    387       1.2246      2.00000
    388       1.2376      2.00000
    389       1.2471      2.00000
    390       1.2773      2.00000
    391       1.2814      2.00000
    392       1.3040      2.00000
    393       1.3248      2.00000
    394       1.3461      2.00000
    395       1.3522      2.00000
    396       1.3573      2.00000
    397       1.3734      2.00000
    398       1.3884      2.00000
    399       1.4009      2.00000
    400       1.4223      2.00000
    401       1.4334      2.00000
    402       1.4396      2.00000
    403       1.4595      2.00000
    404       1.4677      2.00000
    405       1.4764      2.00000
    406       1.4920      2.00000
    407       1.5184      2.00000
    408       1.5329      2.00000
    409       1.5562      2.00000
    410       1.5685      2.00000
    411       1.5805      2.00000
    412       1.5815      2.00000
    413       1.6056      2.00000
    414       1.6230      2.00000
    415       1.6529      2.00000
    416       1.6719      2.00000
    417       1.6817      2.00000
    418       1.7023      2.00000
    419       1.7227      2.00000
    420       1.7433      2.00000
    421       1.7602      2.00000
    422       1.7799      2.00000
    423       1.7979      2.00000
    424       1.8416      2.00000
    425       1.8930      2.00000
    426       1.9257      2.00000
    427       1.9549      2.00000
    428       2.0040      2.00000
    429       6.2741      0.00000
    430       7.7089      0.00000
    431       7.8576      0.00000
    432       7.8976      0.00000
    433       7.9125      0.00000
    434       8.0504      0.00000
    435       8.1506      0.00000
    436       8.2343      0.00000
    437       8.2679      0.00000
    438       8.3152      0.00000
    439       8.3806      0.00000
    440       8.4028      0.00000
    441       8.4929      0.00000
    442       8.4985      0.00000
    443       8.5203      0.00000
    444       8.5679      0.00000
    445       8.6013      0.00000
    446       8.6257      0.00000
    447       8.6412      0.00000
    448       8.6489      0.00000
    449       8.6755      0.00000
    450       8.6900      0.00000
    451       8.7355      0.00000
    452       8.7871      0.00000
    453       8.7937      0.00000
    454       8.8201      0.00000
    455       8.8410      0.00000
    456       8.8626      0.00000
    457       8.8726      0.00000
    458       8.8919      0.00000
    459       8.9022      0.00000
    460       8.9241      0.00000
    461       8.9434      0.00000
    462       8.9561      0.00000
    463       8.9894      0.00000
    464       9.0120      0.00000
    465       9.0255      0.00000
    466       9.0424      0.00000
    467       9.0676      0.00000
    468       9.0918      0.00000
    469       9.1107      0.00000
    470       9.1182      0.00000
    471       9.1359      0.00000
    472       9.1549      0.00000
    473       9.1677      0.00000
    474       9.1788      0.00000
    475       9.2047      0.00000
    476       9.2259      0.00000
    477       9.2281      0.00000
    478       9.2434      0.00000
    479       9.2586      0.00000
    480       9.2903      0.00000
    481       9.2932      0.00000
    482       9.3073      0.00000
    483       9.3136      0.00000
    484       9.3260      0.00000
    485       9.3534      0.00000
    486       9.3601      0.00000
    487       9.3761      0.00000
    488       9.3829      0.00000
    489       9.4035      0.00000
    490       9.4180      0.00000
    491       9.4333      0.00000
    492       9.4425      0.00000
    493       9.4726      0.00000
    494       9.4910      0.00000
    495       9.5031      0.00000
    496       9.5110      0.00000
    497       9.5179      0.00000
    498       9.5333      0.00000
    499       9.5382      0.00000
    500       9.5628      0.00000
    501       9.5678      0.00000
    502       9.5775      0.00000
    503       9.5874      0.00000
    504       9.6070      0.00000
    505       9.6186      0.00000
    506       9.6284      0.00000
    507       9.6483      0.00000
    508       9.6528      0.00000
    509       9.6641      0.00000
    510       9.6854      0.00000
    511       9.6880      0.00000
    512       9.7106      0.00000
    513       9.7157      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
 12.340 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.320  -0.029   0.083   0.055   0.037  -0.105  -0.069
  0.023  -0.029  -8.519   0.026   0.020  10.241  -0.035  -0.027
 -0.065   0.083   0.026  -8.597  -0.053  -0.035  10.345   0.071
 -0.043   0.055   0.020  -0.053  -8.549  -0.027   0.071  10.281
 -0.029   0.037  10.241  -0.035  -0.027 -12.160   0.047   0.036
  0.082  -0.105  -0.035  10.345   0.071   0.047 -12.300  -0.095
  0.054  -0.069  -0.027   0.071  10.281   0.036  -0.095 -12.214
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.086   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.081   0.233   0.153  -0.020   0.061   0.040
 -0.086  -0.081   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.262  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16643.14399-16643.15532-15274.76356     0.00153     0.00028    -0.00028
  Hartree  5675.40904  5675.39870  6412.16823    -0.00133    -0.00002    -0.00006
  E(xc)   -4017.11550 -4017.11567 -4012.25068    -0.00013     0.00000     0.00000
  Local   -2162.60686 -2162.58748 -4207.60576    -0.00239    -0.00024     0.00043
  n-local -2152.48196 -2152.48096 -2168.94034     0.00167    -0.00004     0.00001
  augment  1156.37748  1156.37956  1158.82680     0.00088     0.00000    -0.00001
  Kinetic 14973.19257 14973.19117 14923.60704    -0.00091    -0.00003    -0.00014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.38943   -50.39019   -48.97846    -0.00068    -0.00004    -0.00006
  in kB     -49.27447   -49.27521   -47.89472    -0.00067    -0.00004    -0.00005
  external pressure =      -48.81 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 0.466E+01 0.107E+03   -.111E+03 0.479E+01 -.134E+03   0.175E+02 -.945E+01 0.267E+02   -.874E-04 0.180E-03 0.181E-03
   0.967E+02 0.979E+01 0.736E+02   -.115E+03 -.980E+00 -.101E+03   0.182E+02 -.881E+01 0.276E+02   -.289E-03 -.182E-04 -.204E-03
   0.131E+03 0.156E+02 0.127E+03   -.148E+03 -.513E+01 -.152E+03   0.172E+02 -.105E+02 0.255E+02   0.807E-03 0.649E-03 -.662E-03
   -.871E+02 0.224E+01 -.123E+03   0.103E+03 -.134E+02 0.150E+03   -.159E+02 0.112E+02 -.266E+02   0.940E-04 -.132E-03 -.509E-05
   -.151E+03 -.103E+02 -.750E+02   0.169E+03 0.700E+00 0.103E+03   -.179E+02 0.961E+01 -.279E+02   0.568E-03 0.652E-03 -.582E-04
   -.873E+02 -.150E+01 -.907E+02   0.104E+03 -.897E+01 0.118E+03   -.166E+02 0.105E+02 -.276E+02   0.400E-03 -.177E-03 0.143E-03
   -.508E+02 0.787E+02 0.107E+03   0.514E+02 -.986E+02 -.134E+03   -.570E+00 0.199E+02 0.267E+02   -.112E-03 -.166E-03 0.180E-03
   -.568E+02 0.789E+02 0.736E+02   0.583E+02 -.990E+02 -.101E+03   -.147E+01 0.202E+02 0.276E+02   0.160E-03 -.240E-03 -.203E-03
   -.789E+02 0.105E+03 0.127E+03   0.784E+02 -.126E+03 -.152E+03   0.541E+00 0.201E+02 0.255E+02   -.967E-03 0.373E-03 -.663E-03
   0.416E+02 -.766E+02 -.123E+03   -.399E+02 0.959E+02 0.150E+03   -.174E+01 -.193E+02 -.266E+02   0.684E-04 0.148E-03 -.397E-05
   0.846E+02 -.126E+03 -.750E+02   -.853E+02 0.146E+03 0.103E+03   0.648E+00 -.203E+02 -.279E+02   -.848E-03 0.168E-03 -.572E-04
   0.450E+02 -.749E+02 -.907E+02   -.442E+02 0.945E+02 0.118E+03   -.761E+00 -.196E+02 -.276E+02   -.459E-04 0.434E-03 0.143E-03
   -.427E+02 -.833E+02 0.107E+03   0.597E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   0.200E-03 -.141E-04 0.180E-03
   -.399E+02 -.887E+02 0.736E+02   0.566E+02 0.100E+03 -.101E+03   -.167E+02 -.114E+02 0.276E+02   0.128E-03 0.258E-03 -.202E-03
   -.519E+02 -.121E+03 0.127E+03   0.695E+02 0.131E+03 -.152E+03   -.177E+02 -.959E+01 0.255E+02   0.159E-03 -.102E-02 -.662E-03
   0.455E+02 0.743E+02 -.123E+03   -.631E+02 -.825E+02 0.150E+03   0.176E+02 0.815E+01 -.266E+02   -.162E-03 -.160E-04 -.483E-05
   0.667E+02 0.136E+03 -.750E+02   -.840E+02 -.147E+03 0.103E+03   0.173E+02 0.107E+02 -.279E+02   0.279E-03 -.817E-03 -.564E-04
   0.424E+02 0.764E+02 -.907E+02   -.597E+02 -.855E+02 0.118E+03   0.174E+02 0.915E+01 -.276E+02   -.353E-03 -.257E-03 0.142E-03
   -.937E+02 -.563E+01 0.916E+02   0.112E+03 -.352E+01 -.119E+03   -.179E+02 0.915E+01 0.271E+02   0.385E-03 -.143E-03 -.157E-03
   -.148E+03 -.105E+02 0.638E+02   0.167E+03 0.182E+01 -.912E+02   -.188E+02 0.861E+01 0.274E+02   0.299E-03 0.545E-03 -.259E-03
   -.930E+02 -.158E+01 0.127E+03   0.110E+03 -.823E+01 -.153E+03   -.171E+02 0.983E+01 0.263E+02   0.194E-03 -.102E-03 0.152E-03
   0.874E+02 0.574E+00 -.107E+03   -.104E+03 0.102E+02 0.134E+03   0.163E+02 -.107E+02 -.272E+02   -.482E-04 0.103E-03 -.295E-03
   0.116E+03 0.931E+01 -.128E+03   -.132E+03 0.216E+01 0.154E+03   0.161E+02 -.115E+02 -.261E+02   0.827E-03 0.484E-03 0.404E-03
   0.921E+02 0.668E+01 -.714E+02   -.109E+03 0.342E+01 0.995E+02   0.171E+02 -.101E+02 -.281E+02   -.350E-03 0.418E-04 0.479E-03
   0.517E+02 -.784E+02 0.916E+02   -.527E+02 0.984E+02 -.119E+03   0.101E+01 -.200E+02 0.271E+02   -.670E-04 0.406E-03 -.159E-03
   0.830E+02 -.123E+03 0.638E+02   -.850E+02 0.144E+03 -.912E+02   0.196E+01 -.206E+02 0.274E+02   -.622E-03 -.114E-04 -.260E-03
   0.479E+02 -.797E+02 0.127E+03   -.479E+02 0.995E+02 -.153E+03   0.450E-01 -.197E+02 0.263E+02   -.791E-05 0.218E-03 0.152E-03
   -.442E+02 0.754E+02 -.107E+03   0.430E+02 -.949E+02 0.134E+03   0.115E+01 0.195E+02 -.272E+02   -.646E-04 -.926E-04 -.295E-03
   -.659E+02 0.955E+02 -.128E+03   0.640E+02 -.115E+03 0.154E+03   0.190E+01 0.197E+02 -.261E+02   -.833E-03 0.474E-03 0.403E-03
   -.518E+02 0.764E+02 -.714E+02   0.517E+02 -.963E+02 0.995E+02   0.179E+00 0.199E+02 -.281E+02   0.138E-03 -.324E-03 0.480E-03
   0.420E+02 0.840E+02 0.916E+02   -.588E+02 -.949E+02 -.119E+03   0.169E+02 0.109E+02 0.271E+02   -.318E-03 -.262E-03 -.159E-03
   0.649E+02 0.133E+03 0.638E+02   -.818E+02 -.145E+03 -.912E+02   0.169E+02 0.120E+02 0.274E+02   0.322E-03 -.530E-03 -.260E-03
   0.451E+02 0.813E+02 0.127E+03   -.622E+02 -.912E+02 -.153E+03   0.171E+02 0.991E+01 0.263E+02   -.185E-03 -.116E-03 0.152E-03
   -.432E+02 -.759E+02 -.107E+03   0.606E+02 0.847E+02 0.134E+03   -.175E+02 -.875E+01 -.272E+02   0.113E-03 -.980E-05 -.296E-03
   -.498E+02 -.105E+03 -.128E+03   0.678E+02 0.113E+03 0.154E+03   -.180E+02 -.819E+01 -.261E+02   0.526E-05 -.957E-03 0.403E-03
   -.403E+02 -.831E+02 -.714E+02   0.576E+02 0.929E+02 0.995E+02   -.173E+02 -.979E+01 -.281E+02   0.212E-03 0.281E-03 0.479E-03
   -.634E+02 -.242E+02 0.919E+00   0.891E+02 0.433E+02 -.875E+00   -.257E+02 -.192E+02 -.419E-01   0.442E-03 0.398E-03 -.199E-04
   -.673E+02 -.218E+02 -.330E+02   0.933E+02 0.407E+02 0.330E+02   -.260E+02 -.189E+02 -.641E-02   -.195E-04 0.378E-03 0.635E-03
   -.681E+02 -.185E+02 0.334E+02   0.942E+02 0.372E+02 -.334E+02   -.261E+02 -.187E+02 -.437E-01   0.968E-04 0.597E-03 -.680E-03
   0.638E+02 0.241E+02 -.156E+02   -.896E+02 -.432E+02 0.156E+02   0.258E+02 0.192E+02 -.115E-01   -.194E-03 -.785E-04 -.107E-03
   0.541E+02 0.173E+02 -.280E+01   -.778E+02 -.391E+02 0.291E+01   0.237E+02 0.218E+02 -.116E+00   -.111E-02 0.930E-03 -.385E-04
   0.630E+02 0.229E+02 0.169E+02   -.887E+02 -.420E+02 -.166E+02   0.257E+02 0.191E+02 -.214E+00   -.288E-03 -.117E-03 0.291E-03
   0.527E+02 -.428E+02 0.919E+00   -.821E+02 0.555E+02 -.875E+00   0.294E+02 -.127E+02 -.417E-01   -.565E-03 0.185E-03 -.204E-04
   0.526E+02 -.474E+02 -.330E+02   -.819E+02 0.605E+02 0.330E+02   0.293E+02 -.131E+02 -.629E-02   -.317E-03 -.207E-03 0.636E-03
   0.501E+02 -.498E+02 0.334E+02   -.793E+02 0.630E+02 -.334E+02   0.292E+02 -.132E+02 -.437E-01   -.565E-03 -.215E-03 -.680E-03
   -.527E+02 0.432E+02 -.156E+02   0.822E+02 -.560E+02 0.156E+02   -.295E+02 0.128E+02 -.114E-01   0.165E-03 -.130E-03 -.107E-03
   -.420E+02 0.382E+02 -.280E+01   0.728E+02 -.479E+02 0.291E+01   -.307E+02 0.964E+01 -.116E+00   -.251E-03 -.143E-02 -.387E-04
   -.513E+02 0.431E+02 0.169E+02   0.807E+02 -.558E+02 -.166E+02   -.294E+02 0.127E+02 -.214E+00   0.245E-03 -.191E-03 0.291E-03
   0.107E+02 0.670E+02 0.919E+00   -.700E+01 -.988E+02 -.874E+00   -.376E+01 0.318E+02 -.418E-01   0.122E-03 -.582E-03 -.203E-04
   0.148E+02 0.692E+02 -.330E+02   -.114E+02 -.101E+03 0.330E+02   -.332E+01 0.320E+02 -.628E-02   0.337E-03 -.173E-03 0.636E-03
   0.181E+02 0.682E+02 0.334E+02   -.149E+02 -.100E+03 -.334E+02   -.313E+01 0.319E+02 -.438E-01   0.468E-03 -.382E-03 -.680E-03
   -.111E+02 -.673E+02 -.156E+02   0.737E+01 0.992E+02 0.156E+02   0.369E+01 -.319E+02 -.115E-01   0.298E-04 0.208E-03 -.107E-03
   -.121E+02 -.555E+02 -.280E+01   0.506E+01 0.869E+02 0.291E+01   0.702E+01 -.314E+02 -.116E+00   0.136E-02 0.493E-03 -.382E-04
   -.116E+02 -.660E+02 0.169E+02   0.793E+01 0.978E+02 -.166E+02   0.372E+01 -.318E+02 -.214E+00   0.439E-04 0.308E-03 0.291E-03
   -.861E+02 0.132E+02 0.363E+01   0.115E+03 0.167E+01 -.433E+01   -.285E+02 -.148E+02 0.692E+00   -.143E-03 0.223E-03 -.160E-04
   -.881E+02 0.174E+02 -.230E+02   0.117E+03 -.253E+01 0.217E+02   -.286E+02 -.149E+02 0.128E+01   0.491E-03 0.806E-04 -.902E-04
   -.902E+02 0.197E+02 0.280E+02   0.119E+03 -.486E+01 -.280E+02   -.288E+02 -.148E+02 0.105E+00   0.681E-03 0.351E-03 0.363E-06
   0.861E+02 -.129E+02 -.127E+02   -.115E+03 -.188E+01 0.118E+02   0.285E+02 0.148E+02 0.831E+00   -.663E-04 -.275E-03 -.985E-04
   0.707E+02 0.723E+01 -.149E+01   -.966E+02 -.235E+02 0.981E+00   0.259E+02 0.162E+02 0.522E+00   -.773E-04 0.905E-03 -.312E-05
   0.856E+02 -.118E+02 0.207E+02   -.114E+03 -.309E+01 -.212E+02   0.284E+02 0.148E+02 0.555E+00   -.152E-04 -.372E-03 0.201E-03
   0.316E+02 -.811E+02 0.363E+01   -.587E+02 0.984E+02 -.433E+01   0.271E+02 -.172E+02 0.692E+00   -.120E-03 -.235E-03 -.157E-04
   0.290E+02 -.850E+02 -.230E+02   -.562E+02 0.102E+03 0.217E+02   0.272E+02 -.173E+02 0.128E+01   -.313E-03 0.384E-03 -.919E-04
   0.281E+02 -.879E+02 0.280E+02   -.553E+02 0.105E+03 -.280E+02   0.272E+02 -.176E+02 0.105E+00   -.644E-03 0.415E-03 0.173E-05
   -.319E+02 0.811E+02 -.127E+02   0.589E+02 -.983E+02 0.118E+02   -.271E+02 0.173E+02 0.831E+00   0.270E-03 0.808E-04 -.993E-04
   -.416E+02 0.576E+02 -.149E+01   0.686E+02 -.719E+02 0.981E+00   -.270E+02 0.143E+02 0.522E+00   -.744E-03 -.520E-03 -.329E-05
   -.326E+02 0.800E+02 0.207E+02   0.597E+02 -.972E+02 -.212E+02   -.271E+02 0.172E+02 0.555E+00   0.329E-03 0.172E-03 0.201E-03
   0.544E+02 0.679E+02 0.363E+01   -.558E+02 -.100E+03 -.433E+01   0.139E+01 0.321E+02 0.692E+00   0.264E-03 0.128E-04 -.159E-04
   0.591E+02 0.676E+02 -.230E+02   -.606E+02 -.998E+02 0.217E+02   0.141E+01 0.322E+02 0.128E+01   -.176E-03 -.463E-03 -.906E-04
   0.621E+02 0.683E+02 0.280E+02   -.637E+02 -.101E+03 -.280E+02   0.161E+01 0.323E+02 0.105E+00   -.362E-04 -.764E-03 0.149E-05
   -.543E+02 -.681E+02 -.127E+02   0.557E+02 0.100E+03 0.118E+02   -.140E+01 -.321E+02 0.831E+00   -.205E-03 0.192E-03 -.992E-04
   -.291E+02 -.648E+02 -.149E+01   0.280E+02 0.954E+02 0.982E+00   0.111E+01 -.306E+02 0.522E+00   0.822E-03 -.384E-03 -.368E-05
   -.530E+02 -.682E+02 0.207E+02   0.543E+02 0.100E+03 -.212E+02   -.137E+01 -.321E+02 0.555E+00   -.314E-03 0.198E-03 0.201E-03
   -.323E-03 -.367E-03 0.297E+02   0.254E-03 0.415E-03 -.626E+02   0.695E-04 -.488E-04 0.329E+02   0.141E-06 0.268E-06 -.162E-03
   0.286E-03 0.110E-04 0.104E+03   -.318E-03 0.143E-04 -.136E+03   0.334E-04 -.259E-04 0.328E+02   -.724E-06 0.220E-06 0.126E-02
   0.262E-03 0.504E-03 0.957E+01   -.256E-03 -.557E-03 -.425E+02   -.705E-05 0.525E-04 0.329E+02   0.330E-06 0.672E-06 -.131E-03
   0.126E-04 -.344E-03 -.406E+02   -.686E-04 0.306E-03 0.723E+01   0.541E-04 0.391E-04 0.334E+02   -.181E-06 -.375E-06 -.632E-03
   0.342E-03 0.352E-03 0.483E+02   -.358E-03 -.357E-03 -.810E+02   0.180E-04 0.349E-05 0.327E+02   -.326E-06 -.144E-06 -.871E-04
   0.108E+03 0.473E+02 0.555E+01   -.106E+03 -.481E+02 -.548E+01   -.197E+01 0.775E+00 -.735E-01   -.410E-05 -.379E-03 -.247E-04
   0.116E+03 0.593E+02 -.765E+02   -.114E+03 -.601E+02 0.758E+02   -.184E+01 0.735E+00 0.701E+00   -.227E-03 -.323E-03 0.495E-03
   0.125E+03 0.662E+02 0.955E+02   -.123E+03 -.672E+02 -.946E+02   -.177E+01 0.975E+00 -.891E+00   -.208E-03 -.175E-03 -.452E-03
   -.108E+03 -.480E+02 -.296E+02   0.106E+03 0.488E+02 0.292E+02   0.200E+01 -.762E+00 0.362E+00   0.131E-03 0.122E-03 -.313E-03
   -.145E+03 -.183E+03 -.120E+02   0.142E+03 0.181E+03 0.120E+02   0.302E+01 0.227E+01 0.110E-01   0.104E-03 0.204E-03 -.275E-03
   -.108E+03 -.476E+02 0.407E+02   0.106E+03 0.484E+02 -.402E+02   0.202E+01 -.771E+00 -.509E+00   0.193E-03 0.333E-03 0.434E-03
   -.950E+02 0.698E+02 0.555E+01   0.947E+02 -.677E+02 -.548E+01   0.312E+00 -.209E+01 -.735E-01   0.331E-03 0.187E-03 -.260E-04
   -.109E+03 0.709E+02 -.765E+02   0.109E+03 -.690E+02 0.758E+02   0.285E+00 -.196E+01 0.701E+00   0.394E-03 -.339E-04 0.496E-03
   -.120E+03 0.754E+02 0.955E+02   0.120E+03 -.733E+02 -.946E+02   0.398E-01 -.202E+01 -.891E+00   0.257E-03 -.898E-04 -.452E-03
   0.955E+02 -.694E+02 -.296E+02   -.951E+02 0.673E+02 0.292E+02   -.342E+00 0.212E+01 0.362E+00   -.170E-03 0.518E-04 -.313E-03
   0.231E+03 -.342E+02 -.120E+02   -.228E+03 0.327E+02 0.120E+02   -.348E+01 0.148E+01 0.110E-01   -.229E-03 -.108E-04 -.274E-03
   0.951E+02 -.694E+02 0.407E+02   -.947E+02 0.673E+02 -.402E+02   -.341E+00 0.213E+01 -.509E+00   -.385E-03 0.821E-06 0.434E-03
   -.130E+02 -.117E+03 0.555E+01   0.113E+02 0.116E+03 -.548E+01   0.166E+01 0.132E+01 -.735E-01   -.326E-03 0.193E-03 -.258E-04
   -.671E+01 -.130E+03 -.765E+02   0.514E+01 0.129E+03 0.758E+02   0.156E+01 0.123E+01 0.701E+00   -.167E-03 0.359E-03 0.495E-03
   -.529E+01 -.142E+03 0.955E+02   0.355E+01 0.141E+03 -.946E+02   0.173E+01 0.104E+01 -.891E+00   -.494E-04 0.267E-03 -.452E-03
   0.123E+02 0.117E+03 -.296E+02   -.107E+02 -.116E+03 0.292E+02   -.166E+01 -.135E+01 0.362E+00   0.404E-04 -.173E-03 -.313E-03
   -.860E+02 0.217E+03 -.120E+02   0.856E+02 -.214E+03 0.120E+02   0.458E+00 -.375E+01 0.110E-01   0.122E-03 -.192E-03 -.274E-03
   0.126E+02 0.117E+03 0.407E+02   -.109E+02 -.116E+03 -.402E+02   -.168E+01 -.136E+01 -.509E+00   0.191E-03 -.334E-03 0.433E-03
   0.372E-03 0.882E-03 -.110E+03   -.379E-03 -.858E-03 0.110E+03   -.507E-06 -.234E-04 0.621E+00   -.883E-06 -.510E-06 0.307E-05
   -.127E-03 -.749E-03 0.597E+01   0.128E-03 0.755E-03 -.473E+01   -.497E-05 0.336E-05 -.123E+01   0.412E-06 0.515E-06 -.734E-03
   0.124E-02 0.827E-03 -.327E+02   -.122E-02 -.838E-03 0.331E+02   -.219E-04 0.170E-05 -.394E+00   -.297E-06 -.196E-06 0.198E-03
   -.126E-02 -.513E-04 0.282E+01   0.123E-02 0.625E-04 -.376E+01   0.327E-04 -.145E-04 0.910E+00   0.711E-06 0.176E-06 -.687E-04
   -.997E-03 -.669E-03 0.987E+02   0.975E-03 0.673E-03 -.976E+02   0.240E-04 0.221E-05 -.109E+01   0.389E-06 -.736E-06 -.724E-03
   -.178E-02 0.423E-03 0.705E+02   0.176E-02 -.381E-03 -.704E+02   0.288E-04 -.389E-04 -.108E+00   0.228E-06 0.216E-06 0.474E-03
   -.478E-03 -.538E-03 -.711E+02   0.482E-03 0.541E-03 0.710E+02   -.110E-05 -.862E-06 0.162E+00   0.200E-06 0.247E-06 -.401E-03
   -.207E-03 -.662E-03 -.104E+03   0.192E-03 0.656E-03 0.103E+03   0.126E-04 0.107E-04 0.987E+00   -.537E-06 -.216E-06 0.418E-03
   -.129E-02 0.142E-03 0.130E+01   0.125E-02 -.143E-03 -.338E+00   0.361E-04 -.710E-05 -.962E+00   0.466E-06 0.703E-06 0.289E-03
   0.164E-02 0.546E-04 0.347E+02   -.160E-02 -.858E-04 -.351E+02   -.368E-04 0.255E-04 0.438E+00   -.101E-05 -.885E-07 -.174E-03
   0.330E-03 -.999E-03 -.914E+01   -.338E-03 0.989E-03 0.803E+01   -.151E-05 0.215E-04 0.107E+01   0.656E-06 -.447E-07 0.423E-03
   0.908E-03 -.244E-03 0.109E+03   -.908E-03 0.209E-03 -.109E+03   -.618E-05 0.319E-04 -.574E+00   -.910E-07 -.319E-06 0.283E-03
   0.959E+01 0.424E+02 0.175E+01   -.106E+02 -.416E+02 -.161E+01   0.994E+00 -.870E+00 -.146E+00   -.720E-04 0.286E-03 0.121E-04
   0.148E+02 0.460E+02 -.235E+02   -.158E+02 -.451E+02 0.233E+02   0.917E+00 -.854E+00 0.203E+00   0.212E-04 0.349E-04 0.307E-03
   0.162E+02 0.477E+02 0.259E+02   -.171E+02 -.467E+02 -.254E+02   0.887E+00 -.944E+00 -.546E+00   0.332E-04 0.416E-04 -.294E-03
   -.936E+01 -.417E+02 -.122E+02   0.104E+02 0.409E+02 0.121E+02   -.101E+01 0.777E+00 0.138E+00   0.898E-04 -.469E-04 -.286E-04
   -.382E+02 -.292E+02 -.224E+01   0.404E+02 0.287E+02 0.245E+01   -.224E+01 0.607E+00 -.202E+00   0.155E-03 0.265E-03 -.103E-03
   -.964E+01 -.414E+02 0.164E+02   0.107E+02 0.405E+02 -.161E+02   -.103E+01 0.843E+00 -.374E+00   0.127E-03 -.104E-03 0.138E-03
   -.415E+02 -.129E+02 0.175E+01   0.413E+02 0.117E+02 -.161E+01   0.256E+00 0.130E+01 -.146E+00   -.212E-03 -.205E-03 0.123E-04
   -.472E+02 -.101E+02 -.235E+02   0.470E+02 0.889E+01 0.233E+02   0.281E+00 0.122E+01 0.203E+00   -.409E-04 0.110E-05 0.306E-03
   -.494E+02 -.979E+01 0.259E+02   0.490E+02 0.854E+01 -.254E+02   0.374E+00 0.124E+01 -.546E+00   -.533E-04 0.767E-05 -.293E-03
   0.408E+02 0.128E+02 -.122E+02   -.406E+02 -.115E+02 0.121E+02   -.169E+00 -.126E+01 0.138E+00   -.426E-05 0.102E-03 -.293E-04
   0.444E+02 -.185E+02 -.224E+01   -.451E+02 0.207E+02 0.245E+01   0.593E+00 -.224E+01 -.202E+00   -.307E-03 0.221E-05 -.103E-03
   0.407E+02 0.123E+02 0.164E+02   -.404E+02 -.110E+02 -.161E+02   -.214E+00 -.131E+01 -.374E+00   0.270E-04 0.162E-03 0.139E-03
   0.319E+02 -.295E+02 0.175E+01   -.308E+02 0.300E+02 -.161E+01   -.125E+01 -.426E+00 -.146E+00   0.284E-03 -.813E-04 0.119E-04
   0.324E+02 -.358E+02 -.235E+02   -.312E+02 0.362E+02 0.233E+02   -.120E+01 -.368E+00 0.203E+00   0.196E-04 -.361E-04 0.307E-03
   0.332E+02 -.379E+02 0.259E+02   -.319E+02 0.382E+02 -.254E+02   -.126E+01 -.296E+00 -.546E+00   0.199E-04 -.503E-04 -.293E-03
   -.315E+02 0.290E+02 -.122E+02   0.303E+02 -.294E+02 0.121E+02   0.118E+01 0.484E+00 0.138E+00   -.863E-04 -.557E-04 -.292E-04
   -.618E+01 0.477E+02 -.224E+01   0.463E+01 -.493E+02 0.245E+01   0.164E+01 0.163E+01 -.202E+00   0.152E-03 -.267E-03 -.103E-03
   -.310E+02 0.290E+02 0.164E+02   0.298E+02 -.295E+02 -.161E+02   0.125E+01 0.471E+00 -.374E+00   -.154E-03 -.576E-04 0.139E-03
   -.127E-04 0.237E-04 -.785E+02   0.495E-05 -.211E-04 0.863E+02   0.585E-05 -.420E-05 -.785E+01   0.602E-07 0.793E-07 0.454E-04
   -.749E-05 -.127E-03 -.951E+02   0.212E-04 0.139E-03 0.103E+03   -.139E-04 -.122E-04 -.785E+01   -.328E-07 -.148E-06 0.668E-04
   -.121E-05 0.815E-04 -.732E+02   -.350E-05 -.861E-04 0.811E+02   0.390E-05 0.421E-05 -.786E+01   -.250E-07 -.456E-07 0.336E-04
   -.995E-04 -.229E-04 -.760E+02   0.118E-03 0.200E-04 0.839E+02   -.184E-04 0.362E-05 -.785E+01   0.435E-07 0.921E-07 -.440E-04
   0.429E-05 0.128E-04 -.663E+02   0.671E-05 -.157E-04 0.741E+02   -.122E-04 0.352E-05 -.785E+01   -.107E-06 0.551E-07 0.414E-04
 -----------------------------------------------------------------------------------------------
   0.114E-03 0.766E-04 -.123E+03   0.570E-12 0.113E-12 -.995E-13   -.229E-03 0.330E-04 0.123E+03   -.141E-05 0.531E-05 -.565E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83994      0.68355      0.42409        -0.002343     -0.001467     -0.014370
      2.83357      0.66288      7.35308        -0.006470     -0.004757      0.008399
      2.90742      0.71908     14.23158        -0.009112     -0.029363     -0.020447
      1.86128      7.53016      6.38449         0.012112      0.023720      0.004595
      2.09389      7.59608     13.27016         0.022706     -0.036950      0.002821
      1.88153      7.55290     20.19752        -0.006262     -0.001485      0.014729
      7.54023      2.11768      0.42410         0.002457     -0.001357     -0.014435
      7.56131      2.12249      7.35308         0.007366     -0.003237      0.008411
      7.47571      2.15836     14.23158         0.029968      0.006840     -0.020398
     -2.67588      6.11924      6.38450        -0.026648     -0.001336      0.004590
     -2.84927      6.28773     13.27016         0.020650      0.038157      0.002802
     -2.70570      6.12541     20.19752         0.004391     -0.004622      0.014807
      3.94808      5.47118      0.42409        -0.000074      0.002776     -0.014391
      3.93336      5.48704      7.35308        -0.000895      0.007988      0.008419
      3.94511      5.39497     14.23158        -0.020913      0.022548     -0.020406
      0.81460      2.89541      6.38449         0.014461     -0.022369      0.004644
      0.75537      2.66101     13.27016        -0.043357     -0.001171      0.002813
      0.82417      2.86650     20.19752         0.001866      0.006172      0.014705
      1.94633      7.59855      3.88566        -0.006413     -0.005245     -0.016755
      2.13858      7.63192     10.80808         0.011400     -0.038330     -0.007550
      1.92984      7.57887     17.69682         0.010666      0.017631     -0.015004
      2.90530      0.72834      2.92554        -0.008045     -0.006008      0.018307
      2.96298      0.75332      9.85742        -0.008986     -0.021309      0.005532
      2.90654      0.70391     16.73642         0.001025     -0.006849      0.009163
     -2.77764      6.15872      3.88566         0.007742     -0.002916     -0.016768
     -2.90266      6.30852     10.80808         0.027512      0.029041     -0.007506
     -2.75234      6.15427     17.69683        -0.020624      0.000458     -0.015045
      7.46875      2.15190      2.92554         0.009239     -0.004016      0.018363
      7.41827      2.18935      9.85743         0.022929      0.002921      0.005439
      7.48929      2.16518     16.73642         0.005381      0.004260      0.009214
      0.83129      2.78755      3.88566        -0.001318      0.008178     -0.016721
      0.76407      2.60438     10.80808        -0.038898      0.009329     -0.007534
      0.82250      2.81168     17.69683         0.009949     -0.018045     -0.014990
      3.95418      5.39218      2.92554        -0.001140      0.009989      0.018377
      3.94698      5.32973      9.85743        -0.013998      0.018404      0.005437
      3.93241      5.40333     16.73642        -0.006409      0.002492      0.009146
     -0.84622      4.02812      1.67179        -0.033018     -0.035347      0.002579
     -0.84479      4.03178      8.61505        -0.019434      0.017660      0.004907
     -0.84857      4.03759     15.46130        -0.005602      0.018776     -0.002954
      5.62062      4.24815      5.13966        -0.002514      0.002357      0.005184
      5.59012      4.30216     12.04081        -0.011188      0.002258     -0.006773
      5.62034      4.24701     18.94071         0.000880      0.010470     -0.001446
      1.71073      5.52550      1.67179         0.047231     -0.010940      0.002611
      1.70684      5.52490      8.61505        -0.005561     -0.025667      0.004920
      1.70371      5.51872     15.46130        -0.013424     -0.014246     -0.002956
      3.06284      2.74354      5.13966        -0.000832     -0.003339      0.005191
      3.03132      2.69011     12.04081         0.003630     -0.010815     -0.006774
      3.06397      2.74386     18.94070        -0.009576     -0.004432     -0.001446
     -0.86452      6.99120      1.67179        -0.014103      0.046335      0.002581
     -0.86206      6.98813      8.61505         0.025030      0.007977      0.004928
     -0.85515      6.98850     15.46130         0.019047     -0.004526     -0.002966
      5.64478      1.28073      5.13966         0.003306      0.000922      0.005182
      5.70680      1.28014     12.04081         0.007587      0.008621     -0.006769
      5.64393      1.28154     18.94071         0.008577     -0.005997     -0.001422
      5.02607      1.03016      1.62978         0.023411      0.013461     -0.004956
      5.04547      1.02161      8.52640         0.031157      0.012762     -0.041531
      5.05711      1.01987     15.47050         0.022458      0.018825      0.041361
     -0.25060      7.24340      5.08369        -0.005078      0.009336     -0.034026
     -0.06766      7.21875     12.00686        -0.013366      0.005464      0.011522
     -0.24856      7.24336     18.90733        -0.007442     -0.004784      0.020145
      6.14698      3.83762      1.62978        -0.023201      0.013454     -0.004966
      6.14468      3.85869      8.52639        -0.026564      0.020539     -0.041514
      6.14037      3.86964     15.47050        -0.027523      0.010036      0.041365
     -1.37160      4.43369      5.08368        -0.005566     -0.009058     -0.034027
     -1.44171      4.60444     12.00686         0.002005     -0.014361      0.011524
     -1.37257      4.43547     18.90733         0.007675     -0.003943      0.020157
      3.15520      3.40463      1.62978        -0.000043     -0.026983     -0.004946
      3.13810      3.39210      8.52639        -0.004517     -0.033279     -0.041528
      3.13077      3.38289     15.47050         0.005061     -0.028880      0.041365
      1.62218      4.86774      5.08368         0.010621     -0.000314     -0.034018
      1.50937      4.72163     12.00686         0.011448      0.008992      0.011516
      1.62113      4.86600     18.90733        -0.000437      0.008780      0.020143
      0.00000     -0.00000      1.89816         0.000002     -0.000002      0.002071
     -4.77607      8.27241     15.80439         0.000002     -0.000001      0.042481
     -0.00000      0.00000      5.36544         0.000000     -0.000001      0.032064
      0.00000     -0.00000      8.76015        -0.000001     -0.000000      0.026478
     -0.00000      0.00000     19.16794         0.000003     -0.000003     -0.028567
      1.19651      2.07169      1.65239        -0.004555      0.000283     -0.001537
      1.19132      2.06020      8.51130        -0.001408     -0.010101     -0.007203
      1.18978      2.03221     15.52679         0.001954     -0.015090      0.008119
      3.58148      6.20138      5.09007        -0.003659     -0.005152     -0.010521
      3.48501      5.91209     12.03606        -0.009270     -0.028978      0.002933
      3.57695      6.19809     18.95148        -0.000705      0.001031      0.008966
      7.15977      0.00037      1.65239         0.002043     -0.004110     -0.001535
      7.17231      0.00160      8.51130         0.009470      0.003820     -0.007200
      7.19733      0.01428     15.52679         0.012084      0.009236      0.008118
      2.39086      0.00096      5.09007         0.006293     -0.000593     -0.010511
      2.68963      0.06207     12.03606         0.029735      0.006460      0.002916
      2.39597     -0.00132     18.95148        -0.000535     -0.001112      0.008966
     -3.58020      6.20036      1.65239         0.002534      0.003803     -0.001533
     -3.58755      6.21060      8.51130        -0.008035      0.006285     -0.007205
     -3.61103      6.22593     15.52679        -0.014047      0.005848      0.008116
     -1.19626      2.07007      5.09007        -0.002632      0.005744     -0.010522
     -1.39857      2.29826     12.03606        -0.020445      0.022518      0.002936
     -1.19685      2.07564     18.95149         0.001239      0.000103      0.008961
     -0.00000      5.51494      6.81547        -0.000007     -0.000001      0.010890
     -0.00000      5.51494     13.80334        -0.000002      0.000009      0.007517
     -0.00000      5.51494     20.67795         0.000002     -0.000010      0.007413
      4.77608      2.75747      6.79762         0.000002     -0.000004     -0.032625
      4.77608      2.75747     13.79281         0.000003      0.000005      0.016924
      4.77608      2.75747     20.65582         0.000003      0.000002      0.022236
      4.77608      2.75747      3.38061         0.000004      0.000001     -0.007785
      4.77608      2.75747     10.25149        -0.000003      0.000004     -0.006844
      4.77608      2.75747     17.24912        -0.000002     -0.000007      0.002582
      0.00000      5.51494      3.35888         0.000003     -0.000007     -0.013155
      0.00000      5.51494     10.25126        -0.000008      0.000011     -0.033479
     -0.00000      5.51494     17.21639        -0.000006     -0.000005      0.020721
      3.67254      0.25166      1.66296         0.007187     -0.060781     -0.005672
      3.68982      0.24935      8.57561        -0.028424     -0.002174      0.029272
      3.70006      0.25017     15.48934        -0.010256      0.013956     -0.033054
      1.10374      8.02137      5.11757        -0.000531     -0.027960      0.012810
      1.27366      8.03702     12.03135        -0.037601      0.082545      0.008045
      1.10554      8.02186     18.94017        -0.000010     -0.015840     -0.003585
      7.49794      3.05468      1.66296         0.048767      0.036788     -0.005727
      7.49131      3.07080      8.57561         0.015976     -0.023425      0.029236
      7.48547      3.07926     15.48934        -0.007006     -0.015900     -0.033178
     -2.72251      5.21759      5.11757         0.024578      0.013508      0.012804
     -2.82101      5.35692     12.03135        -0.052828     -0.073828      0.008030
     -2.72384      5.21890     18.94017         0.014023      0.007712     -0.003634
      3.15775      4.96606      1.66296        -0.056310      0.024092     -0.005805
      3.14711      4.95226      8.57561         0.012353      0.025638      0.029344
      3.14270      4.94297     15.48934         0.017274      0.001973     -0.033102
      1.61876      3.30585      5.11757        -0.023952      0.014518      0.012725
      1.54735      3.15088     12.03135         0.090353     -0.008953      0.008044
      1.61829      3.30406     18.94017        -0.013701      0.007965     -0.003576
     -0.00000      0.00000      6.34383        -0.000001     -0.000002     -0.016600
      0.00000     -0.00000      9.73622         0.000001     -0.000001     -0.024774
     -0.00000      0.00000     20.14676         0.000000     -0.000001      0.002021
     -4.77608      8.27241      2.87662         0.000001     -0.000000     -0.005504
     -4.77607      8.27241     16.78422        -0.000000     -0.000000      0.000137
 -----------------------------------------------------------------------------------
    total drift:                               -0.000117      0.000115      0.001373


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.84409047 eV

  energy  without entropy=     -926.84409047  energy(sigma->0) =     -926.84409047
 
 d Force = 0.2262132E-03[ 0.980E-05, 0.443E-03]  d Energy = 0.2280849E-03-0.187E-05
 d Force = 0.9012653E-01[ 0.861E-01, 0.942E-01]  d Ewald  = 0.9012672E-01-0.191E-06


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60909.13 KBytes
  max/ min on nodes  :       5701.43       4751.17

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   11.09: real time   11.15


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4122
 total energy-change (2. order) : 0.3374186E-03  (-0.8938585E-01)
 number of electron     855.9999940 magnetization 
 augmentation part      122.1689347 magnetization 

 Broyden mixing:
  rms(total) = 0.34023E-01    rms(broyden)= 0.33942E-01
  rms(prec ) = 0.34328E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.33010143
  -Hartree energ DENC   =    -17762.45043213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.12846186
  PAW double counting   =    101223.25569072  -101217.43505981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8022.93656608
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84375331 eV

  energy without entropy =     -926.84375331  energy(sigma->0) =     -926.84375331


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




----------------------------------------- Iteration   30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.2159150E-02  (-0.2591462E-02)
 number of electron     855.9999940 magnetization 
 augmentation part      122.1701277 magnetization 

 Broyden mixing:
  rms(total) = 0.10859E-01    rms(broyden)= 0.10824E-01
  rms(prec ) = 0.11381E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0674
  1.0674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.33010143
  -Hartree energ DENC   =    -17761.84085241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.08698962
  PAW double counting   =    101160.08272509  -101154.25834152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.51058536
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84591246 eV

  energy without entropy =     -926.84591246  energy(sigma->0) =     -926.84591246


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




----------------------------------------- Iteration   30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.26: real time    1.27

 eigenvalue-minimisations  :  4849
 total energy-change (2. order) : 0.2894013E-03  (-0.8418032E-04)
 number of electron     855.9999940 magnetization 
 augmentation part      122.1688032 magnetization 

 Broyden mixing:
  rms(total) = 0.62824E-02    rms(broyden)= 0.62774E-02
  rms(prec ) = 0.65891E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6142
  1.0136  2.2148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.33010143
  -Hartree energ DENC   =    -17761.81886037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.08894440
  PAW double counting   =    101144.96350378  -101139.12369705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.54966595
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84562306 eV

  energy without entropy =     -926.84562306  energy(sigma->0) =     -926.84562306


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




----------------------------------------- Iteration   30(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.14: real time    1.15

 eigenvalue-minimisations  :  4253
 total energy-change (2. order) : 0.4534099E-04  (-0.5569466E-04)
 number of electron     855.9999940 magnetization 
 augmentation part      122.1666292 magnetization 

 Broyden mixing:
  rms(total) = 0.19892E-02    rms(broyden)= 0.19861E-02
  rms(prec ) = 0.20989E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4193
  2.1467  1.0556  1.0556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.33010143
  -Hartree energ DENC   =    -17761.83189474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09293104
  PAW double counting   =    101124.85049125  -101118.98844348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.56281391
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84557772 eV

  energy without entropy =     -926.84557772  energy(sigma->0) =     -926.84557772


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




----------------------------------------- Iteration   30(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.06: real time    1.06
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.46: real time    1.46

 eigenvalue-minimisations  :  6051
 total energy-change (2. order) : 0.1122293E-04  (-0.4417267E-05)
 number of electron     855.9999940 magnetization 
 augmentation part      122.1669530 magnetization 

 Broyden mixing:
  rms(total) = 0.95415E-03    rms(broyden)= 0.95368E-03
  rms(prec ) = 0.99084E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4270
  2.3858  0.8802  1.2209  1.2209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.33010143
  -Hartree energ DENC   =    -17761.78758637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.08905179
  PAW double counting   =    101121.61662876  -101115.75129670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.60651609
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84556649 eV

  energy without entropy =     -926.84556649  energy(sigma->0) =     -926.84556649


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




----------------------------------------- Iteration   30(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.95: real time    0.95
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.35: real time    1.36

 eigenvalue-minimisations  :  5308
 total energy-change (2. order) :-0.1463646E-05  (-0.1238425E-05)
 number of electron     855.9999940 magnetization 
 augmentation part      122.1673834 magnetization 

 Broyden mixing:
  rms(total) = 0.37968E-03    rms(broyden)= 0.37944E-03
  rms(prec ) = 0.40422E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4287
  2.3681  1.4682  1.0467  1.1302  1.1302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.33010143
  -Hartree energ DENC   =    -17761.78382468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.08828664
  PAW double counting   =    101117.88779386  -101112.01858985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.61338605
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84556796 eV

  energy without entropy =     -926.84556796  energy(sigma->0) =     -926.84556796


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




----------------------------------------- Iteration   30(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.64: real time    0.64
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.99: real time    1.00

 eigenvalue-minimisations  :  3169
 total energy-change (2. order) :-0.2446614E-06  (-0.3425893E-06)
 number of electron     855.9999940 magnetization 
 augmentation part      122.1673834 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.33010143
  -Hartree energ DENC   =    -17761.80413695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.08966506
  PAW double counting   =    101117.54293546  -101111.67265102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.59553288
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84556820 eV

  energy without entropy =     -926.84556820  energy(sigma->0) =     -926.84556820


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




 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 -71.2729       2 -71.5759       3 -71.6675       4 -71.3845       5 -71.9115
       6 -71.2924       7 -71.2729       8 -71.5759       9 -71.6675      10 -71.3845
      11 -71.9115      12 -71.2923      13 -71.2729      14 -71.5759      15 -71.6675
      16 -71.3845      17 -71.9115      18 -71.2924      19 -71.3391      20 -71.9407
      21 -71.3719      22 -71.2492      23 -71.6671      24 -71.5159      25 -71.3391
      26 -71.9407      27 -71.3719      28 -71.2492      29 -71.6671      30 -71.5159
      31 -71.3391      32 -71.9407      33 -71.3719      34 -71.2492      35 -71.6671
      36 -71.5159      37 -71.4993      38 -71.8543      39 -71.8302      40 -71.5888
      41 -72.1875      42 -71.5715      43 -71.4993      44 -71.8543      45 -71.8302
      46 -71.5888      47 -72.1875      48 -71.5715      49 -71.4993      50 -71.8543
      51 -71.8302      52 -71.5888      53 -72.1875      54 -71.5715      55 -71.4620
      56 -71.8063      57 -71.7727      58 -71.5622      59 -72.2948      60 -71.5408
      61 -71.4620      62 -71.8063      63 -71.7727      64 -71.5622      65 -72.2948
      66 -71.5408      67 -71.4620      68 -71.8063      69 -71.7727      70 -71.5622
      71 -72.2948      72 -71.5408      73 -70.9402      74 -71.1696      75 -71.0496
      76 -71.4072      77 -71.0090      78 -44.3544      79 -44.6595      80 -44.5886
      81 -44.4574      82 -45.3272      83 -44.4256      84 -44.3544      85 -44.6595
      86 -44.5886      87 -44.4574      88 -45.3272      89 -44.4256      90 -44.3544
      91 -44.6595      92 -44.5886      93 -44.4574      94 -45.3272      95 -44.4256
      96 -44.8878      97 -45.2317      98 -44.7090      99 -44.7679     100 -45.1191
     101 -44.6180     102 -44.7137     103 -45.1962     104 -44.8363     105 -44.6247
     106 -45.1438     107 -44.7816     108 -86.3078     109 -86.6580     110 -86.6276
     111 -86.4053     112 -87.0150     113 -86.3813     114 -86.3078     115 -86.6580
     116 -86.6276     117 -86.4053     118 -87.0150     119 -86.3813     120 -86.3078
     121 -86.6580     122 -86.6276     123 -86.4053     124 -87.0150     125 -86.3813
     126 -35.7877     127 -36.2566     128 -35.7109     129 -35.6659     130 -35.8353
 
 
 
 E-fermi :   2.2653     XC(G=0):  -9.9341     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4586      2.00000
      2     -36.4579      2.00000
      3     -36.4579      2.00000
      4     -36.3501      2.00000
      5     -36.3044      2.00000
      6     -36.2702      2.00000
      7     -36.2342      2.00000
      8     -35.9957      2.00000
      9     -35.9495      2.00000
     10     -35.8992      2.00000
     11     -35.8916      2.00000
     12     -35.8222      2.00000
     13     -35.8191      2.00000
     14     -35.7891      2.00000
     15     -35.7861      2.00000
     16     -35.7861      2.00000
     17     -35.7438      2.00000
     18     -35.7359      2.00000
     19     -35.7188      2.00000
     20     -35.7154      2.00000
     21     -35.7154      2.00000
     22     -35.5826      2.00000
     23     -35.5798      2.00000
     24     -35.5798      2.00000
     25     -35.5517      2.00000
     26     -35.5490      2.00000
     27     -35.5490      2.00000
     28     -35.4800      2.00000
     29     -35.4773      2.00000
     30     -35.4773      2.00000
     31     -18.6779      2.00000
     32     -18.6779      2.00000
     33     -18.6649      2.00000
     34     -18.4101      2.00000
     35     -18.3621      2.00000
     36     -18.3621      2.00000
     37     -18.3566      2.00000
     38     -18.2904      2.00000
     39     -18.2904      2.00000
     40     -18.1352      2.00000
     41     -18.1092      2.00000
     42     -18.0789      2.00000
     43     -18.0789      2.00000
     44     -18.0498      2.00000
     45     -18.0498      2.00000
     46     -18.0005      2.00000
     47     -17.9202      2.00000
     48     -17.9202      2.00000
     49     -17.8091      2.00000
     50     -17.7545      2.00000
     51     -17.7470      2.00000
     52     -17.7470      2.00000
     53     -17.6115      2.00000
     54     -17.5875      2.00000
     55     -17.5451      2.00000
     56     -17.5451      2.00000
     57     -17.5401      2.00000
     58     -17.4973      2.00000
     59     -17.4973      2.00000
     60     -17.4408      2.00000
     61     -17.4408      2.00000
     62     -17.4018      2.00000
     63     -17.4018      2.00000
     64     -17.3438      2.00000
     65     -17.2883      2.00000
     66     -17.2862      2.00000
     67     -17.2862      2.00000
     68     -17.2508      2.00000
     69     -17.2508      2.00000
     70     -17.2404      2.00000
     71     -17.2249      2.00000
     72     -17.1984      2.00000
     73     -17.1431      2.00000
     74     -17.1181      2.00000
     75     -17.1144      2.00000
     76     -17.1144      2.00000
     77     -17.0940      2.00000
     78     -17.0940      2.00000
     79     -17.0911      2.00000
     80     -17.0519      2.00000
     81     -17.0428      2.00000
     82     -17.0428      2.00000
     83     -17.0175      2.00000
     84     -17.0175      2.00000
     85     -16.9986      2.00000
     86     -16.9986      2.00000
     87     -16.9877      2.00000
     88     -16.9819      2.00000
     89     -16.9819      2.00000
     90     -16.9490      2.00000
     91     -16.9332      2.00000
     92     -16.9332      2.00000
     93     -16.9284      2.00000
     94     -16.9184      2.00000
     95     -16.8968      2.00000
     96     -16.8968      2.00000
     97     -16.8831      2.00000
     98     -16.8831      2.00000
     99     -16.8667      2.00000
    100     -16.8601      2.00000
    101     -16.8584      2.00000
    102     -16.8584      2.00000
    103     -16.8263      2.00000
    104     -16.8263      2.00000
    105     -16.8076      2.00000
    106     -16.8076      2.00000
    107     -16.8059      2.00000
    108     -16.7882      2.00000
    109     -16.7721      2.00000
    110     -16.7579      2.00000
    111     -16.7579      2.00000
    112     -16.7432      2.00000
    113     -16.7255      2.00000
    114     -16.7255      2.00000
    115     -16.7230      2.00000
    116     -16.7125      2.00000
    117     -16.7125      2.00000
    118     -16.7027      2.00000
    119     -16.7027      2.00000
    120     -16.6771      2.00000
    121     -16.6771      2.00000
    122     -16.6425      2.00000
    123     -16.6425      2.00000
    124     -16.6189      2.00000
    125     -16.6130      2.00000
    126     -16.6018      2.00000
    127     -16.6018      2.00000
    128     -16.5869      2.00000
    129     -16.5869      2.00000
    130     -16.5849      2.00000
    131     -16.5072      2.00000
    132     -16.5072      2.00000
    133     -16.4883      2.00000
    134     -16.4694      2.00000
    135     -16.4694      2.00000
    136     -16.4450      2.00000
    137     -16.3889      2.00000
    138     -16.3889      2.00000
    139     -15.8291      2.00000
    140     -15.8291      2.00000
    141     -15.8092      2.00000
    142     -15.7154      2.00000
    143     -15.7154      2.00000
    144     -15.6888      2.00000
    145     -15.5059      2.00000
    146     -15.5059      2.00000
    147     -15.5025      2.00000
    148     -15.4584      2.00000
    149     -15.4403      2.00000
    150     -15.4403      2.00000
    151     -15.4197      2.00000
    152     -15.4171      2.00000
    153     -15.4171      2.00000
    154     -15.3384      2.00000
    155     -15.3244      2.00000
    156     -15.3244      2.00000
    157     -15.2775      2.00000
    158     -15.2631      2.00000
    159     -15.2631      2.00000
    160     -15.2348      2.00000
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    162     -15.2320      2.00000
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    164     -15.2002      2.00000
    165     -15.2002      2.00000
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    167     -15.1823      2.00000
    168     -15.1823      2.00000
    169     -15.1363      2.00000
    170     -15.1363      2.00000
    171     -15.1150      2.00000
    172     -15.1031      2.00000
    173     -15.1031      2.00000
    174     -15.0738      2.00000
    175     -15.0168      2.00000
    176     -15.0137      2.00000
    177     -15.0136      2.00000
    178     -14.9912      2.00000
    179     -14.9912      2.00000
    180     -14.9830      2.00000
    181     -14.9703      2.00000
    182     -14.9701      2.00000
    183     -14.9701      2.00000
    184     -14.9340      2.00000
    185     -14.8962      2.00000
    186     -14.8907      2.00000
    187     -14.8907      2.00000
    188     -14.8722      2.00000
    189     -14.8722      2.00000
    190     -14.8592      2.00000
    191     -14.7967      2.00000
    192     -14.7967      2.00000
    193     -14.7851      2.00000
    194     -14.7186      2.00000
    195     -14.6211      2.00000
    196     -14.5746      2.00000
    197     -14.4910      2.00000
    198      -5.6070      2.00000
    199      -5.3458      2.00000
    200      -5.3458      2.00000
    201      -5.2107      2.00000
    202      -5.1676      2.00000
    203      -5.0157      2.00000
    204      -5.0157      2.00000
    205      -4.9870      2.00000
    206      -4.9664      2.00000
    207      -4.9664      2.00000
    208      -4.8574      2.00000
    209      -4.7727      2.00000
    210      -4.7727      2.00000
    211      -4.7128      2.00000
    212      -4.7128      2.00000
    213      -4.6857      2.00000
    214      -4.6273      2.00000
    215      -4.6273      2.00000
    216      -3.4096      2.00000
    217      -3.4096      2.00000
    218      -3.4013      2.00000
    219      -3.2919      2.00000
    220      -3.1367      2.00000
    221      -3.1367      2.00000
    222      -3.1299      2.00000
    223      -3.1174      2.00000
    224      -3.1174      2.00000
    225      -3.0819      2.00000
    226      -3.0208      2.00000
    227      -2.9884      2.00000
    228      -2.9884      2.00000
    229      -2.9784      2.00000
    230      -2.9756      2.00000
    231      -2.9756      2.00000
    232      -2.8751      2.00000
    233      -2.8710      2.00000
    234      -2.8710      2.00000
    235      -2.8563      2.00000
    236      -2.8298      2.00000
    237      -2.8298      2.00000
    238      -2.7906      2.00000
    239      -2.7906      2.00000
    240      -2.7774      2.00000
    241      -2.7603      2.00000
    242      -2.7007      2.00000
    243      -2.7007      2.00000
    244      -2.6959      2.00000
    245      -2.6827      2.00000
    246      -2.6626      2.00000
    247      -2.6626      2.00000
    248      -2.6539      2.00000
    249      -2.6040      2.00000
    250      -2.6040      2.00000
    251      -2.5823      2.00000
    252      -2.5725      2.00000
    253      -2.5725      2.00000
    254      -2.5153      2.00000
    255      -2.5098      2.00000
    256      -2.4793      2.00000
    257      -2.4793      2.00000
    258      -2.4229      2.00000
    259      -2.3930      2.00000
    260      -2.3930      2.00000
    261      -2.3817      2.00000
    262      -2.3817      2.00000
    263      -2.3722      2.00000
    264      -2.3394      2.00000
    265      -2.3283      2.00000
    266      -2.3283      2.00000
    267      -2.2361      2.00000
    268      -2.2297      2.00000
    269      -2.2297      2.00000
    270      -2.2047      2.00000
    271      -2.2047      2.00000
    272      -2.1340      2.00000
    273      -1.9483      2.00000
    274      -1.6572      2.00000
    275      -1.4453      2.00000
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    448       8.6487      0.00000
    449       8.6765      0.00000
    450       8.6911      0.00000
    451       8.7342      0.00000
    452       8.7878      0.00000
    453       8.7933      0.00000
    454       8.8196      0.00000
    455       8.8416      0.00000
    456       8.8619      0.00000
    457       8.8726      0.00000
    458       8.8926      0.00000
    459       8.9028      0.00000
    460       8.9255      0.00000
    461       8.9435      0.00000
    462       8.9556      0.00000
    463       8.9891      0.00000
    464       9.0124      0.00000
    465       9.0250      0.00000
    466       9.0417      0.00000
    467       9.0682      0.00000
    468       9.0921      0.00000
    469       9.1104      0.00000
    470       9.1168      0.00000
    471       9.1361      0.00000
    472       9.1547      0.00000
    473       9.1675      0.00000
    474       9.1791      0.00000
    475       9.2045      0.00000
    476       9.2257      0.00000
    477       9.2276      0.00000
    478       9.2429      0.00000
    479       9.2584      0.00000
    480       9.2896      0.00000
    481       9.2941      0.00000
    482       9.3068      0.00000
    483       9.3142      0.00000
    484       9.3275      0.00000
    485       9.3546      0.00000
    486       9.3593      0.00000
    487       9.3763      0.00000
    488       9.3830      0.00000
    489       9.4057      0.00000
    490       9.4180      0.00000
    491       9.4346      0.00000
    492       9.4441      0.00000
    493       9.4732      0.00000
    494       9.4919      0.00000
    495       9.5033      0.00000
    496       9.5115      0.00000
    497       9.5194      0.00000
    498       9.5334      0.00000
    499       9.5381      0.00000
    500       9.5636      0.00000
    501       9.5679      0.00000
    502       9.5776      0.00000
    503       9.5872      0.00000
    504       9.6073      0.00000
    505       9.6197      0.00000
    506       9.6295      0.00000
    507       9.6486      0.00000
    508       9.6542      0.00000
    509       9.6644      0.00000
    510       9.6859      0.00000
    511       9.6877      0.00000
    512       9.7104      0.00000
    513       9.7160      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4583      2.00000
      2     -36.4581      2.00000
      3     -36.4579      2.00000
      4     -36.3501      2.00000
      5     -36.3044      2.00000
      6     -36.2702      2.00000
      7     -36.2342      2.00000
      8     -35.9957      2.00000
      9     -35.9495      2.00000
     10     -35.8992      2.00000
     11     -35.8916      2.00000
     12     -35.8222      2.00000
     13     -35.8191      2.00000
     14     -35.7892      2.00000
     15     -35.7861      2.00000
     16     -35.7861      2.00000
     17     -35.7438      2.00000
     18     -35.7359      2.00000
     19     -35.7189      2.00000
     20     -35.7154      2.00000
     21     -35.7154      2.00000
     22     -35.5826      2.00000
     23     -35.5798      2.00000
     24     -35.5798      2.00000
     25     -35.5518      2.00000
     26     -35.5490      2.00000
     27     -35.5490      2.00000
     28     -35.4800      2.00000
     29     -35.4773      2.00000
     30     -35.4773      2.00000
     31     -18.7374      2.00000
     32     -18.6636      2.00000
     33     -18.6035      2.00000
     34     -18.4306      2.00000
     35     -18.3835      2.00000
     36     -18.3684      2.00000
     37     -18.3297      2.00000
     38     -18.3034      2.00000
     39     -18.2642      2.00000
     40     -18.1580      2.00000
     41     -18.1320      2.00000
     42     -18.0831      2.00000
     43     -18.0689      2.00000
     44     -18.0475      2.00000
     45     -18.0349      2.00000
     46     -18.0137      2.00000
     47     -17.9484      2.00000
     48     -17.8877      2.00000
     49     -17.8129      2.00000
     50     -17.7969      2.00000
     51     -17.7334      2.00000
     52     -17.6334      2.00000
     53     -17.5940      2.00000
     54     -17.5864      2.00000
     55     -17.5829      2.00000
     56     -17.5433      2.00000
     57     -17.5197      2.00000
     58     -17.4853      2.00000
     59     -17.4690      2.00000
     60     -17.4535      2.00000
     61     -17.4513      2.00000
     62     -17.4454      2.00000
     63     -17.4015      2.00000
     64     -17.3149      2.00000
     65     -17.2998      2.00000
     66     -17.2861      2.00000
     67     -17.2744      2.00000
     68     -17.2624      2.00000
     69     -17.2515      2.00000
     70     -17.2249      2.00000
     71     -17.2194      2.00000
     72     -17.1921      2.00000
     73     -17.1782      2.00000
     74     -17.1497      2.00000
     75     -17.1384      2.00000
     76     -17.1101      2.00000
     77     -17.0859      2.00000
     78     -17.0753      2.00000
     79     -17.0702      2.00000
     80     -17.0605      2.00000
     81     -17.0449      2.00000
     82     -17.0363      2.00000
     83     -17.0280      2.00000
     84     -17.0211      2.00000
     85     -17.0151      2.00000
     86     -16.9986      2.00000
     87     -16.9920      2.00000
     88     -16.9875      2.00000
     89     -16.9658      2.00000
     90     -16.9584      2.00000
     91     -16.9534      2.00000
     92     -16.9372      2.00000
     93     -16.9304      2.00000
     94     -16.9255      2.00000
     95     -16.9070      2.00000
     96     -16.8941      2.00000
     97     -16.8820      2.00000
     98     -16.8811      2.00000
     99     -16.8624      2.00000
    100     -16.8547      2.00000
    101     -16.8451      2.00000
    102     -16.8365      2.00000
    103     -16.8338      2.00000
    104     -16.8211      2.00000
    105     -16.8148      2.00000
    106     -16.8053      2.00000
    107     -16.7962      2.00000
    108     -16.7881      2.00000
    109     -16.7838      2.00000
    110     -16.7742      2.00000
    111     -16.7606      2.00000
    112     -16.7519      2.00000
    113     -16.7408      2.00000
    114     -16.7363      2.00000
    115     -16.7273      2.00000
    116     -16.7164      2.00000
    117     -16.7102      2.00000
    118     -16.6939      2.00000
    119     -16.6804      2.00000
    120     -16.6673      2.00000
    121     -16.6615      2.00000
    122     -16.6422      2.00000
    123     -16.6305      2.00000
    124     -16.6254      2.00000
    125     -16.6163      2.00000
    126     -16.6119      2.00000
    127     -16.5978      2.00000
    128     -16.5883      2.00000
    129     -16.5862      2.00000
    130     -16.5740      2.00000
    131     -16.5305      2.00000
    132     -16.5115      2.00000
    133     -16.4807      2.00000
    134     -16.4739      2.00000
    135     -16.4468      2.00000
    136     -16.4392      2.00000
    137     -16.4104      2.00000
    138     -16.3826      2.00000
    139     -15.8446      2.00000
    140     -15.8277      2.00000
    141     -15.7754      2.00000
    142     -15.7231      2.00000
    143     -15.6952      2.00000
    144     -15.6713      2.00000
    145     -15.5429      2.00000
    146     -15.5208      2.00000
    147     -15.5067      2.00000
    148     -15.4676      2.00000
    149     -15.4435      2.00000
    150     -15.4343      2.00000
    151     -15.4195      2.00000
    152     -15.4076      2.00000
    153     -15.3900      2.00000
    154     -15.3587      2.00000
    155     -15.3506      2.00000
    156     -15.3225      2.00000
    157     -15.2887      2.00000
    158     -15.2621      2.00000
    159     -15.2561      2.00000
    160     -15.2463      2.00000
    161     -15.2388      2.00000
    162     -15.2342      2.00000
    163     -15.2255      2.00000
    164     -15.2166      2.00000
    165     -15.2067      2.00000
    166     -15.2015      2.00000
    167     -15.1843      2.00000
    168     -15.1490      2.00000
    169     -15.1449      2.00000
    170     -15.1261      2.00000
    171     -15.1169      2.00000
    172     -15.0932      2.00000
    173     -15.0859      2.00000
    174     -15.0720      2.00000
    175     -15.0475      2.00000
    176     -15.0392      2.00000
    177     -15.0261      2.00000
    178     -15.0166      2.00000
    179     -14.9989      2.00000
    180     -14.9763      2.00000
    181     -14.9596      2.00000
    182     -14.9524      2.00000
    183     -14.9313      2.00000
    184     -14.9244      2.00000
    185     -14.9109      2.00000
    186     -14.8933      2.00000
    187     -14.8913      2.00000
    188     -14.8797      2.00000
    189     -14.8635      2.00000
    190     -14.8288      2.00000
    191     -14.8062      2.00000
    192     -14.7952      2.00000
    193     -14.7691      2.00000
    194     -14.7069      2.00000
    195     -14.6106      2.00000
    196     -14.5643      2.00000
    197     -14.4940      2.00000
    198      -5.5066      2.00000
    199      -5.4151      2.00000
    200      -5.3597      2.00000
    201      -5.1444      2.00000
    202      -5.1209      2.00000
    203      -5.0397      2.00000
    204      -5.0209      2.00000
    205      -5.0088      2.00000
    206      -4.9811      2.00000
    207      -4.9236      2.00000
    208      -4.8406      2.00000
    209      -4.8301      2.00000
    210      -4.7876      2.00000
    211      -4.7403      2.00000
    212      -4.7152      2.00000
    213      -4.7018      2.00000
    214      -4.6411      2.00000
    215      -4.5744      2.00000
    216      -3.6503      2.00000
    217      -3.4634      2.00000
    218      -3.3697      2.00000
    219      -3.3048      2.00000
    220      -3.1983      2.00000
    221      -3.1831      2.00000
    222      -3.1698      2.00000
    223      -3.1409      2.00000
    224      -3.1278      2.00000
    225      -3.0715      2.00000
    226      -3.0483      2.00000
    227      -3.0300      2.00000
    228      -3.0220      2.00000
    229      -3.0025      2.00000
    230      -2.9851      2.00000
    231      -2.9644      2.00000
    232      -2.9495      2.00000
    233      -2.9214      2.00000
    234      -2.8928      2.00000
    235      -2.8393      2.00000
    236      -2.8201      2.00000
    237      -2.8050      2.00000
    238      -2.7841      2.00000
    239      -2.7781      2.00000
    240      -2.7649      2.00000
    241      -2.7500      2.00000
    242      -2.7312      2.00000
    243      -2.7301      2.00000
    244      -2.7170      2.00000
    245      -2.6881      2.00000
    246      -2.6633      2.00000
    247      -2.6337      2.00000
    248      -2.6316      2.00000
    249      -2.6234      2.00000
    250      -2.6047      2.00000
    251      -2.5908      2.00000
    252      -2.5521      2.00000
    253      -2.5346      2.00000
    254      -2.5204      2.00000
    255      -2.4825      2.00000
    256      -2.4663      2.00000
    257      -2.4407      2.00000
    258      -2.4310      2.00000
    259      -2.4108      2.00000
    260      -2.3775      2.00000
    261      -2.3719      2.00000
    262      -2.3637      2.00000
    263      -2.3189      2.00000
    264      -2.3015      2.00000
    265      -2.2579      2.00000
    266      -2.2428      2.00000
    267      -2.2242      2.00000
    268      -2.2140      2.00000
    269      -2.1792      2.00000
    270      -2.1545      2.00000
    271      -2.1198      2.00000
    272      -2.0648      2.00000
    273      -1.9510      2.00000
    274      -1.6494      2.00000
    275      -1.3332      2.00000
    276      -1.2663      2.00000
    277      -1.1911      2.00000
    278      -1.1335      2.00000
    279      -1.1278      2.00000
    280      -1.0590      2.00000
    281      -1.0059      2.00000
    282      -0.9577      2.00000
    283      -0.9109      2.00000
    284      -0.8984      2.00000
    285      -0.8446      2.00000
    286      -0.8367      2.00000
    287      -0.8133      2.00000
    288      -0.8059      2.00000
    289      -0.8025      2.00000
    290      -0.7793      2.00000
    291      -0.7645      2.00000
    292      -0.7351      2.00000
    293      -0.7231      2.00000
    294      -0.7049      2.00000
    295      -0.6889      2.00000
    296      -0.6755      2.00000
    297      -0.6554      2.00000
    298      -0.6277      2.00000
    299      -0.6009      2.00000
    300      -0.5908      2.00000
    301      -0.5813      2.00000
    302      -0.5475      2.00000
    303      -0.5400      2.00000
    304      -0.5227      2.00000
    305      -0.5005      2.00000
    306      -0.4790      2.00000
    307      -0.4386      2.00000
    308      -0.4291      2.00000
    309      -0.4218      2.00000
    310      -0.4146      2.00000
    311      -0.3904      2.00000
    312      -0.3767      2.00000
    313      -0.3644      2.00000
    314      -0.3524      2.00000
    315      -0.3418      2.00000
    316      -0.3280      2.00000
    317      -0.3127      2.00000
    318      -0.2989      2.00000
    319      -0.2881      2.00000
    320      -0.2770      2.00000
    321      -0.2619      2.00000
    322      -0.2480      2.00000
    323      -0.2373      2.00000
    324      -0.2218      2.00000
    325      -0.2034      2.00000
    326      -0.1904      2.00000
    327      -0.1749      2.00000
    328      -0.1648      2.00000
    329      -0.1618      2.00000
    330      -0.1261      2.00000
    331      -0.0981      2.00000
    332      -0.0588      2.00000
    333      -0.0399      2.00000
    334      -0.0363      2.00000
    335      -0.0292      2.00000
    336      -0.0077      2.00000
    337       0.0192      2.00000
    338       0.0272      2.00000
    339       0.0391      2.00000
    340       0.0741      2.00000
    341       0.1052      2.00000
    342       0.1261      2.00000
    343       0.1549      2.00000
    344       0.1665      2.00000
    345       0.1866      2.00000
    346       0.1989      2.00000
    347       0.2176      2.00000
    348       0.2321      2.00000
    349       0.2713      2.00000
    350       0.2977      2.00000
    351       0.3038      2.00000
    352       0.3416      2.00000
    353       0.3663      2.00000
    354       0.3847      2.00000
    355       0.4130      2.00000
    356       0.4371      2.00000
    357       0.4526      2.00000
    358       0.4870      2.00000
    359       0.5090      2.00000
    360       0.5202      2.00000
    361       0.6029      2.00000
    362       0.6089      2.00000
    363       0.6427      2.00000
    364       0.6648      2.00000
    365       0.6798      2.00000
    366       0.7297      2.00000
    367       0.7711      2.00000
    368       0.8353      2.00000
    369       0.8536      2.00000
    370       0.8754      2.00000
    371       0.8874      2.00000
    372       0.9396      2.00000
    373       0.9490      2.00000
    374       0.9622      2.00000
    375       1.0065      2.00000
    376       1.0414      2.00000
    377       1.0564      2.00000
    378       1.0674      2.00000
    379       1.0797      2.00000
    380       1.1228      2.00000
    381       1.1347      2.00000
    382       1.1489      2.00000
    383       1.1851      2.00000
    384       1.1879      2.00000
    385       1.2052      2.00000
    386       1.2178      2.00000
    387       1.2246      2.00000
    388       1.2373      2.00000
    389       1.2464      2.00000
    390       1.2768      2.00000
    391       1.2810      2.00000
    392       1.3034      2.00000
    393       1.3242      2.00000
    394       1.3448      2.00000
    395       1.3520      2.00000
    396       1.3557      2.00000
    397       1.3727      2.00000
    398       1.3885      2.00000
    399       1.4009      2.00000
    400       1.4224      2.00000
    401       1.4325      2.00000
    402       1.4386      2.00000
    403       1.4596      2.00000
    404       1.4678      2.00000
    405       1.4763      2.00000
    406       1.4921      2.00000
    407       1.5170      2.00000
    408       1.5324      2.00000
    409       1.5561      2.00000
    410       1.5690      2.00000
    411       1.5801      2.00000
    412       1.5814      2.00000
    413       1.6053      2.00000
    414       1.6234      2.00000
    415       1.6527      2.00000
    416       1.6712      2.00000
    417       1.6810      2.00000
    418       1.7017      2.00000
    419       1.7233      2.00000
    420       1.7430      2.00000
    421       1.7589      2.00000
    422       1.7796      2.00000
    423       1.7985      2.00000
    424       1.8408      2.00000
    425       1.8942      2.00000
    426       1.9246      2.00000
    427       1.9547      2.00000
    428       2.0063      2.00000
    429       6.2809      0.00000
    430       7.7084      0.00000
    431       7.8600      0.00000
    432       7.8968      0.00000
    433       7.9139      0.00000
    434       8.0492      0.00000
    435       8.1492      0.00000
    436       8.2331      0.00000
    437       8.2694      0.00000
    438       8.3165      0.00000
    439       8.3819      0.00000
    440       8.4034      0.00000
    441       8.4938      0.00000
    442       8.5001      0.00000
    443       8.5195      0.00000
    444       8.5691      0.00000
    445       8.6023      0.00000
    446       8.6251      0.00000
    447       8.6408      0.00000
    448       8.6487      0.00000
    449       8.6765      0.00000
    450       8.6911      0.00000
    451       8.7342      0.00000
    452       8.7878      0.00000
    453       8.7933      0.00000
    454       8.8196      0.00000
    455       8.8416      0.00000
    456       8.8619      0.00000
    457       8.8726      0.00000
    458       8.8926      0.00000
    459       8.9028      0.00000
    460       8.9255      0.00000
    461       8.9435      0.00000
    462       8.9556      0.00000
    463       8.9891      0.00000
    464       9.0124      0.00000
    465       9.0250      0.00000
    466       9.0417      0.00000
    467       9.0682      0.00000
    468       9.0921      0.00000
    469       9.1104      0.00000
    470       9.1168      0.00000
    471       9.1361      0.00000
    472       9.1547      0.00000
    473       9.1676      0.00000
    474       9.1791      0.00000
    475       9.2045      0.00000
    476       9.2257      0.00000
    477       9.2276      0.00000
    478       9.2429      0.00000
    479       9.2584      0.00000
    480       9.2896      0.00000
    481       9.2941      0.00000
    482       9.3068      0.00000
    483       9.3142      0.00000
    484       9.3275      0.00000
    485       9.3546      0.00000
    486       9.3593      0.00000
    487       9.3763      0.00000
    488       9.3830      0.00000
    489       9.4057      0.00000
    490       9.4180      0.00000
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    492       9.4441      0.00000
    493       9.4732      0.00000
    494       9.4919      0.00000
    495       9.5033      0.00000
    496       9.5115      0.00000
    497       9.5193      0.00000
    498       9.5334      0.00000
    499       9.5381      0.00000
    500       9.5636      0.00000
    501       9.5679      0.00000
    502       9.5776      0.00000
    503       9.5872      0.00000
    504       9.6073      0.00000
    505       9.6197      0.00000
    506       9.6295      0.00000
    507       9.6486      0.00000
    508       9.6542      0.00000
    509       9.6644      0.00000
    510       9.6858      0.00000
    511       9.6878      0.00000
    512       9.7105      0.00000
    513       9.7160      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
 12.339 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.319  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.518   0.026   0.020  10.240  -0.035  -0.027
 -0.065   0.083   0.026  -8.596  -0.053  -0.035  10.345   0.070
 -0.043   0.054   0.020  -0.053  -8.549  -0.027   0.070  10.281
 -0.029   0.037  10.240  -0.035  -0.027 -12.159   0.047   0.036
  0.082  -0.105  -0.035  10.345   0.070   0.047 -12.299  -0.095
  0.054  -0.069  -0.027   0.070  10.281   0.036  -0.095 -12.213
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.087   0.248   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.153  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.248   0.232  -0.037   2.379   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16644.06928-16644.09033-15274.62740    -0.00788     0.00048    -0.00020
  Hartree  5675.15132  5675.13991  6411.50949    -0.00306    -0.00022    -0.00023
  E(xc)   -4017.01009 -4017.01025 -4012.14042    -0.00012    -0.00000    -0.00000
  Local   -2161.35721 -2161.32797 -4206.85723     0.00793    -0.00017     0.00055
  n-local -2152.61223 -2152.61212 -2169.09532     0.00121     0.00008     0.00004
  augment  1156.32731  1156.32941  1158.76485     0.00078    -0.00000    -0.00000
  Kinetic 14972.77194 14972.77124 14923.01452    -0.00025    -0.00008    -0.00010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.81843   -50.82031   -49.45172    -0.00139     0.00010     0.00004
  in kB     -49.69397   -49.69581   -48.35750    -0.00135     0.00010     0.00004
  external pressure =      -49.25 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 0.457E+01 0.107E+03   -.111E+03 0.491E+01 -.134E+03   0.175E+02 -.949E+01 0.267E+02   0.847E-04 0.562E-04 0.125E-03
   0.966E+02 0.100E+02 0.733E+02   -.115E+03 -.122E+01 -.101E+03   0.182E+02 -.882E+01 0.276E+02   0.614E-04 -.183E-05 0.407E-03
   0.131E+03 0.157E+02 0.127E+03   -.148E+03 -.524E+01 -.152E+03   0.172E+02 -.105E+02 0.255E+02   0.585E-03 -.116E-04 -.117E-02
   -.870E+02 0.242E+01 -.124E+03   0.103E+03 -.135E+02 0.150E+03   -.159E+02 0.111E+02 -.266E+02   0.931E-05 0.191E-03 0.198E-04
   -.151E+03 -.102E+02 -.744E+02   0.169E+03 0.544E+00 0.102E+03   -.179E+02 0.967E+01 -.278E+02   0.587E-04 -.234E-03 -.456E-03
   -.872E+02 -.157E+01 -.906E+02   0.104E+03 -.888E+01 0.118E+03   -.166E+02 0.105E+02 -.276E+02   -.517E-05 -.128E-03 0.507E-03
   -.507E+02 0.787E+02 0.107E+03   0.512E+02 -.985E+02 -.134E+03   -.519E+00 0.199E+02 0.267E+02   -.902E-04 0.450E-04 0.125E-03
   -.570E+02 0.786E+02 0.733E+02   0.585E+02 -.988E+02 -.101E+03   -.145E+01 0.202E+02 0.276E+02   -.299E-04 0.546E-04 0.408E-03
   -.790E+02 0.105E+03 0.127E+03   0.785E+02 -.125E+03 -.152E+03   0.535E+00 0.201E+02 0.255E+02   -.282E-03 0.513E-03 -.117E-02
   0.414E+02 -.766E+02 -.124E+03   -.397E+02 0.959E+02 0.150E+03   -.171E+01 -.193E+02 -.266E+02   -.171E-03 -.870E-04 0.207E-04
   0.845E+02 -.126E+03 -.744E+02   -.850E+02 0.146E+03 0.102E+03   0.584E+00 -.203E+02 -.278E+02   0.175E-03 0.168E-03 -.457E-03
   0.450E+02 -.748E+02 -.906E+02   -.442E+02 0.944E+02 0.118E+03   -.753E+00 -.196E+02 -.276E+02   0.113E-03 0.595E-04 0.506E-03
   -.428E+02 -.832E+02 0.107E+03   0.597E+02 0.936E+02 -.134E+03   -.170E+02 -.104E+02 0.267E+02   0.525E-05 -.101E-03 0.126E-03
   -.396E+02 -.887E+02 0.733E+02   0.563E+02 0.100E+03 -.101E+03   -.167E+02 -.113E+02 0.276E+02   -.316E-04 -.533E-04 0.408E-03
   -.517E+02 -.121E+03 0.127E+03   0.694E+02 0.131E+03 -.152E+03   -.177E+02 -.960E+01 0.255E+02   -.303E-03 -.502E-03 -.117E-02
   0.456E+02 0.742E+02 -.124E+03   -.632E+02 -.824E+02 0.150E+03   0.176E+02 0.818E+01 -.266E+02   0.161E-03 -.104E-03 0.203E-04
   0.668E+02 0.136E+03 -.744E+02   -.841E+02 -.147E+03 0.102E+03   0.173E+02 0.107E+02 -.278E+02   -.233E-03 0.676E-04 -.456E-03
   0.423E+02 0.763E+02 -.906E+02   -.596E+02 -.855E+02 0.118E+03   0.174E+02 0.915E+01 -.276E+02   -.107E-03 0.689E-04 0.505E-03
   -.936E+02 -.573E+01 0.914E+02   0.111E+03 -.341E+01 -.119E+03   -.179E+02 0.913E+01 0.271E+02   -.762E-04 -.175E-03 -.698E-03
   -.148E+03 -.103E+02 0.632E+02   0.166E+03 0.158E+01 -.905E+02   -.188E+02 0.867E+01 0.273E+02   -.213E-03 -.289E-03 0.511E-03
   -.928E+02 -.143E+01 0.127E+03   0.110E+03 -.837E+01 -.153E+03   -.171E+02 0.981E+01 0.263E+02   0.154E-03 0.174E-03 -.143E-03
   0.872E+02 0.469E+00 -.107E+03   -.104E+03 0.103E+02 0.134E+03   0.163E+02 -.108E+02 -.271E+02   0.715E-04 -.221E-04 -.246E-03
   0.116E+03 0.935E+01 -.128E+03   -.132E+03 0.215E+01 0.154E+03   0.161E+02 -.115E+02 -.261E+02   0.683E-03 0.162E-05 0.113E-02
   0.919E+02 0.698E+01 -.709E+02   -.109E+03 0.308E+01 0.990E+02   0.171E+02 -.101E+02 -.281E+02   -.544E-04 -.306E-04 -.159E-03
   0.518E+02 -.782E+02 0.914E+02   -.528E+02 0.982E+02 -.119E+03   0.102E+01 -.200E+02 0.271E+02   0.189E-03 0.214E-04 -.697E-03
   0.827E+02 -.123E+03 0.632E+02   -.846E+02 0.143E+03 -.905E+02   0.188E+01 -.206E+02 0.273E+02   0.357E-03 -.405E-04 0.512E-03
   0.476E+02 -.797E+02 0.127E+03   -.477E+02 0.994E+02 -.153E+03   0.646E-01 -.197E+02 0.263E+02   -.228E-03 0.454E-04 -.145E-03
   -.440E+02 0.753E+02 -.107E+03   0.429E+02 -.948E+02 0.134E+03   0.119E+01 0.195E+02 -.271E+02   -.161E-04 0.725E-04 -.247E-03
   -.659E+02 0.955E+02 -.128E+03   0.640E+02 -.115E+03 0.154E+03   0.192E+01 0.197E+02 -.261E+02   -.344E-03 0.591E-03 0.112E-02
   -.520E+02 0.761E+02 -.709E+02   0.518E+02 -.959E+02 0.989E+02   0.170E+00 0.199E+02 -.281E+02   0.542E-04 -.316E-04 -.159E-03
   0.419E+02 0.840E+02 0.914E+02   -.587E+02 -.948E+02 -.119E+03   0.168E+02 0.109E+02 0.271E+02   -.112E-03 0.153E-03 -.697E-03
   0.649E+02 0.133E+03 0.632E+02   -.818E+02 -.145E+03 -.905E+02   0.169E+02 0.119E+02 0.273E+02   -.142E-03 0.331E-03 0.512E-03
   0.452E+02 0.811E+02 0.127E+03   -.622E+02 -.910E+02 -.153E+03   0.171E+02 0.992E+01 0.263E+02   0.747E-04 -.219E-03 -.144E-03
   -.432E+02 -.758E+02 -.107E+03   0.607E+02 0.845E+02 0.134E+03   -.175E+02 -.871E+01 -.271E+02   -.550E-04 -.507E-04 -.246E-03
   -.497E+02 -.105E+03 -.128E+03   0.678E+02 0.113E+03 0.154E+03   -.180E+02 -.818E+01 -.261E+02   -.340E-03 -.592E-03 0.112E-02
   -.399E+02 -.831E+02 -.709E+02   0.572E+02 0.928E+02 0.989E+02   -.173E+02 -.978E+01 -.281E+02   0.371E-06 0.611E-04 -.160E-03
   -.636E+02 -.245E+02 0.908E+00   0.894E+02 0.437E+02 -.856E+00   -.257E+02 -.192E+02 -.516E-01   -.263E-03 -.177E-03 -.213E-04
   -.672E+02 -.217E+02 -.331E+02   0.931E+02 0.406E+02 0.332E+02   -.260E+02 -.189E+02 -.301E-01   -.180E-03 0.392E-03 0.127E-02
   -.679E+02 -.182E+02 0.336E+02   0.939E+02 0.369E+02 -.336E+02   -.260E+02 -.187E+02 -.253E-01   -.452E-04 0.406E-03 -.120E-02
   0.636E+02 0.238E+02 -.155E+02   -.893E+02 -.429E+02 0.155E+02   0.258E+02 0.191E+02 -.181E-01   -.173E-03 -.131E-03 -.284E-03
   0.541E+02 0.174E+02 -.277E+01   -.780E+02 -.392E+02 0.288E+01   0.238E+02 0.218E+02 -.110E+00   -.322E-03 0.444E-03 0.644E-04
   0.628E+02 0.228E+02 0.168E+02   -.885E+02 -.419E+02 -.166E+02   0.257E+02 0.191E+02 -.215E+00   -.121E-03 0.531E-04 0.259E-03
   0.530E+02 -.429E+02 0.909E+00   -.825E+02 0.556E+02 -.856E+00   0.295E+02 -.127E+02 -.516E-01   0.287E-03 -.139E-03 -.208E-04
   0.524E+02 -.473E+02 -.331E+02   -.817E+02 0.603E+02 0.332E+02   0.293E+02 -.131E+02 -.299E-01   -.249E-03 -.353E-03 0.128E-02
   0.497E+02 -.497E+02 0.336E+02   -.789E+02 0.628E+02 -.336E+02   0.292E+02 -.132E+02 -.253E-01   -.330E-03 -.244E-03 -.120E-02
   -.524E+02 0.431E+02 -.155E+02   0.818E+02 -.559E+02 0.155E+02   -.295E+02 0.128E+02 -.181E-01   0.199E-03 -.837E-04 -.284E-03
   -.421E+02 0.382E+02 -.277E+01   0.730E+02 -.479E+02 0.288E+01   -.308E+02 0.971E+01 -.110E+00   -.225E-03 -.503E-03 0.639E-04
   -.512E+02 0.430E+02 0.168E+02   0.806E+02 -.557E+02 -.166E+02   -.294E+02 0.127E+02 -.215E+00   0.120E-04 -.130E-03 0.260E-03
   0.106E+02 0.673E+02 0.908E+00   -.687E+01 -.992E+02 -.856E+00   -.376E+01 0.319E+02 -.515E-01   -.221E-04 0.317E-03 -.211E-04
   0.148E+02 0.690E+02 -.331E+02   -.114E+02 -.101E+03 0.332E+02   -.336E+01 0.319E+02 -.300E-01   0.430E-03 -.406E-04 0.128E-02
   0.181E+02 0.679E+02 0.336E+02   -.150E+02 -.997E+02 -.336E+02   -.315E+01 0.319E+02 -.253E-01   0.375E-03 -.165E-03 -.121E-02
   -.111E+02 -.670E+02 -.155E+02   0.747E+01 0.988E+02 0.155E+02   0.369E+01 -.319E+02 -.181E-01   -.273E-04 0.214E-03 -.284E-03
   -.120E+02 -.556E+02 -.277E+01   0.501E+01 0.871E+02 0.288E+01   0.699E+01 -.315E+02 -.110E+00   0.545E-03 0.567E-04 0.645E-04
   -.116E+02 -.658E+02 0.168E+02   0.794E+01 0.976E+02 -.166E+02   0.371E+01 -.318E+02 -.215E+00   0.107E-03 0.781E-04 0.259E-03
   -.859E+02 0.133E+02 0.356E+01   0.114E+03 0.154E+01 -.425E+01   -.284E+02 -.149E+02 0.689E+00   0.154E-03 0.296E-03 -.112E-03
   -.877E+02 0.176E+02 -.231E+02   0.116E+03 -.285E+01 0.218E+02   -.285E+02 -.148E+02 0.136E+01   0.421E-03 0.720E-04 0.370E-03
   -.898E+02 0.200E+02 0.281E+02   0.119E+03 -.531E+01 -.281E+02   -.288E+02 -.147E+02 0.275E-01   0.335E-03 0.189E-03 -.361E-03
   0.861E+02 -.129E+02 -.129E+02   -.115E+03 -.195E+01 0.120E+02   0.285E+02 0.148E+02 0.860E+00   -.185E-04 0.988E-04 -.752E-03
   0.703E+02 0.775E+01 -.146E+01   -.962E+02 -.240E+02 0.962E+00   0.259E+02 0.163E+02 0.513E+00   -.231E-03 0.292E-03 0.238E-03
   0.855E+02 -.119E+02 0.208E+02   -.114E+03 -.299E+01 -.214E+02   0.284E+02 0.148E+02 0.543E+00   -.136E-04 -.139E-03 0.483E-03
   0.314E+02 -.810E+02 0.356E+01   -.585E+02 0.982E+02 -.425E+01   0.271E+02 -.172E+02 0.689E+00   -.331E-03 -.165E-04 -.111E-03
   0.286E+02 -.848E+02 -.231E+02   -.556E+02 0.102E+03 0.218E+02   0.271E+02 -.173E+02 0.136E+01   -.271E-03 0.327E-03 0.369E-03
   0.276E+02 -.878E+02 0.281E+02   -.547E+02 0.105E+03 -.281E+02   0.272E+02 -.176E+02 0.274E-01   -.329E-03 0.195E-03 -.361E-03
   -.319E+02 0.810E+02 -.129E+02   0.590E+02 -.983E+02 0.120E+02   -.271E+02 0.173E+02 0.860E+00   -.772E-04 -.651E-04 -.753E-03
   -.419E+02 0.570E+02 -.146E+01   0.689E+02 -.713E+02 0.962E+00   -.270E+02 0.143E+02 0.513E+00   -.136E-03 -.345E-03 0.238E-03
   -.325E+02 0.800E+02 0.208E+02   0.596E+02 -.972E+02 -.214E+02   -.271E+02 0.172E+02 0.543E+00   0.124E-03 0.576E-04 0.483E-03
   0.545E+02 0.677E+02 0.356E+01   -.558E+02 -.997E+02 -.425E+01   0.134E+01 0.320E+02 0.689E+00   0.180E-03 -.280E-03 -.112E-03
   0.591E+02 0.671E+02 -.231E+02   -.606E+02 -.992E+02 0.218E+02   0.143E+01 0.321E+02 0.136E+01   -.148E-03 -.399E-03 0.369E-03
   0.623E+02 0.678E+02 0.281E+02   -.639E+02 -.100E+03 -.281E+02   0.162E+01 0.323E+02 0.274E-01   -.440E-05 -.385E-03 -.360E-03
   -.542E+02 -.681E+02 -.129E+02   0.556E+02 0.100E+03 0.120E+02   -.142E+01 -.321E+02 0.860E+00   0.948E-04 -.355E-04 -.753E-03
   -.284E+02 -.648E+02 -.147E+01   0.273E+02 0.953E+02 0.962E+00   0.114E+01 -.305E+02 0.513E+00   0.368E-03 0.567E-04 0.238E-03
   -.530E+02 -.681E+02 0.208E+02   0.544E+02 0.100E+03 -.214E+02   -.137E+01 -.320E+02 0.543E+00   -.113E-03 0.792E-04 0.483E-03
   -.299E-03 -.489E-03 0.297E+02   0.217E-03 0.542E-03 -.626E+02   0.899E-04 -.558E-04 0.329E+02   -.643E-06 0.233E-06 -.145E-03
   0.329E-03 -.551E-04 0.104E+03   -.349E-03 0.726E-04 -.137E+03   0.185E-04 -.188E-04 0.328E+02   -.898E-06 0.833E-06 0.647E-03
   0.258E-03 0.505E-03 0.953E+01   -.249E-03 -.559E-03 -.425E+02   -.942E-05 0.547E-04 0.330E+02   0.380E-06 -.269E-06 0.899E-04
   -.282E-04 -.386E-03 -.408E+02   -.485E-04 0.362E-03 0.743E+01   0.809E-04 0.221E-04 0.334E+02   0.744E-07 -.811E-06 0.556E-03
   0.345E-03 0.403E-03 0.482E+02   -.339E-03 -.424E-03 -.809E+02   -.104E-04 0.242E-04 0.327E+02   -.290E-06 0.529E-06 -.287E-03
   0.108E+03 0.474E+02 0.551E+01   -.106E+03 -.482E+02 -.544E+01   -.198E+01 0.781E+00 -.750E-01   0.168E-04 0.396E-03 -.171E-03
   0.116E+03 0.593E+02 -.771E+02   -.115E+03 -.600E+02 0.763E+02   -.185E+01 0.725E+00 0.704E+00   -.264E-04 0.961E-04 0.156E-02
   0.126E+03 0.662E+02 0.964E+02   -.124E+03 -.671E+02 -.955E+02   -.177E+01 0.967E+00 -.904E+00   0.229E-04 0.483E-04 -.146E-02
   -.108E+03 -.480E+02 -.299E+02   0.106E+03 0.488E+02 0.295E+02   0.200E+01 -.758E+00 0.368E+00   -.135E-03 -.107E-03 -.401E-03
   -.145E+03 -.184E+03 -.119E+02   0.142E+03 0.181E+03 0.119E+02   0.302E+01 0.227E+01 0.690E-02   -.378E-03 -.755E-03 0.155E-03
   -.107E+03 -.476E+02 0.409E+02   0.105E+03 0.483E+02 -.404E+02   0.201E+01 -.769E+00 -.511E+00   0.469E-04 0.551E-04 0.201E-03
   -.949E+02 0.697E+02 0.551E+01   0.946E+02 -.676E+02 -.543E+01   0.312E+00 -.210E+01 -.750E-01   -.350E-03 -.183E-03 -.171E-03
   -.110E+03 0.712E+02 -.771E+02   0.109E+03 -.692E+02 0.763E+02   0.298E+00 -.197E+01 0.704E+00   -.718E-04 -.683E-04 0.155E-02
   -.120E+03 0.756E+02 0.964E+02   0.120E+03 -.736E+02 -.955E+02   0.479E-01 -.202E+01 -.904E+00   -.508E-04 0.384E-06 -.146E-02
   0.955E+02 -.693E+02 -.299E+02   -.951E+02 0.672E+02 0.295E+02   -.343E+00 0.211E+01 0.368E+00   0.160E-03 -.644E-04 -.401E-03
   0.231E+03 -.335E+02 -.119E+02   -.228E+03 0.320E+02 0.119E+02   -.347E+01 0.149E+01 0.689E-02   0.845E-03 0.498E-04 0.155E-03
   0.949E+02 -.693E+02 0.409E+02   -.946E+02 0.672E+02 -.404E+02   -.341E+00 0.213E+01 -.511E+00   -.721E-04 0.138E-04 0.202E-03
   -.129E+02 -.117E+03 0.551E+01   0.112E+02 0.116E+03 -.543E+01   0.166E+01 0.132E+01 -.750E-01   0.333E-03 -.213E-03 -.170E-03
   -.686E+01 -.130E+03 -.771E+02   0.530E+01 0.129E+03 0.763E+02   0.155E+01 0.124E+01 0.704E+00   0.967E-04 -.254E-04 0.155E-02
   -.546E+01 -.142E+03 0.964E+02   0.373E+01 0.141E+03 -.955E+02   0.172E+01 0.105E+01 -.904E+00   0.296E-04 -.446E-04 -.146E-02
   0.123E+02 0.117E+03 -.299E+02   -.106E+02 -.116E+03 0.295E+02   -.166E+01 -.135E+01 0.368E+00   -.244E-04 0.171E-03 -.402E-03
   -.867E+02 0.217E+03 -.119E+02   0.863E+02 -.213E+03 0.119E+02   0.450E+00 -.375E+01 0.692E-02   -.465E-03 0.706E-03 0.158E-03
   0.126E+02 0.117E+03 0.409E+02   -.109E+02 -.116E+03 -.404E+02   -.167E+01 -.136E+01 -.511E+00   0.244E-04 -.679E-04 0.200E-03
   0.351E-03 0.712E-03 -.110E+03   -.342E-03 -.702E-03 0.110E+03   -.628E-05 -.155E-04 0.609E+00   -.138E-05 0.202E-06 0.471E-03
   -.118E-03 -.618E-03 0.720E+01   0.140E-03 0.602E-03 -.594E+01   -.160E-04 0.179E-04 -.126E+01   -.184E-06 0.248E-06 -.204E-02
   0.929E-03 0.828E-03 -.329E+02   -.911E-03 -.807E-03 0.332E+02   -.159E-04 -.174E-04 -.368E+00   0.142E-05 -.107E-05 0.904E-03
   -.103E-02 0.708E-04 0.231E+01   0.998E-03 -.544E-04 -.324E+01   0.363E-04 -.180E-04 0.907E+00   -.231E-05 0.135E-05 0.245E-03
   -.847E-03 -.591E-03 0.993E+02   0.816E-03 0.582E-03 -.982E+02   0.279E-04 0.110E-04 -.112E+01   0.548E-06 0.189E-06 -.224E-02
   -.151E-02 0.209E-03 0.708E+02   0.148E-02 -.215E-03 -.707E+02   0.309E-04 -.633E-05 -.124E+00   -.348E-06 0.365E-06 0.567E-03
   -.367E-03 -.683E-03 -.713E+02   0.346E-03 0.661E-03 0.711E+02   0.166E-04 0.158E-04 0.170E+00   -.130E-05 0.415E-06 -.920E-03
   -.355E-04 -.496E-03 -.105E+03   0.443E-04 0.456E-03 0.104E+03   -.249E-05 0.350E-04 0.102E+01   -.856E-06 -.306E-06 0.254E-02
   -.117E-02 0.257E-03 0.135E+01   0.114E-02 -.240E-03 -.393E+00   0.281E-04 -.191E-04 -.955E+00   -.229E-06 0.134E-05 -.449E-03
   0.158E-02 -.174E-04 0.345E+02   -.156E-02 -.176E-05 -.349E+02   -.189E-04 0.214E-04 0.416E+00   0.227E-06 -.157E-06 -.116E-02
   0.357E-03 -.857E-03 -.106E+02   -.338E-03 0.811E-03 0.944E+01   -.158E-04 0.404E-04 0.110E+01   -.614E-06 0.138E-05 0.229E-02
   0.666E-03 -.124E-03 0.110E+03   -.637E-03 0.126E-03 -.109E+03   -.241E-04 0.529E-05 -.567E+00   0.576E-07 -.173E-05 -.580E-03
   0.957E+01 0.419E+02 0.171E+01   -.106E+02 -.411E+02 -.157E+01   0.990E+00 -.736E+00 -.138E+00   0.724E-04 -.207E-03 -.490E-04
   0.146E+02 0.459E+02 -.235E+02   -.156E+02 -.451E+02 0.233E+02   0.101E+01 -.827E+00 0.153E+00   -.361E-04 -.124E-03 0.886E-03
   0.161E+02 0.478E+02 0.260E+02   -.170E+02 -.469E+02 -.255E+02   0.934E+00 -.940E+00 -.499E+00   -.428E-04 -.443E-04 -.815E-03
   -.933E+01 -.417E+02 -.123E+02   0.103E+02 0.409E+02 0.122E+02   -.101E+01 0.806E+00 0.113E+00   -.667E-04 -.420E-04 -.271E-03
   -.386E+02 -.285E+02 -.224E+01   0.407E+02 0.280E+02 0.245E+01   -.216E+01 0.478E+00 -.202E+00   -.323E-03 0.168E-03 0.827E-04
   -.958E+01 -.413E+02 0.165E+02   0.106E+02 0.405E+02 -.162E+02   -.103E+01 0.843E+00 -.368E+00   0.188E-04 -.291E-04 0.224E-03
   -.411E+02 -.127E+02 0.171E+01   0.409E+02 0.114E+02 -.157E+01   0.143E+00 0.123E+01 -.138E+00   0.143E-03 0.166E-03 -.489E-04
   -.471E+02 -.103E+02 -.235E+02   0.468E+02 0.905E+01 0.233E+02   0.214E+00 0.128E+01 0.153E+00   0.125E-03 0.309E-04 0.886E-03
   -.494E+02 -.994E+01 0.260E+02   0.491E+02 0.868E+01 -.255E+02   0.347E+00 0.128E+01 -.499E+00   0.606E-04 -.152E-04 -.815E-03
   0.408E+02 0.128E+02 -.123E+02   -.406E+02 -.115E+02 0.122E+02   -.194E+00 -.128E+01 0.113E+00   0.696E-04 -.363E-04 -.271E-03
   0.439E+02 -.192E+02 -.224E+01   -.446E+02 0.213E+02 0.245E+01   0.663E+00 -.211E+01 -.202E+00   0.156E-04 -.364E-03 0.826E-04
   0.406E+02 0.124E+02 0.165E+02   -.404E+02 -.111E+02 -.162E+02   -.214E+00 -.131E+01 -.368E+00   0.163E-04 0.296E-04 0.224E-03
   0.315E+02 -.292E+02 0.171E+01   -.303E+02 0.297E+02 -.157E+01   -.113E+01 -.489E+00 -.138E+00   -.217E-03 0.416E-04 -.490E-04
   0.325E+02 -.356E+02 -.235E+02   -.313E+02 0.360E+02 0.233E+02   -.122E+01 -.457E+00 0.153E+00   -.890E-04 0.930E-04 0.886E-03
   0.333E+02 -.379E+02 0.260E+02   -.321E+02 0.382E+02 -.255E+02   -.128E+01 -.339E+00 -.499E+00   -.167E-04 0.587E-04 -.814E-03
   -.315E+02 0.289E+02 -.123E+02   0.303E+02 -.294E+02 0.122E+02   0.120E+01 0.469E+00 0.114E+00   -.299E-05 0.785E-04 -.271E-03
   -.538E+01 0.476E+02 -.224E+01   0.385E+01 -.493E+02 0.245E+01   0.149E+01 0.163E+01 -.202E+00   0.308E-03 0.195E-03 0.825E-04
   -.310E+02 0.290E+02 0.165E+02   0.298E+02 -.294E+02 -.162E+02   0.125E+01 0.472E+00 -.368E+00   -.343E-04 -.148E-05 0.224E-03
   -.771E-06 0.265E-04 -.786E+02   -.825E-05 -.228E-04 0.865E+02   0.670E-05 -.420E-05 -.787E+01   0.115E-06 -.719E-07 0.338E-06
   -.107E-04 -.130E-03 -.953E+02   0.230E-04 0.143E-03 0.103E+03   -.136E-04 -.121E-04 -.787E+01   -.133E-07 -.199E-06 0.118E-03
   -.241E-05 0.825E-04 -.732E+02   -.177E-05 -.876E-04 0.810E+02   0.387E-05 0.466E-05 -.784E+01   -.473E-07 0.345E-07 0.393E-04
   -.949E-04 -.457E-04 -.761E+02   0.111E-03 0.419E-04 0.839E+02   -.178E-04 0.328E-05 -.786E+01   -.509E-07 0.492E-07 -.591E-04
   0.177E-04 -.274E-05 -.663E+02   -.661E-05 0.465E-06 0.742E+02   -.114E-04 0.242E-05 -.788E+01   -.115E-06 0.127E-06 -.659E-04
 -----------------------------------------------------------------------------------------------
   -.451E-03 -.310E-03 -.123E+03   0.328E-12 -.199E-12 -.853E-13   0.471E-03 0.357E-03 0.123E+03   0.112E-05 0.435E-05 -.341E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83992      0.68372      0.42375         0.007586     -0.013554      0.003091
      2.83330      0.66255      7.35279        -0.002873     -0.014163      0.025122
      2.90905      0.71935     14.23111        -0.009614     -0.022117     -0.015633
      1.86149      7.53050      6.38441         0.010665      0.013896      0.004661
      2.09541      7.59592     13.27074        -0.007294     -0.012036     -0.042209
      1.88178      7.55263     20.19780        -0.012151      0.000023      0.003847
      7.54009      2.11758      0.42375         0.007929      0.013404      0.003141
      7.56174      2.12243      7.35280         0.013700      0.004576      0.025089
      7.47466      2.15963     14.23111         0.023945      0.002714     -0.015680
     -2.67627      6.11926      6.38442        -0.017361      0.002260      0.004619
     -2.84989      6.28914     13.27074         0.014063     -0.000279     -0.042216
     -2.70558      6.12576     20.19780         0.006098     -0.010596      0.003800
      3.94824      5.47111      0.42375        -0.015532      0.000195      0.003083
      3.93321      5.48744      7.35280        -0.010818      0.009586      0.025112
      3.94453      5.39343     14.23111        -0.014326      0.019399     -0.015680
      0.81478      2.89506      6.38441         0.006729     -0.016169      0.004610
      0.75447      2.65977     13.27074        -0.006780      0.012324     -0.042216
      0.82381      2.86643     20.19780         0.006079      0.010552      0.003867
      1.94658      7.59820      3.88522        -0.013855     -0.003658     -0.004623
      2.13924      7.63150     10.80712        -0.020619     -0.016253      0.039921
      1.93003      7.57911     17.69650         0.003526      0.014843     -0.002592
      2.90518      0.72828      2.92584         0.004974     -0.018457     -0.006957
      2.96458      0.75364      9.85744        -0.019148     -0.012299      0.020544
      2.90653      0.70357     16.73720         0.016205     -0.017651     -0.027572
     -2.77746      6.15911      3.88523         0.010098     -0.010198     -0.004592
     -2.90262      6.30930     10.80712         0.024383     -0.009703      0.039917
     -2.75265      6.15431     17.69650        -0.014607     -0.004406     -0.002554
      7.46886      2.15182      2.92584         0.013483      0.013581     -0.007017
      7.41720      2.19058      9.85744         0.020202     -0.010415      0.020548
      7.48958      2.16534     16.73720         0.007192      0.022887     -0.027594
      0.83086      2.78751      3.88523         0.003746      0.013811     -0.004657
      0.76338      2.60402     10.80712        -0.003766      0.025984      0.039938
      0.82261      2.81140     17.69650         0.011065     -0.010482     -0.002626
      3.95419      5.39232      2.92584        -0.018512      0.004876     -0.007046
      3.94646      5.32819      9.85744        -0.001029      0.022742      0.020630
      3.93212      5.40349     16.73720        -0.023375     -0.005196     -0.027541
     -0.84661      4.02770      1.67183         0.012263      0.004604      0.000787
     -0.84541      4.03279      8.61581        -0.023989      0.005452     -0.001023
     -0.84884      4.03885     15.46053        -0.035150     -0.007697      0.002321
      5.62039      4.24816      5.13977         0.019103      0.021023      0.000109
      5.58773      4.30391     12.04079        -0.041009     -0.033116     -0.005079
      5.62010      4.24712     18.94074         0.016339      0.020822      0.000884
      1.71129      5.52537      1.67183        -0.010237      0.008366      0.000777
      1.70628      5.52386      8.61580         0.007272     -0.023478     -0.000997
      1.70275      5.51786     15.46053         0.024213     -0.026566      0.002327
      3.06295      2.74334      5.13977        -0.027755      0.006023      0.000108
      3.03100      2.68716     12.04079         0.049180     -0.018964     -0.005075
      3.06399      2.74360     18.94074        -0.026111      0.003689      0.000887
     -0.86469      6.99175      1.67183        -0.002149     -0.013005      0.000801
     -0.86088      6.98816      8.61580         0.016690      0.018091     -0.001011
     -0.85392      6.98810     15.46053         0.010909      0.034256      0.002312
      5.64489      1.28092      5.13977         0.008653     -0.027029      0.000113
      5.70951      1.28134     12.04078        -0.008146      0.052044     -0.005075
      5.64415      1.28170     18.94075         0.009876     -0.024540      0.000876
      5.02648      1.03061      1.62964        -0.006271     -0.013961     -0.003454
      5.04706      1.02209      8.52433        -0.030790     -0.013559     -0.028367
      5.05876      1.02077     15.47244        -0.025582     -0.002775      0.031117
     -0.25069      7.24338      5.08278        -0.000689      0.004943     -0.027676
     -0.06768      7.22058     12.00742         0.008856      0.017470      0.010701
     -0.24860      7.24286     18.90782         0.002324      0.001090      0.018438
      6.14639      3.83775      1.62964         0.015066      0.001666     -0.003480
      6.14348      3.85983      8.52432         0.026981     -0.019782     -0.028361
      6.13876      3.87062     15.47244         0.015184     -0.020762      0.031111
     -1.37153      4.43362      5.08278        -0.003919     -0.003079     -0.027679
     -1.44329      4.60352     12.00742        -0.019611     -0.001042      0.010709
     -1.37213      4.43569     18.90782        -0.001934      0.001344      0.018440
      3.15538      3.40405      1.62964        -0.008960      0.012379     -0.003464
      3.13771      3.39048      8.52433         0.003643      0.033328     -0.028353
      3.13072      3.38101     15.47244         0.010379      0.023557      0.031114
      1.62221      4.86783      5.08278         0.004623     -0.001827     -0.027685
      1.51096      4.72073     12.00742         0.010723     -0.016517      0.010707
      1.62072      4.86628     18.90782        -0.000225     -0.002490      0.018439
      0.00000     -0.00000      1.89805         0.000007     -0.000003     -0.004004
     -4.77607      8.27241     15.80743        -0.000003     -0.000001     -0.003531
     -0.00000      0.00000      5.36624        -0.000001      0.000000     -0.003253
      0.00000     -0.00000      8.75982         0.000004     -0.000003     -0.013648
     -0.00000      0.00000     19.16694        -0.000005      0.000003     -0.006528
      1.19635      2.07162      1.65236         0.002620     -0.004607     -0.000807
      1.19151      2.05978      8.51063        -0.002024     -0.006707     -0.005560
      1.19002      2.03131     15.52757        -0.000666     -0.011335      0.006383
      3.58143      6.20132      5.08973         0.000248     -0.005404     -0.010245
      3.48502      5.91079     12.03609        -0.014009     -0.009959      0.001090
      3.57687      6.19807     18.95177         0.000711      0.000162      0.008322
      7.15991      0.00026      1.65236         0.002682      0.004583     -0.000798
      7.17258      0.00199      8.51063         0.006849      0.001611     -0.005548
      7.19799      0.01493     15.52758         0.010148      0.005087      0.006369
      2.39094      0.00095      5.08973         0.004554      0.002912     -0.010244
      2.69075      0.06272     12.03609         0.015630     -0.007155      0.001085
      2.39603     -0.00138     18.95177        -0.000494      0.000516      0.008333
     -3.58018      6.20053      1.65236        -0.005308      0.000033     -0.000801
     -3.58802      6.21064      8.51063        -0.004819      0.005116     -0.005560
     -3.61192      6.22617     15.52758        -0.009483      0.006250      0.006378
     -1.19629      2.07014      5.08973        -0.004796      0.002484     -0.010242
     -1.39970      2.29890     12.03609        -0.001627      0.017102      0.001074
     -1.19682      2.07571     18.95177        -0.000202     -0.000694      0.008328
     -0.00000      5.51494      6.81601         0.000001     -0.000006      0.008008
     -0.00000      5.51494     13.80338         0.000006      0.000002      0.002153
     -0.00000      5.51494     20.67807         0.000003      0.000002     -0.000795
      4.77608      2.75747      6.79612        -0.000002     -0.000001     -0.022819
      4.77608      2.75747     13.79397        -0.000003      0.000002      0.024625
      4.77608      2.75747     20.65651        -0.000005     -0.000012      0.020899
      4.77608      2.75747      3.38033        -0.000006     -0.000006     -0.009189
      4.77608      2.75747     10.25058         0.000005     -0.000006     -0.023578
      4.77608      2.75747     17.24986        -0.000005     -0.000001      0.003753
      0.00000      5.51494      3.35847        -0.000001      0.000002     -0.003623
      0.00000      5.51494     10.25089         0.000002     -0.000005     -0.020404
     -0.00000      5.51494     17.21655         0.000004      0.000005      0.015832
      3.67263      0.25045      1.66281         0.002320      0.048868      0.002480
      3.68958      0.24936      8.57577         0.046159      0.013981     -0.010324
      3.70051      0.25047     15.48918         0.027229      0.000828      0.005102
      1.10386      8.02088      5.11754        -0.001574      0.006075     -0.003616
      1.27415      8.03928     12.03150         0.023776     -0.035617      0.004194
      1.10564      8.02164     18.94017         0.000059     -0.004075     -0.000719
      7.49894      3.05537      1.66281        -0.043202     -0.022585      0.002521
      7.49141      3.07058      8.57577        -0.035039      0.032840     -0.010291
      7.48499      3.07950     15.48917        -0.014334      0.023184      0.005166
     -2.72214      5.21795      5.11754        -0.004535     -0.004347     -0.003603
     -2.82322      5.35622     12.03150         0.019038      0.038356      0.004202
     -2.72369      5.21910     18.94017         0.003273      0.002282     -0.000732
      3.15665      4.96659      1.66281         0.041244     -0.026365      0.002607
      3.14725      4.95246      8.57577        -0.010956     -0.046908     -0.010427
      3.14274      4.94244     15.48918        -0.012922     -0.024047      0.005100
      1.61828      3.30600      5.11754         0.006066     -0.001747     -0.003512
      1.54907      3.14932     12.03150        -0.042768     -0.002621      0.004172
      1.61805      3.30408     18.94017        -0.003599      0.001958     -0.000733
     -0.00000      0.00000      6.34389        -0.000002     -0.000001      0.016921
      0.00000     -0.00000      9.73500        -0.000001      0.000001      0.018457
     -0.00000      0.00000     20.14621        -0.000001     -0.000001     -0.018109
     -4.77608      8.27241      2.87639        -0.000002     -0.000001      0.000297
     -4.77607      8.27241     16.78637        -0.000001     -0.000000      0.040556
 -----------------------------------------------------------------------------------
    total drift:                                0.000021      0.000051      0.003704


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.84556820 eV

  energy  without entropy=     -926.84556820  energy(sigma->0) =     -926.84556820
 
 d Force = 0.1482810E-02[-0.119E-03, 0.308E-02]  d Energy = 0.1477728E-02 0.508E-05
 d Force = 0.1724243E+01[ 0.171E+01, 0.174E+01]  d Ewald  = 0.1724247E+01-0.394E-05


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001478  1 .order   -0.001483   -0.003085    0.000119
  (g-gl).g = 0.211E-02      g.g   = 0.240E-02  gl.gl    = 0.685E-02
 g(Force)  = 0.240E-02   g(Stress)= 0.000E+00 ortho     = 0.309E-04
 gamma     =   0.30761
 trial     =   1.27892
 opt step  =   1.23137  (harmonic =   1.23137) maximal distance =0.00292641
 next E    =  -926.845575   (d E  =  -0.00149)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60909.05 KBytes
  max/ min on nodes  :       5701.55       4751.12

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   11.20: real time   11.26


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.65: real time    1.66
       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    1.76: real time    1.77

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.8847564E-07  (-0.1228735E-03)
 number of electron     855.9999940 magnetization 
 augmentation part      122.1674275 magnetization 

 Broyden mixing:
  rms(total) = 0.12609E-02    rms(broyden)= 0.12579E-02
  rms(prec ) = 0.12706E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.26664060
  -Hartree energ DENC   =    -17761.82379396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09147270
  PAW double counting   =    101117.27416754  -101111.40275331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.64227379
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84556787 eV

  energy without entropy =     -926.84556787  energy(sigma->0) =     -926.84556787


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




----------------------------------------- Iteration   31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.12: real time    1.13

 eigenvalue-minimisations  :  4159
 total energy-change (2. order) :-0.3310342E-05  (-0.3473276E-05)
 number of electron     855.9999940 magnetization 
 augmentation part      122.1673900 magnetization 

 Broyden mixing:
  rms(total) = 0.40676E-03    rms(broyden)= 0.40552E-03
  rms(prec ) = 0.42489E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0781
  1.0781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.26664060
  -Hartree energ DENC   =    -17761.84223590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09275363
  PAW double counting   =    101119.70776180  -101113.83616351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.62530015
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84557118 eV

  energy without entropy =     -926.84557118  energy(sigma->0) =     -926.84557118


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




----------------------------------------- Iteration   31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.44: real time    0.44
    ORTHCH:  cpu time    0.08: real time    0.08
       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    0.85: real time    0.85

 eigenvalue-minimisations  :  2418
 total energy-change (2. order) : 0.3158202E-06  (-0.8900079E-07)
 number of electron     855.9999940 magnetization 
 augmentation part      122.1674321 magnetization 

 Broyden mixing:
  rms(total) = 0.22882E-03    rms(broyden)= 0.22866E-03
  rms(prec ) = 0.23929E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6275
  1.0148  2.2402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.26664060
  -Hartree energ DENC   =    -17761.84252844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09266605
  PAW double counting   =    101120.32733647  -101114.45601848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.62463942
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84557086 eV

  energy without entropy =     -926.84557086  energy(sigma->0) =     -926.84557086


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




----------------------------------------- Iteration   31(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.48: real time    0.49
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.84: real time    0.84

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.1116132E-07  (-0.8381054E-07)
 number of electron     855.9999940 magnetization 
 augmentation part      122.1674321 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48562.26664060
  -Hartree energ DENC   =    -17761.84233713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09254911
  PAW double counting   =    101121.07861176  -101115.20768301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.62432456
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84557088 eV

  energy without entropy =     -926.84557088  energy(sigma->0) =     -926.84557088


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




 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 -71.2730       2 -71.5759       3 -71.6671       4 -71.3843       5 -71.9119
       6 -71.2923       7 -71.2730       8 -71.5759       9 -71.6671      10 -71.3843
      11 -71.9119      12 -71.2923      13 -71.2730      14 -71.5759      15 -71.6671
      16 -71.3843      17 -71.9119      18 -71.2923      19 -71.3391      20 -71.9411
      21 -71.3718      22 -71.2494      23 -71.6668      24 -71.5159      25 -71.3391
      26 -71.9411      27 -71.3718      28 -71.2494      29 -71.6668      30 -71.5159
      31 -71.3391      32 -71.9411      33 -71.3718      34 -71.2493      35 -71.6668
      36 -71.5159      37 -71.4988      38 -71.8543      39 -71.8303      40 -71.5890
      41 -72.1872      42 -71.5715      43 -71.4988      44 -71.8543      45 -71.8303
      46 -71.5889      47 -72.1872      48 -71.5715      49 -71.4988      50 -71.8543
      51 -71.8303      52 -71.5890      53 -72.1872      54 -71.5715      55 -71.4622
      56 -71.8067      57 -71.7730      58 -71.5620      59 -72.2948      60 -71.5407
      61 -71.4623      62 -71.8067      63 -71.7730      64 -71.5620      65 -72.2948
      66 -71.5407      67 -71.4622      68 -71.8067      69 -71.7730      70 -71.5620
      71 -72.2947      72 -71.5407      73 -70.9402      74 -71.1695      75 -71.0496
      76 -71.4072      77 -71.0089      78 -44.3545      79 -44.6596      80 -44.5887
      81 -44.4574      82 -45.3275      83 -44.4256      84 -44.3545      85 -44.6595
      86 -44.5887      87 -44.4574      88 -45.3275      89 -44.4256      90 -44.3545
      91 -44.6595      92 -44.5886      93 -44.4574      94 -45.3275      95 -44.4256
      96 -44.8875      97 -45.2320      98 -44.7087      99 -44.7683     100 -45.1189
     101 -44.6182     102 -44.7139     103 -45.1961     104 -44.8366     105 -44.6244
     106 -45.1439     107 -44.7815     108 -86.3078     109 -86.6579     110 -86.6273
     111 -86.4052     112 -87.0150     113 -86.3812     114 -86.3078     115 -86.6579
     116 -86.6273     117 -86.4052     118 -87.0150     119 -86.3812     120 -86.3078
     121 -86.6579     122 -86.6273     123 -86.4052     124 -87.0150     125 -86.3812
     126 -35.7874     127 -36.2561     128 -35.7109     129 -35.6658     130 -35.8352
 
 
 
 E-fermi :   2.2641     XC(G=0):  -9.9341     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4589      2.00000
      2     -36.4582      2.00000
      3     -36.4582      2.00000
      4     -36.3505      2.00000
      5     -36.3043      2.00000
      6     -36.2704      2.00000
      7     -36.2340      2.00000
      8     -35.9954      2.00000
      9     -35.9498      2.00000
     10     -35.8992      2.00000
     11     -35.8920      2.00000
     12     -35.8225      2.00000
     13     -35.8188      2.00000
     14     -35.7892      2.00000
     15     -35.7862      2.00000
     16     -35.7862      2.00000
     17     -35.7435      2.00000
     18     -35.7361      2.00000
     19     -35.7189      2.00000
     20     -35.7154      2.00000
     21     -35.7154      2.00000
     22     -35.5825      2.00000
     23     -35.5798      2.00000
     24     -35.5798      2.00000
     25     -35.5518      2.00000
     26     -35.5490      2.00000
     27     -35.5490      2.00000
     28     -35.4800      2.00000
     29     -35.4773      2.00000
     30     -35.4773      2.00000
     31     -18.6782      2.00000
     32     -18.6782      2.00000
     33     -18.6652      2.00000
     34     -18.4103      2.00000
     35     -18.3622      2.00000
     36     -18.3622      2.00000
     37     -18.3568      2.00000
     38     -18.2906      2.00000
     39     -18.2906      2.00000
     40     -18.1352      2.00000
     41     -18.1092      2.00000
     42     -18.0789      2.00000
     43     -18.0789      2.00000
     44     -18.0498      2.00000
     45     -18.0498      2.00000
     46     -18.0006      2.00000
     47     -17.9203      2.00000
     48     -17.9203      2.00000
     49     -17.8091      2.00000
     50     -17.7547      2.00000
     51     -17.7472      2.00000
     52     -17.7472      2.00000
     53     -17.6117      2.00000
     54     -17.5877      2.00000
     55     -17.5453      2.00000
     56     -17.5453      2.00000
     57     -17.5401      2.00000
     58     -17.4976      2.00000
     59     -17.4976      2.00000
     60     -17.4410      2.00000
     61     -17.4410      2.00000
     62     -17.4019      2.00000
     63     -17.4019      2.00000
     64     -17.3438      2.00000
     65     -17.2884      2.00000
     66     -17.2862      2.00000
     67     -17.2862      2.00000
     68     -17.2509      2.00000
     69     -17.2509      2.00000
     70     -17.2405      2.00000
     71     -17.2248      2.00000
     72     -17.1984      2.00000
     73     -17.1431      2.00000
     74     -17.1181      2.00000
     75     -17.1144      2.00000
     76     -17.1144      2.00000
     77     -17.0941      2.00000
     78     -17.0941      2.00000
     79     -17.0911      2.00000
     80     -17.0518      2.00000
     81     -17.0428      2.00000
     82     -17.0428      2.00000
     83     -17.0175      2.00000
     84     -17.0175      2.00000
     85     -16.9987      2.00000
     86     -16.9987      2.00000
     87     -16.9878      2.00000
     88     -16.9819      2.00000
     89     -16.9819      2.00000
     90     -16.9491      2.00000
     91     -16.9332      2.00000
     92     -16.9332      2.00000
     93     -16.9284      2.00000
     94     -16.9184      2.00000
     95     -16.8969      2.00000
     96     -16.8969      2.00000
     97     -16.8832      2.00000
     98     -16.8832      2.00000
     99     -16.8667      2.00000
    100     -16.8601      2.00000
    101     -16.8585      2.00000
    102     -16.8584      2.00000
    103     -16.8263      2.00000
    104     -16.8263      2.00000
    105     -16.8076      2.00000
    106     -16.8076      2.00000
    107     -16.8060      2.00000
    108     -16.7882      2.00000
    109     -16.7722      2.00000
    110     -16.7579      2.00000
    111     -16.7579      2.00000
    112     -16.7430      2.00000
    113     -16.7255      2.00000
    114     -16.7255      2.00000
    115     -16.7231      2.00000
    116     -16.7124      2.00000
    117     -16.7124      2.00000
    118     -16.7026      2.00000
    119     -16.7026      2.00000
    120     -16.6771      2.00000
    121     -16.6771      2.00000
    122     -16.6425      2.00000
    123     -16.6425      2.00000
    124     -16.6189      2.00000
    125     -16.6131      2.00000
    126     -16.6018      2.00000
    127     -16.6018      2.00000
    128     -16.5869      2.00000
    129     -16.5869      2.00000
    130     -16.5849      2.00000
    131     -16.5072      2.00000
    132     -16.5072      2.00000
    133     -16.4883      2.00000
    134     -16.4694      2.00000
    135     -16.4694      2.00000
    136     -16.4450      2.00000
    137     -16.3889      2.00000
    138     -16.3889      2.00000
    139     -15.8289      2.00000
    140     -15.8289      2.00000
    141     -15.8091      2.00000
    142     -15.7157      2.00000
    143     -15.7157      2.00000
    144     -15.6891      2.00000
    145     -15.5064      2.00000
    146     -15.5064      2.00000
    147     -15.5030      2.00000
    148     -15.4587      2.00000
    149     -15.4405      2.00000
    150     -15.4405      2.00000
    151     -15.4198      2.00000
    152     -15.4174      2.00000
    153     -15.4174      2.00000
    154     -15.3382      2.00000
    155     -15.3244      2.00000
    156     -15.3244      2.00000
    157     -15.2776      2.00000
    158     -15.2633      2.00000
    159     -15.2633      2.00000
    160     -15.2349      2.00000
    161     -15.2321      2.00000
    162     -15.2321      2.00000
    163     -15.2295      2.00000
    164     -15.2002      2.00000
    165     -15.2002      2.00000
    166     -15.1873      2.00000
    167     -15.1823      2.00000
    168     -15.1823      2.00000
    169     -15.1363      2.00000
    170     -15.1363      2.00000
    171     -15.1151      2.00000
    172     -15.1030      2.00000
    173     -15.1030      2.00000
    174     -15.0737      2.00000
    175     -15.0168      2.00000
    176     -15.0136      2.00000
    177     -15.0136      2.00000
    178     -14.9912      2.00000
    179     -14.9912      2.00000
    180     -14.9829      2.00000
    181     -14.9702      2.00000
    182     -14.9700      2.00000
    183     -14.9700      2.00000
    184     -14.9339      2.00000
    185     -14.8962      2.00000
    186     -14.8907      2.00000
    187     -14.8907      2.00000
    188     -14.8723      2.00000
    189     -14.8723      2.00000
    190     -14.8593      2.00000
    191     -14.7968      2.00000
    192     -14.7968      2.00000
    193     -14.7852      2.00000
    194     -14.7184      2.00000
    195     -14.6209      2.00000
    196     -14.5746      2.00000
    197     -14.4910      2.00000
    198      -5.6071      2.00000
    199      -5.3459      2.00000
    200      -5.3459      2.00000
    201      -5.2107      2.00000
    202      -5.1676      2.00000
    203      -5.0156      2.00000
    204      -5.0156      2.00000
    205      -4.9869      2.00000
    206      -4.9663      2.00000
    207      -4.9663      2.00000
    208      -4.8573      2.00000
    209      -4.7726      2.00000
    210      -4.7726      2.00000
    211      -4.7127      2.00000
    212      -4.7127      2.00000
    213      -4.6856      2.00000
    214      -4.6272      2.00000
    215      -4.6272      2.00000
    216      -3.4098      2.00000
    217      -3.4098      2.00000
    218      -3.4015      2.00000
    219      -3.2920      2.00000
    220      -3.1368      2.00000
    221      -3.1368      2.00000
    222      -3.1300      2.00000
    223      -3.1175      2.00000
    224      -3.1175      2.00000
    225      -3.0819      2.00000
    226      -3.0208      2.00000
    227      -2.9885      2.00000
    228      -2.9885      2.00000
    229      -2.9784      2.00000
    230      -2.9756      2.00000
    231      -2.9756      2.00000
    232      -2.8750      2.00000
    233      -2.8710      2.00000
    234      -2.8710      2.00000
    235      -2.8563      2.00000
    236      -2.8298      2.00000
    237      -2.8298      2.00000
    238      -2.7906      2.00000
    239      -2.7906      2.00000
    240      -2.7773      2.00000
    241      -2.7604      2.00000
    242      -2.7007      2.00000
    243      -2.7007      2.00000
    244      -2.6959      2.00000
    245      -2.6828      2.00000
    246      -2.6627      2.00000
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    248      -2.6539      2.00000
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    255      -2.5098      2.00000
    256      -2.4792      2.00000
    257      -2.4792      2.00000
    258      -2.4229      2.00000
    259      -2.3929      2.00000
    260      -2.3929      2.00000
    261      -2.3816      2.00000
    262      -2.3816      2.00000
    263      -2.3721      2.00000
    264      -2.3394      2.00000
    265      -2.3282      2.00000
    266      -2.3282      2.00000
    267      -2.2360      2.00000
    268      -2.2297      2.00000
    269      -2.2297      2.00000
    270      -2.2047      2.00000
    271      -2.2047      2.00000
    272      -2.1340      2.00000
    273      -1.9483      2.00000
    274      -1.6571      2.00000
    275      -1.4455      2.00000
    276      -1.3278      2.00000
    277      -1.2355      2.00000
    278      -1.2355      2.00000
    279      -1.0966      2.00000
    280      -1.0548      2.00000
    281      -1.0013      2.00000
    282      -0.9442      2.00000
    283      -0.9442      2.00000
    284      -0.9039      2.00000
    285      -0.8795      2.00000
    286      -0.8649      2.00000
    287      -0.8218      2.00000
    288      -0.8218      2.00000
    289      -0.7971      2.00000
    290      -0.7971      2.00000
    291      -0.7738      2.00000
    292      -0.7339      2.00000
    293      -0.7339      2.00000
    294      -0.7174      2.00000
    295      -0.6508      2.00000
    296      -0.6508      2.00000
    297      -0.6394      2.00000
    298      -0.6394      2.00000
    299      -0.5783      2.00000
    300      -0.5696      2.00000
    301      -0.5696      2.00000
    302      -0.5599      2.00000
    303      -0.5306      2.00000
    304      -0.5306      2.00000
    305      -0.5001      2.00000
    306      -0.4786      2.00000
    307      -0.4786      2.00000
    308      -0.4548      2.00000
    309      -0.4548      2.00000
    310      -0.4424      2.00000
    311      -0.4222      2.00000
    312      -0.3946      2.00000
    313      -0.3504      2.00000
    314      -0.3504      2.00000
    315      -0.3183      2.00000
    316      -0.3183      2.00000
    317      -0.2909      2.00000
    318      -0.2909      2.00000
    319      -0.2784      2.00000
    320      -0.2784      2.00000
    321      -0.2257      2.00000
    322      -0.2257      2.00000
    323      -0.1984      2.00000
    324      -0.1869      2.00000
    325      -0.1869      2.00000
    326      -0.1634      2.00000
    327      -0.1634      2.00000
    328      -0.1598      2.00000
    329      -0.1313      2.00000
    330      -0.1313      2.00000
    331      -0.0837      2.00000
    332      -0.0837      2.00000
    333      -0.0529      2.00000
    334      -0.0355      2.00000
    335       0.0383      2.00000
    336       0.0383      2.00000
    337       0.0770      2.00000
    338       0.0770      2.00000
    339       0.0868      2.00000
    340       0.1075      2.00000
    341       0.1472      2.00000
    342       0.1564      2.00000
    343       0.1564      2.00000
    344       0.1744      2.00000
    345       0.1977      2.00000
    346       0.1977      2.00000
    347       0.2258      2.00000
    348       0.2608      2.00000
    349       0.2608      2.00000
    350       0.2733      2.00000
    351       0.3320      2.00000
    352       0.3320      2.00000
    353       0.3531      2.00000
    354       0.3531      2.00000
    355       0.3670      2.00000
    356       0.3964      2.00000
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    450       8.6911      0.00000
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    452       8.7877      0.00000
    453       8.7933      0.00000
    454       8.8197      0.00000
    455       8.8416      0.00000
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    511       9.6877      0.00000
    512       9.7102      0.00000
    513       9.7156      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -36.4584      2.00000
      3     -36.4582      2.00000
      4     -36.3505      2.00000
      5     -36.3043      2.00000
      6     -36.2704      2.00000
      7     -36.2340      2.00000
      8     -35.9954      2.00000
      9     -35.9497      2.00000
     10     -35.8992      2.00000
     11     -35.8920      2.00000
     12     -35.8224      2.00000
     13     -35.8188      2.00000
     14     -35.7892      2.00000
     15     -35.7862      2.00000
     16     -35.7862      2.00000
     17     -35.7435      2.00000
     18     -35.7361      2.00000
     19     -35.7189      2.00000
     20     -35.7154      2.00000
     21     -35.7154      2.00000
     22     -35.5826      2.00000
     23     -35.5798      2.00000
     24     -35.5798      2.00000
     25     -35.5518      2.00000
     26     -35.5490      2.00000
     27     -35.5490      2.00000
     28     -35.4800      2.00000
     29     -35.4773      2.00000
     30     -35.4773      2.00000
     31     -18.7378      2.00000
     32     -18.6639      2.00000
     33     -18.6038      2.00000
     34     -18.4307      2.00000
     35     -18.3837      2.00000
     36     -18.3685      2.00000
     37     -18.3298      2.00000
     38     -18.3035      2.00000
     39     -18.2644      2.00000
     40     -18.1580      2.00000
     41     -18.1320      2.00000
     42     -18.0831      2.00000
     43     -18.0689      2.00000
     44     -18.0476      2.00000
     45     -18.0349      2.00000
     46     -18.0137      2.00000
     47     -17.9484      2.00000
     48     -17.8878      2.00000
     49     -17.8131      2.00000
     50     -17.7971      2.00000
     51     -17.7337      2.00000
     52     -17.6336      2.00000
     53     -17.5941      2.00000
     54     -17.5866      2.00000
     55     -17.5830      2.00000
     56     -17.5435      2.00000
     57     -17.5198      2.00000
     58     -17.4856      2.00000
     59     -17.4692      2.00000
     60     -17.4536      2.00000
     61     -17.4514      2.00000
     62     -17.4455      2.00000
     63     -17.4017      2.00000
     64     -17.3151      2.00000
     65     -17.2999      2.00000
     66     -17.2860      2.00000
     67     -17.2744      2.00000
     68     -17.2624      2.00000
     69     -17.2516      2.00000
     70     -17.2249      2.00000
     71     -17.2194      2.00000
     72     -17.1921      2.00000
     73     -17.1782      2.00000
     74     -17.1497      2.00000
     75     -17.1384      2.00000
     76     -17.1101      2.00000
     77     -17.0860      2.00000
     78     -17.0753      2.00000
     79     -17.0702      2.00000
     80     -17.0605      2.00000
     81     -17.0449      2.00000
     82     -17.0364      2.00000
     83     -17.0281      2.00000
     84     -17.0211      2.00000
     85     -17.0152      2.00000
     86     -16.9986      2.00000
     87     -16.9920      2.00000
     88     -16.9875      2.00000
     89     -16.9659      2.00000
     90     -16.9584      2.00000
     91     -16.9535      2.00000
     92     -16.9372      2.00000
     93     -16.9304      2.00000
     94     -16.9256      2.00000
     95     -16.9070      2.00000
     96     -16.8942      2.00000
     97     -16.8820      2.00000
     98     -16.8812      2.00000
     99     -16.8625      2.00000
    100     -16.8547      2.00000
    101     -16.8452      2.00000
    102     -16.8365      2.00000
    103     -16.8338      2.00000
    104     -16.8211      2.00000
    105     -16.8148      2.00000
    106     -16.8053      2.00000
    107     -16.7963      2.00000
    108     -16.7882      2.00000
    109     -16.7837      2.00000
    110     -16.7742      2.00000
    111     -16.7607      2.00000
    112     -16.7520      2.00000
    113     -16.7408      2.00000
    114     -16.7363      2.00000
    115     -16.7273      2.00000
    116     -16.7164      2.00000
    117     -16.7102      2.00000
    118     -16.6939      2.00000
    119     -16.6804      2.00000
    120     -16.6673      2.00000
    121     -16.6615      2.00000
    122     -16.6423      2.00000
    123     -16.6306      2.00000
    124     -16.6254      2.00000
    125     -16.6163      2.00000
    126     -16.6119      2.00000
    127     -16.5978      2.00000
    128     -16.5883      2.00000
    129     -16.5862      2.00000
    130     -16.5740      2.00000
    131     -16.5306      2.00000
    132     -16.5116      2.00000
    133     -16.4807      2.00000
    134     -16.4739      2.00000
    135     -16.4468      2.00000
    136     -16.4392      2.00000
    137     -16.4104      2.00000
    138     -16.3826      2.00000
    139     -15.8444      2.00000
    140     -15.8275      2.00000
    141     -15.7753      2.00000
    142     -15.7234      2.00000
    143     -15.6955      2.00000
    144     -15.6716      2.00000
    145     -15.5433      2.00000
    146     -15.5212      2.00000
    147     -15.5072      2.00000
    148     -15.4678      2.00000
    149     -15.4438      2.00000
    150     -15.4346      2.00000
    151     -15.4197      2.00000
    152     -15.4078      2.00000
    153     -15.3902      2.00000
    154     -15.3587      2.00000
    155     -15.3506      2.00000
    156     -15.3225      2.00000
    157     -15.2887      2.00000
    158     -15.2622      2.00000
    159     -15.2561      2.00000
    160     -15.2464      2.00000
    161     -15.2388      2.00000
    162     -15.2343      2.00000
    163     -15.2255      2.00000
    164     -15.2166      2.00000
    165     -15.2068      2.00000
    166     -15.2017      2.00000
    167     -15.1842      2.00000
    168     -15.1491      2.00000
    169     -15.1449      2.00000
    170     -15.1260      2.00000
    171     -15.1167      2.00000
    172     -15.0932      2.00000
    173     -15.0858      2.00000
    174     -15.0721      2.00000
    175     -15.0475      2.00000
    176     -15.0390      2.00000
    177     -15.0261      2.00000
    178     -15.0165      2.00000
    179     -14.9988      2.00000
    180     -14.9762      2.00000
    181     -14.9595      2.00000
    182     -14.9523      2.00000
    183     -14.9313      2.00000
    184     -14.9244      2.00000
    185     -14.9109      2.00000
    186     -14.8933      2.00000
    187     -14.8913      2.00000
    188     -14.8797      2.00000
    189     -14.8635      2.00000
    190     -14.8290      2.00000
    191     -14.8063      2.00000
    192     -14.7954      2.00000
    193     -14.7691      2.00000
    194     -14.7067      2.00000
    195     -14.6105      2.00000
    196     -14.5643      2.00000
    197     -14.4940      2.00000
    198      -5.5067      2.00000
    199      -5.4152      2.00000
    200      -5.3597      2.00000
    201      -5.1443      2.00000
    202      -5.1208      2.00000
    203      -5.0397      2.00000
    204      -5.0208      2.00000
    205      -5.0088      2.00000
    206      -4.9811      2.00000
    207      -4.9235      2.00000
    208      -4.8406      2.00000
    209      -4.8300      2.00000
    210      -4.7875      2.00000
    211      -4.7402      2.00000
    212      -4.7151      2.00000
    213      -4.7017      2.00000
    214      -4.6411      2.00000
    215      -4.5743      2.00000
    216      -3.6504      2.00000
    217      -3.4635      2.00000
    218      -3.3699      2.00000
    219      -3.3048      2.00000
    220      -3.1984      2.00000
    221      -3.1831      2.00000
    222      -3.1699      2.00000
    223      -3.1409      2.00000
    224      -3.1279      2.00000
    225      -3.0715      2.00000
    226      -3.0483      2.00000
    227      -3.0301      2.00000
    228      -3.0220      2.00000
    229      -3.0025      2.00000
    230      -2.9851      2.00000
    231      -2.9644      2.00000
    232      -2.9495      2.00000
    233      -2.9215      2.00000
    234      -2.8929      2.00000
    235      -2.8392      2.00000
    236      -2.8200      2.00000
    237      -2.8050      2.00000
    238      -2.7841      2.00000
    239      -2.7781      2.00000
    240      -2.7649      2.00000
    241      -2.7500      2.00000
    242      -2.7312      2.00000
    243      -2.7302      2.00000
    244      -2.7170      2.00000
    245      -2.6881      2.00000
    246      -2.6633      2.00000
    247      -2.6337      2.00000
    248      -2.6316      2.00000
    249      -2.6234      2.00000
    250      -2.6048      2.00000
    251      -2.5908      2.00000
    252      -2.5521      2.00000
    253      -2.5346      2.00000
    254      -2.5204      2.00000
    255      -2.4824      2.00000
    256      -2.4664      2.00000
    257      -2.4407      2.00000
    258      -2.4310      2.00000
    259      -2.4108      2.00000
    260      -2.3775      2.00000
    261      -2.3719      2.00000
    262      -2.3637      2.00000
    263      -2.3189      2.00000
    264      -2.3015      2.00000
    265      -2.2578      2.00000
    266      -2.2428      2.00000
    267      -2.2241      2.00000
    268      -2.2140      2.00000
    269      -2.1791      2.00000
    270      -2.1545      2.00000
    271      -2.1198      2.00000
    272      -2.0648      2.00000
    273      -1.9509      2.00000
    274      -1.6494      2.00000
    275      -1.3334      2.00000
    276      -1.2664      2.00000
    277      -1.1912      2.00000
    278      -1.1335      2.00000
    279      -1.1278      2.00000
    280      -1.0591      2.00000
    281      -1.0060      2.00000
    282      -0.9579      2.00000
    283      -0.9110      2.00000
    284      -0.8985      2.00000
    285      -0.8447      2.00000
    286      -0.8369      2.00000
    287      -0.8134      2.00000
    288      -0.8060      2.00000
    289      -0.8027      2.00000
    290      -0.7794      2.00000
    291      -0.7645      2.00000
    292      -0.7351      2.00000
    293      -0.7232      2.00000
    294      -0.7050      2.00000
    295      -0.6890      2.00000
    296      -0.6755      2.00000
    297      -0.6555      2.00000
    298      -0.6278      2.00000
    299      -0.6010      2.00000
    300      -0.5909      2.00000
    301      -0.5814      2.00000
    302      -0.5476      2.00000
    303      -0.5401      2.00000
    304      -0.5227      2.00000
    305      -0.5005      2.00000
    306      -0.4791      2.00000
    307      -0.4387      2.00000
    308      -0.4291      2.00000
    309      -0.4218      2.00000
    310      -0.4147      2.00000
    311      -0.3904      2.00000
    312      -0.3767      2.00000
    313      -0.3645      2.00000
    314      -0.3524      2.00000
    315      -0.3418      2.00000
    316      -0.3281      2.00000
    317      -0.3127      2.00000
    318      -0.2989      2.00000
    319      -0.2881      2.00000
    320      -0.2770      2.00000
    321      -0.2619      2.00000
    322      -0.2480      2.00000
    323      -0.2373      2.00000
    324      -0.2218      2.00000
    325      -0.2035      2.00000
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    327      -0.1750      2.00000
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    330      -0.1262      2.00000
    331      -0.0982      2.00000
    332      -0.0589      2.00000
    333      -0.0399      2.00000
    334      -0.0363      2.00000
    335      -0.0292      2.00000
    336      -0.0077      2.00000
    337       0.0192      2.00000
    338       0.0272      2.00000
    339       0.0391      2.00000
    340       0.0741      2.00000
    341       0.1052      2.00000
    342       0.1261      2.00000
    343       0.1549      2.00000
    344       0.1665      2.00000
    345       0.1866      2.00000
    346       0.1988      2.00000
    347       0.2176      2.00000
    348       0.2321      2.00000
    349       0.2712      2.00000
    350       0.2977      2.00000
    351       0.3038      2.00000
    352       0.3416      2.00000
    353       0.3663      2.00000
    354       0.3847      2.00000
    355       0.4130      2.00000
    356       0.4372      2.00000
    357       0.4526      2.00000
    358       0.4870      2.00000
    359       0.5090      2.00000
    360       0.5202      2.00000
    361       0.6029      2.00000
    362       0.6090      2.00000
    363       0.6427      2.00000
    364       0.6648      2.00000
    365       0.6798      2.00000
    366       0.7297      2.00000
    367       0.7710      2.00000
    368       0.8353      2.00000
    369       0.8535      2.00000
    370       0.8753      2.00000
    371       0.8873      2.00000
    372       0.9395      2.00000
    373       0.9489      2.00000
    374       0.9621      2.00000
    375       1.0065      2.00000
    376       1.0414      2.00000
    377       1.0563      2.00000
    378       1.0674      2.00000
    379       1.0797      2.00000
    380       1.1228      2.00000
    381       1.1348      2.00000
    382       1.1490      2.00000
    383       1.1852      2.00000
    384       1.1880      2.00000
    385       1.2052      2.00000
    386       1.2178      2.00000
    387       1.2247      2.00000
    388       1.2373      2.00000
    389       1.2464      2.00000
    390       1.2768      2.00000
    391       1.2810      2.00000
    392       1.3035      2.00000
    393       1.3242      2.00000
    394       1.3448      2.00000
    395       1.3520      2.00000
    396       1.3558      2.00000
    397       1.3728      2.00000
    398       1.3885      2.00000
    399       1.4010      2.00000
    400       1.4224      2.00000
    401       1.4326      2.00000
    402       1.4386      2.00000
    403       1.4596      2.00000
    404       1.4678      2.00000
    405       1.4763      2.00000
    406       1.4921      2.00000
    407       1.5171      2.00000
    408       1.5324      2.00000
    409       1.5561      2.00000
    410       1.5690      2.00000
    411       1.5801      2.00000
    412       1.5814      2.00000
    413       1.6053      2.00000
    414       1.6235      2.00000
    415       1.6527      2.00000
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    427       1.9547      2.00000
    428       2.0063      2.00000
    429       6.2804      0.00000
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    434       8.0492      0.00000
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    436       8.2330      0.00000
    437       8.2693      0.00000
    438       8.3164      0.00000
    439       8.3818      0.00000
    440       8.4033      0.00000
    441       8.4938      0.00000
    442       8.4999      0.00000
    443       8.5195      0.00000
    444       8.5690      0.00000
    445       8.6022      0.00000
    446       8.6251      0.00000
    447       8.6407      0.00000
    448       8.6486      0.00000
    449       8.6765      0.00000
    450       8.6911      0.00000
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    452       8.7877      0.00000
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    455       8.8416      0.00000
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    512       9.7102      0.00000
    513       9.7156      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4586      2.00000
      2     -36.4584      2.00000
      3     -36.4582      2.00000
      4     -36.3505      2.00000
      5     -36.3043      2.00000
      6     -36.2704      2.00000
      7     -36.2340      2.00000
      8     -35.9954      2.00000
      9     -35.9497      2.00000
     10     -35.8992      2.00000
     11     -35.8920      2.00000
     12     -35.8224      2.00000
     13     -35.8188      2.00000
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     15     -35.7862      2.00000
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--------------------------------------------------------------------------------------------------------


 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
 12.339 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.319  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.518   0.026   0.020  10.240  -0.035  -0.027
 -0.065   0.083   0.026  -8.596  -0.053  -0.035  10.345   0.070
 -0.043   0.054   0.020  -0.053  -8.549  -0.027   0.070  10.281
 -0.029   0.037  10.240  -0.035  -0.027 -12.159   0.047   0.036
  0.082  -0.105  -0.035  10.345   0.070   0.047 -12.299  -0.095
  0.054  -0.069  -0.027   0.070  10.281   0.036  -0.095 -12.213
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.087   0.248   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.153  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.248   0.232  -0.037   2.379   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16644.03517-16644.05586-15274.63252    -0.00753     0.00048    -0.00021
  Hartree  5675.15756  5675.14619  6411.54011    -0.00299    -0.00021    -0.00023
  E(xc)   -4017.01366 -4017.01382 -4012.14417    -0.00012    -0.00000    -0.00000
  Local   -2161.39715 -2161.36827 -4206.88955     0.00755    -0.00017     0.00054
  n-local -2152.60779 -2152.60764 -2169.09013     0.00123     0.00011    -0.00007
  augment  1156.32947  1156.33157  1158.76728     0.00079    -0.00000    -0.00000
  Kinetic 14972.78859 14972.78787 14923.03696    -0.00028    -0.00008    -0.00010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.79835   -50.80017   -49.43223    -0.00135     0.00012    -0.00006
  in kB     -49.67434   -49.67612   -48.33845    -0.00132     0.00012    -0.00006
  external pressure =      -49.23 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 0.457E+01 0.107E+03   -.111E+03 0.491E+01 -.134E+03   0.175E+02 -.949E+01 0.267E+02   0.692E-04 0.722E-04 0.142E-03
   0.966E+02 0.100E+02 0.733E+02   -.115E+03 -.121E+01 -.101E+03   0.182E+02 -.882E+01 0.276E+02   0.201E-03 -.683E-05 0.167E-03
   0.131E+03 0.157E+02 0.127E+03   -.148E+03 -.523E+01 -.152E+03   0.172E+02 -.105E+02 0.255E+02   -.107E-03 -.155E-03 0.422E-03
   -.870E+02 0.242E+01 -.124E+03   0.103E+03 -.135E+02 0.150E+03   -.159E+02 0.111E+02 -.266E+02   -.858E-04 0.105E-04 -.578E-04
   -.151E+03 -.102E+02 -.744E+02   0.169E+03 0.549E+00 0.102E+03   -.179E+02 0.967E+01 -.278E+02   -.253E-03 0.915E-05 -.188E-03
   -.872E+02 -.157E+01 -.906E+02   0.104E+03 -.889E+01 0.118E+03   -.166E+02 0.105E+02 -.276E+02   -.508E-04 0.180E-03 -.177E-03
   -.507E+02 0.787E+02 0.107E+03   0.512E+02 -.985E+02 -.134E+03   -.521E+00 0.199E+02 0.267E+02   -.973E-04 0.240E-04 0.143E-03
   -.570E+02 0.787E+02 0.733E+02   0.584E+02 -.988E+02 -.101E+03   -.145E+01 0.202E+02 0.276E+02   -.945E-04 0.177E-03 0.166E-03
   -.790E+02 0.105E+03 0.127E+03   0.785E+02 -.125E+03 -.152E+03   0.535E+00 0.201E+02 0.255E+02   0.187E-03 -.156E-04 0.422E-03
   0.414E+02 -.766E+02 -.124E+03   -.397E+02 0.959E+02 0.150E+03   -.171E+01 -.193E+02 -.266E+02   0.337E-04 -.800E-04 -.580E-04
   0.845E+02 -.126E+03 -.744E+02   -.850E+02 0.146E+03 0.102E+03   0.586E+00 -.203E+02 -.278E+02   0.118E-03 -.224E-03 -.187E-03
   0.450E+02 -.748E+02 -.906E+02   -.442E+02 0.944E+02 0.118E+03   -.753E+00 -.196E+02 -.276E+02   -.130E-03 -.134E-03 -.177E-03
   -.428E+02 -.832E+02 0.107E+03   0.597E+02 0.936E+02 -.134E+03   -.170E+02 -.104E+02 0.267E+02   0.278E-04 -.961E-04 0.143E-03
   -.396E+02 -.887E+02 0.733E+02   0.563E+02 0.100E+03 -.101E+03   -.167E+02 -.113E+02 0.276E+02   -.106E-03 -.170E-03 0.166E-03
   -.517E+02 -.121E+03 0.127E+03   0.694E+02 0.131E+03 -.152E+03   -.177E+02 -.960E+01 0.255E+02   -.801E-04 0.171E-03 0.421E-03
   0.456E+02 0.742E+02 -.124E+03   -.632E+02 -.824E+02 0.150E+03   0.176E+02 0.818E+01 -.266E+02   0.521E-04 0.691E-04 -.579E-04
   0.668E+02 0.136E+03 -.744E+02   -.841E+02 -.147E+03 0.102E+03   0.173E+02 0.107E+02 -.278E+02   0.135E-03 0.215E-03 -.188E-03
   0.423E+02 0.763E+02 -.906E+02   -.596E+02 -.855E+02 0.118E+03   0.174E+02 0.915E+01 -.276E+02   0.181E-03 -.460E-04 -.176E-03
   -.936E+02 -.572E+01 0.914E+02   0.111E+03 -.341E+01 -.119E+03   -.179E+02 0.913E+01 0.271E+02   -.416E-04 0.216E-03 0.211E-03
   -.148E+03 -.103E+02 0.633E+02   0.166E+03 0.159E+01 -.906E+02   -.188E+02 0.866E+01 0.273E+02   -.187E-03 0.319E-04 0.185E-03
   -.928E+02 -.143E+01 0.127E+03   0.110E+03 -.836E+01 -.153E+03   -.171E+02 0.981E+01 0.263E+02   -.137E-03 -.127E-04 0.142E-03
   0.873E+02 0.473E+00 -.107E+03   -.104E+03 0.103E+02 0.134E+03   0.163E+02 -.108E+02 -.271E+02   0.862E-04 0.126E-03 -.101E-03
   0.116E+03 0.935E+01 -.128E+03   -.132E+03 0.215E+01 0.154E+03   0.161E+02 -.115E+02 -.261E+02   -.111E-03 -.797E-04 -.299E-03
   0.919E+02 0.697E+01 -.709E+02   -.109E+03 0.309E+01 0.990E+02   0.171E+02 -.101E+02 -.281E+02   0.185E-03 -.107E-03 -.335E-03
   0.518E+02 -.782E+02 0.914E+02   -.528E+02 0.983E+02 -.119E+03   0.102E+01 -.200E+02 0.271E+02   -.166E-03 -.144E-03 0.211E-03
   0.827E+02 -.123E+03 0.633E+02   -.846E+02 0.143E+03 -.906E+02   0.189E+01 -.206E+02 0.273E+02   0.654E-04 -.178E-03 0.184E-03
   0.477E+02 -.797E+02 0.127E+03   -.477E+02 0.994E+02 -.153E+03   0.637E-01 -.197E+02 0.263E+02   0.794E-04 -.112E-03 0.142E-03
   -.440E+02 0.753E+02 -.107E+03   0.429E+02 -.948E+02 0.134E+03   0.119E+01 0.195E+02 -.271E+02   -.152E-03 0.116E-04 -.102E-03
   -.659E+02 0.955E+02 -.128E+03   0.640E+02 -.115E+03 0.154E+03   0.192E+01 0.197E+02 -.261E+02   0.124E-03 -.567E-04 -.297E-03
   -.520E+02 0.761E+02 -.709E+02   0.518E+02 -.959E+02 0.990E+02   0.171E+00 0.199E+02 -.281E+02   0.591E-07 0.214E-03 -.336E-03
   0.419E+02 0.840E+02 0.914E+02   -.587E+02 -.948E+02 -.119E+03   0.168E+02 0.109E+02 0.271E+02   0.208E-03 -.719E-04 0.210E-03
   0.649E+02 0.133E+03 0.633E+02   -.818E+02 -.145E+03 -.906E+02   0.169E+02 0.119E+02 0.273E+02   0.121E-03 0.146E-03 0.185E-03
   0.452E+02 0.811E+02 0.127E+03   -.622E+02 -.910E+02 -.153E+03   0.171E+02 0.992E+01 0.263E+02   0.571E-04 0.125E-03 0.141E-03
   -.432E+02 -.758E+02 -.107E+03   0.607E+02 0.845E+02 0.134E+03   -.175E+02 -.871E+01 -.271E+02   0.656E-04 -.138E-03 -.102E-03
   -.497E+02 -.105E+03 -.128E+03   0.678E+02 0.113E+03 0.154E+03   -.180E+02 -.818E+01 -.261E+02   -.132E-04 0.136E-03 -.297E-03
   -.399E+02 -.831E+02 -.709E+02   0.572E+02 0.929E+02 0.990E+02   -.173E+02 -.978E+01 -.281E+02   -.185E-03 -.106E-03 -.335E-03
   -.636E+02 -.245E+02 0.909E+00   0.894E+02 0.437E+02 -.857E+00   -.257E+02 -.192E+02 -.512E-01   -.964E-04 -.829E-04 -.103E-04
   -.672E+02 -.217E+02 -.331E+02   0.931E+02 0.406E+02 0.331E+02   -.260E+02 -.189E+02 -.287E-01   -.134E-03 -.292E-03 -.141E-03
   -.679E+02 -.182E+02 0.336E+02   0.939E+02 0.369E+02 -.336E+02   -.260E+02 -.187E+02 -.266E-01   -.233E-03 -.363E-03 0.147E-03
   0.636E+02 0.238E+02 -.155E+02   -.893E+02 -.430E+02 0.155E+02   0.258E+02 0.191E+02 -.180E-01   0.559E-04 0.190E-05 -.340E-04
   0.541E+02 0.174E+02 -.277E+01   -.780E+02 -.392E+02 0.288E+01   0.238E+02 0.218E+02 -.110E+00   0.415E-03 -.129E-04 -.416E-04
   0.628E+02 0.228E+02 0.168E+02   -.885E+02 -.419E+02 -.166E+02   0.257E+02 0.191E+02 -.215E+00   0.101E-03 -.985E-06 0.395E-04
   0.530E+02 -.429E+02 0.909E+00   -.825E+02 0.556E+02 -.857E+00   0.295E+02 -.127E+02 -.512E-01   0.119E-03 -.416E-04 -.104E-04
   0.524E+02 -.473E+02 -.331E+02   -.817E+02 0.603E+02 0.331E+02   0.293E+02 -.131E+02 -.285E-01   0.319E-03 0.304E-04 -.141E-03
   0.497E+02 -.497E+02 0.336E+02   -.789E+02 0.629E+02 -.336E+02   0.292E+02 -.132E+02 -.265E-01   0.430E-03 -.201E-04 0.147E-03
   -.524E+02 0.431E+02 -.155E+02   0.819E+02 -.559E+02 0.155E+02   -.295E+02 0.128E+02 -.179E-01   -.295E-04 0.474E-04 -.343E-04
   -.421E+02 0.382E+02 -.277E+01   0.730E+02 -.479E+02 0.288E+01   -.308E+02 0.970E+01 -.110E+00   -.196E-03 0.366E-03 -.413E-04
   -.512E+02 0.430E+02 0.168E+02   0.806E+02 -.557E+02 -.166E+02   -.294E+02 0.127E+02 -.215E+00   -.487E-04 0.879E-04 0.396E-04
   0.106E+02 0.673E+02 0.909E+00   -.687E+01 -.992E+02 -.856E+00   -.376E+01 0.319E+02 -.512E-01   -.232E-04 0.124E-03 -.104E-04
   0.148E+02 0.690E+02 -.331E+02   -.114E+02 -.101E+03 0.331E+02   -.336E+01 0.319E+02 -.285E-01   -.186E-03 0.263E-03 -.141E-03
   0.181E+02 0.679E+02 0.336E+02   -.150E+02 -.998E+02 -.336E+02   -.315E+01 0.319E+02 -.266E-01   -.198E-03 0.383E-03 0.147E-03
   -.111E+02 -.670E+02 -.155E+02   0.746E+01 0.988E+02 0.155E+02   0.369E+01 -.319E+02 -.179E-01   -.262E-04 -.491E-04 -.343E-04
   -.120E+02 -.556E+02 -.277E+01   0.502E+01 0.871E+02 0.288E+01   0.699E+01 -.315E+02 -.110E+00   -.218E-03 -.353E-03 -.416E-04
   -.116E+02 -.658E+02 0.168E+02   0.794E+01 0.976E+02 -.166E+02   0.371E+01 -.318E+02 -.215E+00   -.516E-04 -.875E-04 0.396E-04
   -.859E+02 0.133E+02 0.356E+01   0.114E+03 0.154E+01 -.426E+01   -.284E+02 -.149E+02 0.689E+00   -.140E-03 0.218E-05 0.607E-04
   -.877E+02 0.176E+02 -.231E+02   0.116E+03 -.284E+01 0.218E+02   -.285E+02 -.148E+02 0.136E+01   -.399E-03 -.120E-03 0.110E-03
   -.898E+02 0.200E+02 0.281E+02   0.119E+03 -.530E+01 -.281E+02   -.288E+02 -.147E+02 0.305E-01   -.483E-03 -.324E-03 -.104E-03
   0.861E+02 -.129E+02 -.129E+02   -.115E+03 -.195E+01 0.120E+02   0.285E+02 0.148E+02 0.859E+00   0.898E-04 0.154E-03 0.215E-03
   0.703E+02 0.773E+01 -.147E+01   -.962E+02 -.240E+02 0.963E+00   0.259E+02 0.163E+02 0.514E+00   0.152E-03 -.304E-03 -.756E-04
   0.855E+02 -.118E+02 0.208E+02   -.114E+03 -.299E+01 -.213E+02   0.284E+02 0.148E+02 0.544E+00   0.115E-03 0.221E-03 -.149E-03
   0.314E+02 -.810E+02 0.356E+01   -.585E+02 0.982E+02 -.426E+01   0.271E+02 -.172E+02 0.689E+00   0.681E-04 -.123E-03 0.607E-04
   0.286E+02 -.848E+02 -.231E+02   -.556E+02 0.102E+03 0.218E+02   0.271E+02 -.173E+02 0.136E+01   0.302E-03 -.284E-03 0.110E-03
   0.276E+02 -.878E+02 0.281E+02   -.547E+02 0.105E+03 -.281E+02   0.272E+02 -.176E+02 0.305E-01   0.523E-03 -.257E-03 -.104E-03
   -.319E+02 0.810E+02 -.129E+02   0.590E+02 -.983E+02 0.120E+02   -.271E+02 0.173E+02 0.859E+00   -.178E-03 0.472E-06 0.215E-03
   -.419E+02 0.570E+02 -.147E+01   0.689E+02 -.713E+02 0.963E+00   -.270E+02 0.143E+02 0.514E+00   0.187E-03 0.284E-03 -.755E-04
   -.325E+02 0.800E+02 0.208E+02   0.596E+02 -.972E+02 -.213E+02   -.271E+02 0.172E+02 0.544E+00   -.248E-03 -.118E-04 -.149E-03
   0.545E+02 0.677E+02 0.356E+01   -.558E+02 -.997E+02 -.426E+01   0.135E+01 0.320E+02 0.689E+00   0.722E-04 0.122E-03 0.608E-04
   0.591E+02 0.671E+02 -.231E+02   -.606E+02 -.992E+02 0.218E+02   0.143E+01 0.321E+02 0.136E+01   0.952E-04 0.404E-03 0.110E-03
   0.623E+02 0.678E+02 0.281E+02   -.639E+02 -.100E+03 -.281E+02   0.162E+01 0.323E+02 0.304E-01   -.392E-04 0.580E-03 -.104E-03
   -.542E+02 -.681E+02 -.129E+02   0.556E+02 0.100E+03 0.120E+02   -.142E+01 -.321E+02 0.859E+00   0.887E-04 -.154E-03 0.215E-03
   -.285E+02 -.648E+02 -.147E+01   0.273E+02 0.953E+02 0.963E+00   0.113E+01 -.305E+02 0.514E+00   -.339E-03 0.191E-04 -.755E-04
   -.530E+02 -.681E+02 0.208E+02   0.544E+02 0.100E+03 -.213E+02   -.137E+01 -.320E+02 0.544E+00   0.134E-03 -.208E-03 -.149E-03
   -.300E-03 -.484E-03 0.297E+02   0.218E-03 0.538E-03 -.626E+02   0.891E-04 -.558E-04 0.329E+02   -.235E-06 0.155E-07 0.268E-04
   0.326E-03 -.522E-04 0.104E+03   -.348E-03 0.704E-04 -.137E+03   0.188E-04 -.183E-04 0.328E+02   0.200E-06 -.346E-06 -.685E-03
   0.258E-03 0.505E-03 0.953E+01   -.250E-03 -.559E-03 -.425E+02   -.932E-05 0.540E-04 0.329E+02   -.243E-06 0.677E-07 -.193E-03
   -.263E-04 -.385E-03 -.408E+02   -.492E-04 0.360E-03 0.743E+01   0.802E-04 0.227E-04 0.334E+02   -.145E-06 -.502E-07 0.630E-04
   0.345E-03 0.402E-03 0.482E+02   -.339E-03 -.421E-03 -.810E+02   -.995E-05 0.240E-04 0.327E+02   0.523E-07 -.219E-06 0.302E-03
   0.108E+03 0.474E+02 0.551E+01   -.106E+03 -.482E+02 -.544E+01   -.198E+01 0.781E+00 -.750E-01   0.203E-03 -.135E-03 0.294E-04
   0.116E+03 0.593E+02 -.770E+02   -.115E+03 -.600E+02 0.763E+02   -.185E+01 0.725E+00 0.704E+00   0.636E-05 0.116E-03 0.905E-04
   0.126E+03 0.662E+02 0.963E+02   -.124E+03 -.671E+02 -.954E+02   -.177E+01 0.967E+00 -.904E+00   -.131E-03 0.109E-04 -.158E-03
   -.108E+03 -.480E+02 -.299E+02   0.106E+03 0.488E+02 0.295E+02   0.200E+01 -.758E+00 0.368E+00   0.104E-03 -.559E-04 0.571E-04
   -.145E+03 -.184E+03 -.119E+02   0.142E+03 0.181E+03 0.119E+02   0.302E+01 0.227E+01 0.701E-02   -.174E-03 0.388E-03 -.649E-04
   -.108E+03 -.476E+02 0.409E+02   0.105E+03 0.483E+02 -.404E+02   0.201E+01 -.769E+00 -.511E+00   0.316E-04 -.786E-04 -.379E-05
   -.949E+02 0.697E+02 0.551E+01   0.946E+02 -.676E+02 -.544E+01   0.312E+00 -.210E+01 -.750E-01   0.149E-04 0.244E-03 0.290E-04
   -.110E+03 0.712E+02 -.770E+02   0.109E+03 -.692E+02 0.763E+02   0.297E+00 -.197E+01 0.704E+00   -.104E-03 -.531E-04 0.908E-04
   -.120E+03 0.756E+02 0.963E+02   0.120E+03 -.736E+02 -.954E+02   0.477E-01 -.202E+01 -.904E+00   0.562E-04 -.120E-03 -.158E-03
   0.955E+02 -.693E+02 -.299E+02   -.951E+02 0.672E+02 0.295E+02   -.343E+00 0.211E+01 0.368E+00   -.350E-05 0.119E-03 0.564E-04
   0.231E+03 -.335E+02 -.119E+02   -.228E+03 0.320E+02 0.119E+02   -.347E+01 0.149E+01 0.700E-02   -.248E-03 -.345E-03 -.644E-04
   0.949E+02 -.693E+02 0.409E+02   -.946E+02 0.672E+02 -.404E+02   -.341E+00 0.213E+01 -.511E+00   0.524E-04 0.662E-04 -.356E-05
   -.129E+02 -.117E+03 0.551E+01   0.112E+02 0.116E+03 -.544E+01   0.166E+01 0.132E+01 -.750E-01   -.219E-03 -.108E-03 0.289E-04
   -.685E+01 -.130E+03 -.770E+02   0.529E+01 0.129E+03 0.763E+02   0.155E+01 0.124E+01 0.704E+00   0.977E-04 -.638E-04 0.911E-04
   -.546E+01 -.142E+03 0.963E+02   0.372E+01 0.141E+03 -.954E+02   0.172E+01 0.105E+01 -.904E+00   0.750E-04 0.109E-03 -.158E-03
   0.123E+02 0.117E+03 -.299E+02   -.106E+02 -.116E+03 0.295E+02   -.166E+01 -.135E+01 0.368E+00   -.101E-03 -.627E-04 0.570E-04
   -.867E+02 0.217E+03 -.119E+02   0.863E+02 -.213E+03 0.119E+02   0.450E+00 -.375E+01 0.703E-02   0.422E-03 -.430E-04 -.651E-04
   0.126E+02 0.117E+03 0.409E+02   -.109E+02 -.116E+03 -.404E+02   -.167E+01 -.136E+01 -.511E+00   -.838E-04 0.114E-04 -.415E-05
   0.349E-03 0.718E-03 -.110E+03   -.343E-03 -.708E-03 0.110E+03   -.603E-05 -.158E-04 0.609E+00   0.807E-06 0.225E-06 -.431E-04
   -.118E-03 -.623E-03 0.716E+01   0.139E-03 0.608E-03 -.590E+01   -.154E-04 0.181E-04 -.126E+01   0.106E-06 -.438E-06 -.277E-03
   0.941E-03 0.827E-03 -.329E+02   -.922E-03 -.808E-03 0.332E+02   -.155E-04 -.171E-04 -.368E+00   0.223E-06 0.500E-06 -.152E-03
   -.104E-02 0.670E-04 0.233E+01   0.101E-02 -.501E-04 -.326E+01   0.355E-04 -.181E-04 0.906E+00   0.620E-06 0.516E-06 0.127E-03
   -.853E-03 -.594E-03 0.993E+02   0.821E-03 0.585E-03 -.982E+02   0.277E-04 0.113E-04 -.112E+01   0.208E-06 -.172E-06 0.182E-03
   -.153E-02 0.218E-03 0.708E+02   0.149E-02 -.221E-03 -.707E+02   0.307E-04 -.702E-05 -.124E+00   0.213E-06 -.791E-06 -.742E-04
   -.372E-03 -.677E-03 -.713E+02   0.351E-03 0.657E-03 0.711E+02   0.159E-04 0.156E-04 0.169E+00   -.657E-07 -.334E-06 0.748E-04
   -.422E-04 -.502E-03 -.105E+03   0.498E-04 0.463E-03 0.104E+03   -.312E-05 0.347E-04 0.102E+01   -.234E-07 -.382E-06 -.421E-03
   -.117E-02 0.254E-03 0.135E+01   0.114E-02 -.236E-03 -.391E+00   0.284E-04 -.177E-04 -.955E+00   0.121E-06 -.208E-06 0.846E-04
   0.158E-02 -.149E-04 0.345E+02   -.156E-02 -.488E-05 -.349E+02   -.193E-04 0.214E-04 0.416E+00   0.126E-06 0.200E-06 0.228E-03
   0.355E-03 -.861E-03 -.105E+02   -.338E-03 0.818E-03 0.938E+01   -.157E-04 0.402E-04 0.110E+01   0.358E-06 -.485E-06 0.303E-03
   0.675E-03 -.130E-03 0.110E+03   -.647E-03 0.129E-03 -.109E+03   -.236E-04 0.563E-05 -.568E+00   0.760E-07 0.188E-06 -.453E-04
   0.957E+01 0.419E+02 0.172E+01   -.106E+02 -.411E+02 -.157E+01   0.990E+00 -.741E+00 -.139E+00   -.129E-06 0.331E-03 0.354E-04
   0.146E+02 0.459E+02 -.235E+02   -.156E+02 -.451E+02 0.233E+02   0.100E+01 -.828E+00 0.155E+00   0.376E-04 0.524E-04 -.847E-04
   0.161E+02 0.478E+02 0.260E+02   -.170E+02 -.468E+02 -.255E+02   0.933E+00 -.940E+00 -.501E+00   -.760E-04 -.723E-04 0.755E-04
   -.933E+01 -.417E+02 -.123E+02   0.103E+02 0.409E+02 0.122E+02   -.101E+01 0.805E+00 0.114E+00   -.117E-04 0.168E-03 0.412E-04
   -.385E+02 -.285E+02 -.224E+01   0.407E+02 0.280E+02 0.245E+01   -.216E+01 0.483E+00 -.202E+00   -.209E-04 -.373E-03 -.348E-04
   -.958E+01 -.413E+02 0.165E+02   0.106E+02 0.405E+02 -.162E+02   -.103E+01 0.843E+00 -.368E+00   -.273E-04 0.102E-03 -.261E-04
   -.411E+02 -.127E+02 0.172E+01   0.409E+02 0.114E+02 -.158E+01   0.147E+00 0.123E+01 -.139E+00   -.286E-03 -.167E-03 0.355E-04
   -.471E+02 -.103E+02 -.235E+02   0.468E+02 0.904E+01 0.233E+02   0.216E+00 0.128E+01 0.155E+00   -.637E-04 0.611E-05 -.846E-04
   -.494E+02 -.994E+01 0.260E+02   0.491E+02 0.868E+01 -.255E+02   0.348E+00 0.128E+01 -.500E+00   0.101E-03 -.293E-04 0.757E-04
   0.408E+02 0.128E+02 -.123E+02   -.406E+02 -.115E+02 0.122E+02   -.193E+00 -.127E+01 0.114E+00   -.140E-03 -.940E-04 0.413E-04
   0.440E+02 -.191E+02 -.224E+01   -.446E+02 0.213E+02 0.245E+01   0.661E+00 -.211E+01 -.201E+00   0.333E-03 0.168E-03 -.347E-04
   0.406E+02 0.124E+02 0.165E+02   -.404E+02 -.111E+02 -.162E+02   -.214E+00 -.131E+01 -.368E+00   -.757E-04 -.739E-04 -.261E-04
   0.315E+02 -.292E+02 0.172E+01   -.303E+02 0.297E+02 -.157E+01   -.114E+01 -.487E+00 -.139E+00   0.287E-03 -.165E-03 0.358E-04
   0.325E+02 -.356E+02 -.235E+02   -.313E+02 0.360E+02 0.233E+02   -.122E+01 -.454E+00 0.155E+00   0.263E-04 -.584E-04 -.849E-04
   0.333E+02 -.379E+02 0.260E+02   -.321E+02 0.382E+02 -.255E+02   -.128E+01 -.337E+00 -.501E+00   -.250E-04 0.102E-03 0.756E-04
   -.315E+02 0.289E+02 -.123E+02   0.303E+02 -.294E+02 0.122E+02   0.120E+01 0.470E+00 0.114E+00   0.151E-03 -.738E-04 0.416E-04
   -.541E+01 0.476E+02 -.224E+01   0.388E+01 -.493E+02 0.245E+01   0.150E+01 0.163E+01 -.202E+00   -.312E-03 0.205E-03 -.347E-04
   -.310E+02 0.290E+02 0.165E+02   0.298E+02 -.294E+02 -.162E+02   0.125E+01 0.472E+00 -.368E+00   0.102E-03 -.275E-04 -.262E-04
   -.109E-05 0.264E-04 -.786E+02   -.776E-05 -.227E-04 0.865E+02   0.669E-05 -.420E-05 -.787E+01   -.393E-07 0.421E-08 -.465E-05
   -.105E-04 -.130E-03 -.953E+02   0.230E-04 0.143E-03 0.103E+03   -.136E-04 -.121E-04 -.787E+01   -.418E-07 -.181E-07 0.379E-04
   -.242E-05 0.825E-04 -.732E+02   -.183E-05 -.876E-04 0.810E+02   0.388E-05 0.464E-05 -.784E+01   -.204E-08 -.203E-07 0.227E-04
   -.950E-04 -.448E-04 -.761E+02   0.111E-03 0.411E-04 0.839E+02   -.178E-04 0.329E-05 -.786E+01   -.415E-07 0.509E-10 0.911E-05
   0.171E-04 -.201E-05 -.663E+02   -.611E-05 -.138E-06 0.742E+02   -.114E-04 0.246E-05 -.788E+01   0.231E-07 -.446E-07 -.557E-04
 -----------------------------------------------------------------------------------------------
   -.439E-03 -.291E-03 -.123E+03   0.144E-13 0.188E-12 -.696E-12   0.352E-03 0.283E-03 0.123E+03   0.208E-05 -.140E-05 -.243E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83992      0.68372      0.42376         0.007224     -0.013184      0.002426
      2.83331      0.66256      7.35280        -0.003007     -0.013939      0.024672
      2.90899      0.71934     14.23113        -0.009412     -0.022356     -0.016119
      1.86149      7.53048      6.38442         0.010699      0.014255      0.004616
      2.09536      7.59592     13.27072        -0.006184     -0.012920     -0.040592
      1.88177      7.55264     20.19779        -0.011890     -0.000137      0.004398
      7.54010      2.11758      0.42377         0.007792      0.012900      0.002470
      7.56172      2.12243      7.35281         0.013575      0.004348      0.024642
      7.47470      2.15958     14.23113         0.024053      0.003012     -0.016160
     -2.67626      6.11926      6.38442        -0.017687      0.002112      0.004577
     -2.84987      6.28909     13.27072         0.014277      0.001124     -0.040600
     -2.70559      6.12575     20.19779         0.006064     -0.010266      0.004374
      3.94823      5.47111      0.42376        -0.015028      0.000325      0.002416
      3.93321      5.48742      7.35281        -0.010557      0.009591      0.024664
      3.94455      5.39349     14.23113        -0.014638      0.019345     -0.016161
      0.81478      2.89507      6.38442         0.007022     -0.016377      0.004569
      0.75450      2.65981     13.27072        -0.008100      0.011809     -0.040600
      0.82382      2.86643     20.19779         0.005817      0.010361      0.004433
      1.94658      7.59821      3.88524        -0.013563     -0.003850     -0.005243
      2.13921      7.63151     10.80716        -0.019529     -0.017057      0.038234
      1.93002      7.57910     17.69651         0.003872      0.014986     -0.003116
      2.90519      0.72828      2.92583         0.004492     -0.018106     -0.006029
      2.96452      0.75363      9.85744        -0.018506     -0.012621      0.020179
      2.90653      0.70359     16.73717         0.015661     -0.017359     -0.026260
     -2.77747      6.15910      3.88524         0.010119     -0.009848     -0.005214
     -2.90262      6.30927     10.80716         0.024536     -0.008357      0.038231
     -2.75263      6.15431     17.69651        -0.014872     -0.004222     -0.003053
      7.46886      2.15183      2.92583         0.013422      0.012984     -0.006084
      7.41724      2.19053      9.85744         0.020161     -0.009697      0.020179
      7.48957      2.16534     16.73717         0.007212      0.022267     -0.026281
      0.83088      2.78751      3.88524         0.003436      0.013656     -0.005275
      0.76340      2.60404     10.80716        -0.005006      0.025444      0.038250
      0.82261      2.81141     17.69651         0.011019     -0.010849     -0.003147
      3.95419      5.39231      2.92583        -0.017962      0.005121     -0.006111
      3.94648      5.32825      9.85744        -0.001632      0.022346      0.020257
      3.93213      5.40349     16.73717        -0.022851     -0.004871     -0.026232
     -0.84659      4.02772      1.67183         0.010529      0.003102      0.000864
     -0.84538      4.03275      8.61578        -0.023815      0.006026     -0.000558
     -0.84883      4.03881     15.46056        -0.034061     -0.006608      0.001886
      5.62040      4.24816      5.13977         0.018359      0.020424      0.000254
      5.58782      4.30384     12.04079        -0.039970     -0.031577     -0.005168
      5.62010      4.24712     18.94074         0.015798      0.020534      0.000845
      1.71127      5.52537      1.67183        -0.008059      0.007612      0.000855
      1.70630      5.52390      8.61577         0.006690     -0.023616     -0.000532
      1.70278      5.51789     15.46056         0.022729     -0.026169      0.001890
      3.06294      2.74334      5.13977        -0.026865      0.005679      0.000252
      3.03101      2.68727     12.04079         0.047330     -0.018833     -0.005165
      3.06399      2.74361     18.94074        -0.025596      0.003370      0.000848
     -0.86468      6.99172      1.67183        -0.002582     -0.010744      0.000877
     -0.86092      6.98816      8.61577         0.017103      0.017653     -0.000545
     -0.85396      6.98812     15.46056         0.011309      0.032772      0.001877
      5.64489      1.28092      5.13977         0.008507     -0.026088      0.000256
      5.70941      1.28130     12.04079        -0.007332      0.050380     -0.005164
      5.64414      1.28169     18.94074         0.009896     -0.023929      0.000838
      5.02646      1.03059      1.62965        -0.005081     -0.012969     -0.003544
      5.04700      1.02207      8.52441        -0.028398     -0.012617     -0.028920
      5.05869      1.02074     15.47237        -0.023796     -0.001976      0.031593
     -0.25069      7.24338      5.08282        -0.000874      0.004975     -0.028113
     -0.06768      7.22051     12.00740         0.007794      0.017249      0.010770
     -0.24860      7.24288     18.90780         0.001971      0.000706      0.018665
      6.14641      3.83774      1.62965         0.013627      0.002191     -0.003569
      6.14352      3.85979      8.52440         0.024943     -0.018097     -0.028920
      6.13882      3.87058     15.47237         0.013604     -0.019616      0.031588
     -1.37153      4.43362      5.08281        -0.003854     -0.003254     -0.028117
     -1.44323      4.60355     12.00740        -0.018884     -0.001853      0.010778
     -1.37214      4.43568     18.90780        -0.001439      0.001240      0.018669
      3.15537      3.40407      1.62965        -0.008695      0.010857     -0.003554
      3.13773      3.39054      8.52440         0.003203      0.030717     -0.028912
      3.13073      3.38108     15.47237         0.010177      0.021607      0.031591
      1.62221      4.86782      5.08282         0.004742     -0.001686     -0.028123
      1.51090      4.72077     12.00740         0.011064     -0.015477      0.010775
      1.62073      4.86627     18.90780        -0.000381     -0.001997      0.018666
      0.00000     -0.00000      1.89806         0.000008     -0.000002     -0.003792
     -4.77607      8.27241     15.80732        -0.000002     -0.000000     -0.001717
     -0.00000      0.00000      5.36621        -0.000000      0.000001     -0.001839
      0.00000     -0.00000      8.75983         0.000005     -0.000003     -0.012049
     -0.00000      0.00000     19.16698        -0.000004      0.000004     -0.007431
      1.19636      2.07162      1.65236         0.002218     -0.004336     -0.000841
      1.19151      2.05979      8.51066        -0.002085     -0.006958     -0.005666
      1.19001      2.03135     15.52755        -0.000582     -0.011592      0.006419
      3.58143      6.20132      5.08975         0.000056     -0.005350     -0.010171
      3.48502      5.91083     12.03609        -0.013881     -0.011132      0.001133
      3.57687      6.19807     18.95176         0.000614      0.000205      0.008321
      7.15991      0.00027      1.65236         0.002650      0.004098     -0.000831
      7.17257      0.00197      8.51066         0.007095      0.001687     -0.005656
      7.19796      0.01490     15.52755         0.010331      0.005289      0.006407
      2.39093      0.00095      5.08975         0.004605      0.002720     -0.010170
      2.69071      0.06270     12.03609         0.016584     -0.006458      0.001126
      2.39603     -0.00137     18.95176        -0.000481      0.000413      0.008332
     -3.58019      6.20052      1.65236        -0.004871      0.000247     -0.000834
     -3.58800      6.21064      8.51066        -0.005002      0.005294     -0.005664
     -3.61188      6.22616     15.52755        -0.009745      0.006306      0.006413
     -1.19629      2.07014      5.08975        -0.004654      0.002624     -0.010168
     -1.39965      2.29888     12.03609        -0.002706      0.017579      0.001115
     -1.19682      2.07571     18.95176        -0.000117     -0.000631      0.008327
     -0.00000      5.51494      6.81599         0.000001     -0.000005      0.008034
     -0.00000      5.51494     13.80338         0.000006      0.000003      0.002293
     -0.00000      5.51494     20.67807         0.000004      0.000002     -0.000323
      4.77608      2.75747      6.79618        -0.000001     -0.000001     -0.023471
      4.77608      2.75747     13.79393        -0.000003      0.000002      0.024313
      4.77608      2.75747     20.65648        -0.000004     -0.000011      0.020921
      4.77608      2.75747      3.38034        -0.000005     -0.000005     -0.009108
      4.77608      2.75747     10.25061         0.000005     -0.000005     -0.022870
      4.77608      2.75747     17.24983        -0.000005     -0.000000      0.003860
      0.00000      5.51494      3.35848        -0.000000      0.000002     -0.004127
      0.00000      5.51494     10.25090         0.000002     -0.000004     -0.020827
     -0.00000      5.51494     17.21655         0.000005      0.000005      0.016114
      3.67263      0.25049      1.66282         0.002464      0.044691      0.002204
      3.68959      0.24936      8.57577         0.043332      0.013406     -0.008962
      3.70049      0.25046     15.48918         0.025755      0.001291      0.003786
      1.10386      8.02090      5.11754        -0.001551      0.004787     -0.002931
      1.27413      8.03920     12.03149         0.021485     -0.031255      0.004344
      1.10563      8.02165     18.94017         0.000032     -0.004481     -0.000844
      7.49891      3.05534      1.66282        -0.039676     -0.020360      0.002245
      7.49141      3.07059      8.57577        -0.033134      0.030686     -0.008927
      7.48501      3.07949     15.48918        -0.013996      0.021674      0.003843
     -2.72216      5.21793      5.11754        -0.003422     -0.003685     -0.002919
     -2.82314      5.35624     12.03149         0.016398      0.034193      0.004352
     -2.72369      5.21909     18.94017         0.003660      0.002446     -0.000858
      3.15669      4.96657      1.66281         0.037549     -0.024405      0.002325
      3.14724      4.95245      8.57577        -0.010039     -0.044175     -0.009058
      3.14274      4.94246     15.48918        -0.011780     -0.022996      0.003783
      1.61829      3.30599      5.11754         0.004938     -0.001116     -0.002834
      1.54901      3.14938     12.03149        -0.037840     -0.002833      0.004323
      1.61806      3.30408     18.94017        -0.003934      0.002188     -0.000857
     -0.00000      0.00000      6.34389        -0.000002     -0.000000      0.015651
      0.00000     -0.00000      9.73504        -0.000001      0.000001      0.016953
     -0.00000      0.00000     20.14623         0.000000     -0.000000     -0.017333
     -4.77608      8.27241      2.87639        -0.000001     -0.000000      0.000094
     -4.77607      8.27241     16.78629         0.000000      0.000000      0.039005
 -----------------------------------------------------------------------------------
    total drift:                               -0.000085     -0.000010      0.002685


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.84557088 eV

  energy  without entropy=     -926.84557088  energy(sigma->0) =     -926.84557088
 
 d Force = 0.1971308E-05[-0.487E-06, 0.443E-05]  d Energy = 0.2672547E-05-0.701E-06
 d Force =-0.6346083E-01[-0.635E-01,-0.634E-01]  d Ewald  =-0.6346083E-01 0.298E-09


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60905.95 KBytes
  max/ min on nodes  :       5700.32       4750.25

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    6.88: real time    6.92


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4122
 total energy-change (2. order) :-0.3035493E-03  (-0.6901433E-01)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1673577 magnetization 

 Broyden mixing:
  rms(total) = 0.19887E-01    rms(broyden)= 0.19784E-01
  rms(prec ) = 0.20248E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.91037653
  -Hartree energ DENC   =    -17763.21359401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09211801
  PAW double counting   =    101121.16373089  -101115.29286030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.60914603
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84587441 eV

  energy without entropy =     -926.84587441  energy(sigma->0) =     -926.84587441


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




----------------------------------------- Iteration   32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.1596764E-02  (-0.1900736E-02)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1672147 magnetization 

 Broyden mixing:
  rms(total) = 0.76405E-02    rms(broyden)= 0.76075E-02
  rms(prec ) = 0.80607E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9492
  0.9492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.91037653
  -Hartree energ DENC   =    -17763.15905077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09074239
  PAW double counting   =    101117.99254019  -101112.11973122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.66584879
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84747118 eV

  energy without entropy =     -926.84747118  energy(sigma->0) =     -926.84747118


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




----------------------------------------- Iteration   32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.28: real time    1.29

 eigenvalue-minimisations  :  5098
 total energy-change (2. order) : 0.1664764E-03  (-0.6018844E-04)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1670626 magnetization 

 Broyden mixing:
  rms(total) = 0.49107E-02    rms(broyden)= 0.49061E-02
  rms(prec ) = 0.51963E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6310
  1.0612  2.2008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.91037653
  -Hartree energ DENC   =    -17763.16510801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09218517
  PAW double counting   =    101117.41197970  -101111.53635014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.66388845
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84730470 eV

  energy without entropy =     -926.84730470  energy(sigma->0) =     -926.84730470


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




----------------------------------------- Iteration   32(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.15: real time    1.16

 eigenvalue-minimisations  :  4259
 total energy-change (2. order) : 0.3030033E-04  (-0.4545053E-04)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1667934 magnetization 

 Broyden mixing:
  rms(total) = 0.17877E-02    rms(broyden)= 0.17851E-02
  rms(prec ) = 0.19047E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2909
  2.1388  0.9861  0.7476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.91037653
  -Hartree energ DENC   =    -17763.18446035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09455564
  PAW double counting   =    101116.33892529  -101110.45883080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.65134121
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84727440 eV

  energy without entropy =     -926.84727440  energy(sigma->0) =     -926.84727440


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




----------------------------------------- Iteration   32(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.02: real time    1.03
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.43: real time    1.43

 eigenvalue-minimisations  :  5777
 total energy-change (2. order) : 0.1127148E-04  (-0.2386502E-05)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1667902 magnetization 

 Broyden mixing:
  rms(total) = 0.99550E-03    rms(broyden)= 0.99530E-03
  rms(prec ) = 0.10611E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4022
  2.1884  0.9079  1.2562  1.2562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.91037653
  -Hartree energ DENC   =    -17763.17573789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09405695
  PAW double counting   =    101116.20744131  -101110.32708777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.65981275
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84726313 eV

  energy without entropy =     -926.84726313  energy(sigma->0) =     -926.84726313


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




----------------------------------------- Iteration   32(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.28: real time    1.29

 eigenvalue-minimisations  :  4934
 total energy-change (2. order) : 0.5519541E-07  (-0.2955161E-05)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1668706 magnetization 

 Broyden mixing:
  rms(total) = 0.48381E-03    rms(broyden)= 0.48304E-03
  rms(prec ) = 0.52238E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3751
  2.3747  1.0968  1.0968  1.1537  1.1537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.91037653
  -Hartree energ DENC   =    -17763.16402631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09344213
  PAW double counting   =    101115.86862956  -101109.98739320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.67179229
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84726307 eV

  energy without entropy =     -926.84726307  energy(sigma->0) =     -926.84726307


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




----------------------------------------- Iteration   32(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    1.09

 eigenvalue-minimisations  :  3933
 total energy-change (2. order) : 0.4275498E-06  (-0.5594242E-06)
 number of electron     855.9999944 magnetization 
 augmentation part      122.1668706 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48560.91037653
  -Hartree energ DENC   =    -17763.16615174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09369054
  PAW double counting   =    101115.85683706  -101109.97541113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.67010441
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84726265 eV

  energy without entropy =     -926.84726265  energy(sigma->0) =     -926.84726265


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




 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 -71.2770       2 -71.5748       3 -71.6649       4 -71.3875       5 -71.9079
       6 -71.2935       7 -71.2770       8 -71.5748       9 -71.6649      10 -71.3875
      11 -71.9080      12 -71.2935      13 -71.2770      14 -71.5748      15 -71.6649
      16 -71.3875      17 -71.9080      18 -71.2935      19 -71.3399      20 -71.9355
      21 -71.3741      22 -71.2539      23 -71.6638      24 -71.5141      25 -71.3399
      26 -71.9355      27 -71.3741      28 -71.2539      29 -71.6638      30 -71.5141
      31 -71.3399      32 -71.9355      33 -71.3741      34 -71.2539      35 -71.6638
      36 -71.5140      37 -71.4987      38 -71.8534      39 -71.8277      40 -71.5926
      41 -72.1808      42 -71.5723      43 -71.4988      44 -71.8534      45 -71.8277
      46 -71.5926      47 -72.1808      48 -71.5723      49 -71.4988      50 -71.8534
      51 -71.8277      52 -71.5926      53 -72.1808      54 -71.5724      55 -71.4686
      56 -71.8094      57 -71.7738      58 -71.5646      59 -72.2893      60 -71.5431
      61 -71.4686      62 -71.8094      63 -71.7738      64 -71.5646      65 -72.2893
      66 -71.5431      67 -71.4686      68 -71.8094      69 -71.7738      70 -71.5646
      71 -72.2893      72 -71.5431      73 -70.9445      74 -71.1705      75 -71.0495
      76 -71.4062      77 -71.0131      78 -44.3576      79 -44.6590      80 -44.5892
      81 -44.4594      82 -45.3152      83 -44.4277      84 -44.3576      85 -44.6590
      86 -44.5892      87 -44.4594      88 -45.3153      89 -44.4277      90 -44.3576
      91 -44.6590      92 -44.5892      93 -44.4594      94 -45.3152      95 -44.4277
      96 -44.8941      97 -45.2283      98 -44.7075      99 -44.7680     100 -45.1168
     101 -44.6227     102 -44.7216     103 -45.1952     104 -44.8333     105 -44.6224
     106 -45.1431     107 -44.7840     108 -86.3114     109 -86.6572     110 -86.6259
     111 -86.4077     112 -87.0109     113 -86.3830     114 -86.3114     115 -86.6572
     116 -86.6259     117 -86.4077     118 -87.0109     119 -86.3829     120 -86.3114
     121 -86.6572     122 -86.6259     123 -86.4077     124 -87.0109     125 -86.3829
     126 -35.7877     127 -36.2536     128 -35.7150     129 -35.6701     130 -35.8308
 
 
 
 E-fermi :   2.2652     XC(G=0):  -9.9341     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4471      2.00000
      2     -36.4464      2.00000
      3     -36.4464      2.00000
      4     -36.3468      2.00000
      5     -36.3034      2.00000
      6     -36.2694      2.00000
      7     -36.2319      2.00000
      8     -36.0018      2.00000
      9     -35.9467      2.00000
     10     -35.9015      2.00000
     11     -35.8920      2.00000
     12     -35.8299      2.00000
     13     -35.8178      2.00000
     14     -35.7887      2.00000
     15     -35.7857      2.00000
     16     -35.7857      2.00000
     17     -35.7418      2.00000
     18     -35.7406      2.00000
     19     -35.7194      2.00000
     20     -35.7159      2.00000
     21     -35.7159      2.00000
     22     -35.5846      2.00000
     23     -35.5818      2.00000
     24     -35.5818      2.00000
     25     -35.5539      2.00000
     26     -35.5512      2.00000
     27     -35.5512      2.00000
     28     -35.4832      2.00000
     29     -35.4805      2.00000
     30     -35.4805      2.00000
     31     -18.6712      2.00000
     32     -18.6712      2.00000
     33     -18.6577      2.00000
     34     -18.4096      2.00000
     35     -18.3609      2.00000
     36     -18.3609      2.00000
     37     -18.3562      2.00000
     38     -18.2895      2.00000
     39     -18.2895      2.00000
     40     -18.1377      2.00000
     41     -18.1110      2.00000
     42     -18.0816      2.00000
     43     -18.0816      2.00000
     44     -18.0516      2.00000
     45     -18.0516      2.00000
     46     -18.0046      2.00000
     47     -17.9238      2.00000
     48     -17.9238      2.00000
     49     -17.8036      2.00000
     50     -17.7460      2.00000
     51     -17.7381      2.00000
     52     -17.7381      2.00000
     53     -17.6045      2.00000
     54     -17.5811      2.00000
     55     -17.5400      2.00000
     56     -17.5380      2.00000
     57     -17.5380      2.00000
     58     -17.4923      2.00000
     59     -17.4923      2.00000
     60     -17.4380      2.00000
     61     -17.4380      2.00000
     62     -17.3957      2.00000
     63     -17.3957      2.00000
     64     -17.3448      2.00000
     65     -17.2850      2.00000
     66     -17.2841      2.00000
     67     -17.2841      2.00000
     68     -17.2469      2.00000
     69     -17.2469      2.00000
     70     -17.2386      2.00000
     71     -17.2247      2.00000
     72     -17.1988      2.00000
     73     -17.1433      2.00000
     74     -17.1195      2.00000
     75     -17.1173      2.00000
     76     -17.1173      2.00000
     77     -17.0935      2.00000
     78     -17.0935      2.00000
     79     -17.0921      2.00000
     80     -17.0526      2.00000
     81     -17.0444      2.00000
     82     -17.0444      2.00000
     83     -17.0186      2.00000
     84     -17.0186      2.00000
     85     -16.9996      2.00000
     86     -16.9996      2.00000
     87     -16.9890      2.00000
     88     -16.9821      2.00000
     89     -16.9821      2.00000
     90     -16.9508      2.00000
     91     -16.9347      2.00000
     92     -16.9347      2.00000
     93     -16.9296      2.00000
     94     -16.9201      2.00000
     95     -16.8981      2.00000
     96     -16.8981      2.00000
     97     -16.8855      2.00000
     98     -16.8855      2.00000
     99     -16.8677      2.00000
    100     -16.8603      2.00000
    101     -16.8589      2.00000
    102     -16.8589      2.00000
    103     -16.8271      2.00000
    104     -16.8271      2.00000
    105     -16.8092      2.00000
    106     -16.8084      2.00000
    107     -16.8084      2.00000
    108     -16.7891      2.00000
    109     -16.7739      2.00000
    110     -16.7589      2.00000
    111     -16.7589      2.00000
    112     -16.7430      2.00000
    113     -16.7271      2.00000
    114     -16.7271      2.00000
    115     -16.7248      2.00000
    116     -16.7137      2.00000
    117     -16.7137      2.00000
    118     -16.7040      2.00000
    119     -16.7040      2.00000
    120     -16.6781      2.00000
    121     -16.6781      2.00000
    122     -16.6447      2.00000
    123     -16.6447      2.00000
    124     -16.6208      2.00000
    125     -16.6154      2.00000
    126     -16.6044      2.00000
    127     -16.6044      2.00000
    128     -16.5893      2.00000
    129     -16.5893      2.00000
    130     -16.5866      2.00000
    131     -16.5096      2.00000
    132     -16.5096      2.00000
    133     -16.4910      2.00000
    134     -16.4716      2.00000
    135     -16.4716      2.00000
    136     -16.4473      2.00000
    137     -16.3916      2.00000
    138     -16.3916      2.00000
    139     -15.8218      2.00000
    140     -15.8218      2.00000
    141     -15.8023      2.00000
    142     -15.7098      2.00000
    143     -15.7098      2.00000
    144     -15.6837      2.00000
    145     -15.5034      2.00000
    146     -15.5034      2.00000
    147     -15.5000      2.00000
    148     -15.4588      2.00000
    149     -15.4388      2.00000
    150     -15.4388      2.00000
    151     -15.4197      2.00000
    152     -15.4157      2.00000
    153     -15.4157      2.00000
    154     -15.3359      2.00000
    155     -15.3251      2.00000
    156     -15.3251      2.00000
    157     -15.2776      2.00000
    158     -15.2636      2.00000
    159     -15.2636      2.00000
    160     -15.2353      2.00000
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    162     -15.2316      2.00000
    163     -15.2295      2.00000
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    166     -15.1846      2.00000
    167     -15.1815      2.00000
    168     -15.1815      2.00000
    169     -15.1368      2.00000
    170     -15.1368      2.00000
    171     -15.1169      2.00000
    172     -15.1040      2.00000
    173     -15.1040      2.00000
    174     -15.0755      2.00000
    175     -15.0180      2.00000
    176     -15.0153      2.00000
    177     -15.0153      2.00000
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    179     -14.9930      2.00000
    180     -14.9846      2.00000
    181     -14.9727      2.00000
    182     -14.9727      2.00000
    183     -14.9721      2.00000
    184     -14.9365      2.00000
    185     -14.8969      2.00000
    186     -14.8929      2.00000
    187     -14.8929      2.00000
    188     -14.8760      2.00000
    189     -14.8760      2.00000
    190     -14.8622      2.00000
    191     -14.8001      2.00000
    192     -14.8001      2.00000
    193     -14.7877      2.00000
    194     -14.7173      2.00000
    195     -14.6223      2.00000
    196     -14.5775      2.00000
    197     -14.4948      2.00000
    198      -5.6029      2.00000
    199      -5.3407      2.00000
    200      -5.3407      2.00000
    201      -5.2101      2.00000
    202      -5.1670      2.00000
    203      -5.0151      2.00000
    204      -5.0151      2.00000
    205      -4.9881      2.00000
    206      -4.9653      2.00000
    207      -4.9653      2.00000
    208      -4.8586      2.00000
    209      -4.7752      2.00000
    210      -4.7752      2.00000
    211      -4.7150      2.00000
    212      -4.7150      2.00000
    213      -4.6878      2.00000
    214      -4.6310      2.00000
    215      -4.6310      2.00000
    216      -3.4034      2.00000
    217      -3.4034      2.00000
    218      -3.3964      2.00000
    219      -3.2865      2.00000
    220      -3.1354      2.00000
    221      -3.1354      2.00000
    222      -3.1270      2.00000
    223      -3.1158      2.00000
    224      -3.1158      2.00000
    225      -3.0803      2.00000
    226      -3.0198      2.00000
    227      -2.9838      2.00000
    228      -2.9838      2.00000
    229      -2.9777      2.00000
    230      -2.9728      2.00000
    231      -2.9728      2.00000
    232      -2.8774      2.00000
    233      -2.8730      2.00000
    234      -2.8730      2.00000
    235      -2.8580      2.00000
    236      -2.8312      2.00000
    237      -2.8312      2.00000
    238      -2.7925      2.00000
    239      -2.7925      2.00000
    240      -2.7776      2.00000
    241      -2.7602      2.00000
    242      -2.7012      2.00000
    243      -2.7012      2.00000
    244      -2.6964      2.00000
    245      -2.6844      2.00000
    246      -2.6610      2.00000
    247      -2.6610      2.00000
    248      -2.6546      2.00000
    249      -2.6036      2.00000
    250      -2.6036      2.00000
    251      -2.5834      2.00000
    252      -2.5714      2.00000
    253      -2.5714      2.00000
    254      -2.5173      2.00000
    255      -2.5108      2.00000
    256      -2.4812      2.00000
    257      -2.4812      2.00000
    258      -2.4238      2.00000
    259      -2.3952      2.00000
    260      -2.3952      2.00000
    261      -2.3836      2.00000
    262      -2.3836      2.00000
    263      -2.3749      2.00000
    264      -2.3424      2.00000
    265      -2.3301      2.00000
    266      -2.3301      2.00000
    267      -2.2385      2.00000
    268      -2.2329      2.00000
    269      -2.2329      2.00000
    270      -2.2078      2.00000
    271      -2.2078      2.00000
    272      -2.1364      2.00000
    273      -1.9488      2.00000
    274      -1.6597      2.00000
    275      -1.4417      2.00000
    276      -1.3243      2.00000
    277      -1.2294      2.00000
    278      -1.2294      2.00000
    279      -1.0956      2.00000
    280      -1.0561      2.00000
    281      -0.9995      2.00000
    282      -0.9423      2.00000
    283      -0.9423      2.00000
    284      -0.9028      2.00000
    285      -0.8819      2.00000
    286      -0.8658      2.00000
    287      -0.8186      2.00000
    288      -0.8186      2.00000
    289      -0.7921      2.00000
    290      -0.7921      2.00000
    291      -0.7734      2.00000
    292      -0.7324      2.00000
    293      -0.7324      2.00000
    294      -0.7166      2.00000
    295      -0.6499      2.00000
    296      -0.6499      2.00000
    297      -0.6405      2.00000
    298      -0.6405      2.00000
    299      -0.5786      2.00000
    300      -0.5695      2.00000
    301      -0.5695      2.00000
    302      -0.5610      2.00000
    303      -0.5289      2.00000
    304      -0.5289      2.00000
    305      -0.4968      2.00000
    306      -0.4778      2.00000
    307      -0.4778      2.00000
    308      -0.4542      2.00000
    309      -0.4542      2.00000
    310      -0.4431      2.00000
    311      -0.4233      2.00000
    312      -0.3976      2.00000
    313      -0.3513      2.00000
    314      -0.3513      2.00000
    315      -0.3198      2.00000
    316      -0.3197      2.00000
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    492       9.4442      0.00000
    493       9.4717      0.00000
    494       9.4913      0.00000
    495       9.5032      0.00000
    496       9.5106      0.00000
    497       9.5185      0.00000
    498       9.5329      0.00000
    499       9.5381      0.00000
    500       9.5620      0.00000
    501       9.5679      0.00000
    502       9.5760      0.00000
    503       9.5864      0.00000
    504       9.6091      0.00000
    505       9.6194      0.00000
    506       9.6294      0.00000
    507       9.6480      0.00000
    508       9.6529      0.00000
    509       9.6641      0.00000
    510       9.6859      0.00000
    511       9.6875      0.00000
    512       9.7108      0.00000
    513       9.7159      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4468      2.00000
      2     -36.4466      2.00000
      3     -36.4465      2.00000
      4     -36.3468      2.00000
      5     -36.3034      2.00000
      6     -36.2694      2.00000
      7     -36.2319      2.00000
      8     -36.0018      2.00000
      9     -35.9467      2.00000
     10     -35.9015      2.00000
     11     -35.8920      2.00000
     12     -35.8299      2.00000
     13     -35.8178      2.00000
     14     -35.7887      2.00000
     15     -35.7857      2.00000
     16     -35.7857      2.00000
     17     -35.7418      2.00000
     18     -35.7406      2.00000
     19     -35.7194      2.00000
     20     -35.7159      2.00000
     21     -35.7159      2.00000
     22     -35.5846      2.00000
     23     -35.5818      2.00000
     24     -35.5818      2.00000
     25     -35.5539      2.00000
     26     -35.5512      2.00000
     27     -35.5512      2.00000
     28     -35.4832      2.00000
     29     -35.4805      2.00000
     30     -35.4805      2.00000
     31     -18.7303      2.00000
     32     -18.6568      2.00000
     33     -18.5968      2.00000
     34     -18.4299      2.00000
     35     -18.3829      2.00000
     36     -18.3672      2.00000
     37     -18.3287      2.00000
     38     -18.3024      2.00000
     39     -18.2635      2.00000
     40     -18.1604      2.00000
     41     -18.1337      2.00000
     42     -18.0858      2.00000
     43     -18.0717      2.00000
     44     -18.0497      2.00000
     45     -18.0384      2.00000
     46     -18.0157      2.00000
     47     -17.9520      2.00000
     48     -17.8913      2.00000
     49     -17.8049      2.00000
     50     -17.7887      2.00000
     51     -17.7247      2.00000
     52     -17.6259      2.00000
     53     -17.5884      2.00000
     54     -17.5799      2.00000
     55     -17.5771      2.00000
     56     -17.5360      2.00000
     57     -17.5141      2.00000
     58     -17.4797      2.00000
     59     -17.4657      2.00000
     60     -17.4496      2.00000
     61     -17.4480      2.00000
     62     -17.4431      2.00000
     63     -17.3973      2.00000
     64     -17.3097      2.00000
     65     -17.2969      2.00000
     66     -17.2841      2.00000
     67     -17.2721      2.00000
     68     -17.2616      2.00000
     69     -17.2516      2.00000
     70     -17.2229      2.00000
     71     -17.2198      2.00000
     72     -17.1908      2.00000
     73     -17.1785      2.00000
     74     -17.1502      2.00000
     75     -17.1385      2.00000
     76     -17.1132      2.00000
     77     -17.0860      2.00000
     78     -17.0775      2.00000
     79     -17.0721      2.00000
     80     -17.0611      2.00000
     81     -17.0462      2.00000
     82     -17.0372      2.00000
     83     -17.0295      2.00000
     84     -17.0220      2.00000
     85     -17.0156      2.00000
     86     -16.9991      2.00000
     87     -16.9926      2.00000
     88     -16.9879      2.00000
     89     -16.9670      2.00000
     90     -16.9593      2.00000
     91     -16.9550      2.00000
     92     -16.9374      2.00000
     93     -16.9318      2.00000
     94     -16.9270      2.00000
     95     -16.9087      2.00000
     96     -16.8954      2.00000
     97     -16.8842      2.00000
     98     -16.8838      2.00000
     99     -16.8645      2.00000
    100     -16.8552      2.00000
    101     -16.8453      2.00000
    102     -16.8369      2.00000
    103     -16.8346      2.00000
    104     -16.8211      2.00000
    105     -16.8155      2.00000
    106     -16.8062      2.00000
    107     -16.7974      2.00000
    108     -16.7908      2.00000
    109     -16.7842      2.00000
    110     -16.7758      2.00000
    111     -16.7620      2.00000
    112     -16.7539      2.00000
    113     -16.7429      2.00000
    114     -16.7374      2.00000
    115     -16.7288      2.00000
    116     -16.7174      2.00000
    117     -16.7110      2.00000
    118     -16.6955      2.00000
    119     -16.6817      2.00000
    120     -16.6683      2.00000
    121     -16.6633      2.00000
    122     -16.6452      2.00000
    123     -16.6323      2.00000
    124     -16.6272      2.00000
    125     -16.6184      2.00000
    126     -16.6140      2.00000
    127     -16.6000      2.00000
    128     -16.5906      2.00000
    129     -16.5882      2.00000
    130     -16.5764      2.00000
    131     -16.5330      2.00000
    132     -16.5139      2.00000
    133     -16.4829      2.00000
    134     -16.4763      2.00000
    135     -16.4491      2.00000
    136     -16.4415      2.00000
    137     -16.4131      2.00000
    138     -16.3854      2.00000
    139     -15.8379      2.00000
    140     -15.8200      2.00000
    141     -15.7679      2.00000
    142     -15.7184      2.00000
    143     -15.6894      2.00000
    144     -15.6648      2.00000
    145     -15.5404      2.00000
    146     -15.5189      2.00000
    147     -15.5042      2.00000
    148     -15.4669      2.00000
    149     -15.4426      2.00000
    150     -15.4337      2.00000
    151     -15.4181      2.00000
    152     -15.4069      2.00000
    153     -15.3894      2.00000
    154     -15.3575      2.00000
    155     -15.3500      2.00000
    156     -15.3229      2.00000
    157     -15.2881      2.00000
    158     -15.2619      2.00000
    159     -15.2563      2.00000
    160     -15.2463      2.00000
    161     -15.2382      2.00000
    162     -15.2354      2.00000
    163     -15.2258      2.00000
    164     -15.2186      2.00000
    165     -15.2070      2.00000
    166     -15.2013      2.00000
    167     -15.1835      2.00000
    168     -15.1507      2.00000
    169     -15.1446      2.00000
    170     -15.1257      2.00000
    171     -15.1180      2.00000
    172     -15.0938      2.00000
    173     -15.0874      2.00000
    174     -15.0740      2.00000
    175     -15.0500      2.00000
    176     -15.0401      2.00000
    177     -15.0274      2.00000
    178     -15.0178      2.00000
    179     -15.0005      2.00000
    180     -14.9779      2.00000
    181     -14.9618      2.00000
    182     -14.9545      2.00000
    183     -14.9348      2.00000
    184     -14.9268      2.00000
    185     -14.9126      2.00000
    186     -14.8950      2.00000
    187     -14.8925      2.00000
    188     -14.8816      2.00000
    189     -14.8666      2.00000
    190     -14.8329      2.00000
    191     -14.8097      2.00000
    192     -14.7986      2.00000
    193     -14.7719      2.00000
    194     -14.7054      2.00000
    195     -14.6118      2.00000
    196     -14.5673      2.00000
    197     -14.4980      2.00000
    198      -5.5018      2.00000
    199      -5.4108      2.00000
    200      -5.3547      2.00000
    201      -5.1439      2.00000
    202      -5.1196      2.00000
    203      -5.0393      2.00000
    204      -5.0201      2.00000
    205      -5.0080      2.00000
    206      -4.9801      2.00000
    207      -4.9254      2.00000
    208      -4.8423      2.00000
    209      -4.8321      2.00000
    210      -4.7901      2.00000
    211      -4.7422      2.00000
    212      -4.7179      2.00000
    213      -4.7038      2.00000
    214      -4.6444      2.00000
    215      -4.5777      2.00000
    216      -3.6447      2.00000
    217      -3.4594      2.00000
    218      -3.3639      2.00000
    219      -3.3040      2.00000
    220      -3.1949      2.00000
    221      -3.1795      2.00000
    222      -3.1665      2.00000
    223      -3.1398      2.00000
    224      -3.1258      2.00000
    225      -3.0711      2.00000
    226      -3.0461      2.00000
    227      -3.0273      2.00000
    228      -3.0206      2.00000
    229      -3.0047      2.00000
    230      -2.9853      2.00000
    231      -2.9624      2.00000
    232      -2.9480      2.00000
    233      -2.9173      2.00000
    234      -2.8916      2.00000
    235      -2.8407      2.00000
    236      -2.8216      2.00000
    237      -2.8061      2.00000
    238      -2.7835      2.00000
    239      -2.7785      2.00000
    240      -2.7663      2.00000
    241      -2.7513      2.00000
    242      -2.7310      2.00000
    243      -2.7303      2.00000
    244      -2.7176      2.00000
    245      -2.6887      2.00000
    246      -2.6624      2.00000
    247      -2.6355      2.00000
    248      -2.6324      2.00000
    249      -2.6241      2.00000
    250      -2.6055      2.00000
    251      -2.5908      2.00000
    252      -2.5537      2.00000
    253      -2.5357      2.00000
    254      -2.5223      2.00000
    255      -2.4840      2.00000
    256      -2.4665      2.00000
    257      -2.4410      2.00000
    258      -2.4312      2.00000
    259      -2.4122      2.00000
    260      -2.3797      2.00000
    261      -2.3735      2.00000
    262      -2.3651      2.00000
    263      -2.3210      2.00000
    264      -2.3037      2.00000
    265      -2.2604      2.00000
    266      -2.2453      2.00000
    267      -2.2271      2.00000
    268      -2.2161      2.00000
    269      -2.1819      2.00000
    270      -2.1570      2.00000
    271      -2.1233      2.00000
    272      -2.0676      2.00000
    273      -1.9515      2.00000
    274      -1.6520      2.00000
    275      -1.3284      2.00000
    276      -1.2626      2.00000
    277      -1.1857      2.00000
    278      -1.1302      2.00000
    279      -1.1228      2.00000
    280      -1.0561      2.00000
    281      -1.0060      2.00000
    282      -0.9556      2.00000
    283      -0.9095      2.00000
    284      -0.8969      2.00000
    285      -0.8445      2.00000
    286      -0.8357      2.00000
    287      -0.8109      2.00000
    288      -0.8041      2.00000
    289      -0.8001      2.00000
    290      -0.7767      2.00000
    291      -0.7647      2.00000
    292      -0.7346      2.00000
    293      -0.7228      2.00000
    294      -0.7046      2.00000
    295      -0.6879      2.00000
    296      -0.6743      2.00000
    297      -0.6548      2.00000
    298      -0.6270      2.00000
    299      -0.6011      2.00000
    300      -0.5908      2.00000
    301      -0.5816      2.00000
    302      -0.5471      2.00000
    303      -0.5386      2.00000
    304      -0.5219      2.00000
    305      -0.5006      2.00000
    306      -0.4797      2.00000
    307      -0.4384      2.00000
    308      -0.4288      2.00000
    309      -0.4229      2.00000
    310      -0.4148      2.00000
    311      -0.3904      2.00000
    312      -0.3769      2.00000
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    314      -0.3535      2.00000
    315      -0.3421      2.00000
    316      -0.3293      2.00000
    317      -0.3133      2.00000
    318      -0.2990      2.00000
    319      -0.2880      2.00000
    320      -0.2770      2.00000
    321      -0.2623      2.00000
    322      -0.2490      2.00000
    323      -0.2373      2.00000
    324      -0.2228      2.00000
    325      -0.2037      2.00000
    326      -0.1914      2.00000
    327      -0.1754      2.00000
    328      -0.1661      2.00000
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    333      -0.0406      2.00000
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    336      -0.0091      2.00000
    337       0.0187      2.00000
    338       0.0264      2.00000
    339       0.0388      2.00000
    340       0.0739      2.00000
    341       0.1047      2.00000
    342       0.1258      2.00000
    343       0.1541      2.00000
    344       0.1660      2.00000
    345       0.1859      2.00000
    346       0.1974      2.00000
    347       0.2167      2.00000
    348       0.2314      2.00000
    349       0.2706      2.00000
    350       0.2955      2.00000
    351       0.3023      2.00000
    352       0.3401      2.00000
    353       0.3658      2.00000
    354       0.3831      2.00000
    355       0.4109      2.00000
    356       0.4350      2.00000
    357       0.4506      2.00000
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    360       0.5178      2.00000
    361       0.6050      2.00000
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    374       0.9652      2.00000
    375       1.0075      2.00000
    376       1.0409      2.00000
    377       1.0595      2.00000
    378       1.0665      2.00000
    379       1.0804      2.00000
    380       1.1225      2.00000
    381       1.1355      2.00000
    382       1.1501      2.00000
    383       1.1862      2.00000
    384       1.1890      2.00000
    385       1.2056      2.00000
    386       1.2187      2.00000
    387       1.2247      2.00000
    388       1.2365      2.00000
    389       1.2468      2.00000
    390       1.2772      2.00000
    391       1.2820      2.00000
    392       1.3015      2.00000
    393       1.3243      2.00000
    394       1.3440      2.00000
    395       1.3515      2.00000
    396       1.3557      2.00000
    397       1.3724      2.00000
    398       1.3878      2.00000
    399       1.3992      2.00000
    400       1.4209      2.00000
    401       1.4310      2.00000
    402       1.4376      2.00000
    403       1.4583      2.00000
    404       1.4667      2.00000
    405       1.4747      2.00000
    406       1.4914      2.00000
    407       1.5159      2.00000
    408       1.5309      2.00000
    409       1.5545      2.00000
    410       1.5674      2.00000
    411       1.5784      2.00000
    412       1.5815      2.00000
    413       1.6031      2.00000
    414       1.6220      2.00000
    415       1.6509      2.00000
    416       1.6696      2.00000
    417       1.6804      2.00000
    418       1.6997      2.00000
    419       1.7202      2.00000
    420       1.7405      2.00000
    421       1.7571      2.00000
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    423       1.7953      2.00000
    424       1.8389      2.00000
    425       1.8906      2.00000
    426       1.9218      2.00000
    427       1.9520      2.00000
    428       2.0022      2.00000
    429       6.2891      0.00000
    430       7.7126      0.00000
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    432       7.9023      0.00000
    433       7.9146      0.00000
    434       8.0523      0.00000
    435       8.1540      0.00000
    436       8.2369      0.00000
    437       8.2723      0.00000
    438       8.3199      0.00000
    439       8.3844      0.00000
    440       8.4059      0.00000
    441       8.4934      0.00000
    442       8.5052      0.00000
    443       8.5208      0.00000
    444       8.5719      0.00000
    445       8.6062      0.00000
    446       8.6254      0.00000
    447       8.6436      0.00000
    448       8.6526      0.00000
    449       8.6769      0.00000
    450       8.6923      0.00000
    451       8.7346      0.00000
    452       8.7901      0.00000
    453       8.7939      0.00000
    454       8.8192      0.00000
    455       8.8418      0.00000
    456       8.8623      0.00000
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    458       8.8960      0.00000
    459       8.9054      0.00000
    460       8.9290      0.00000
    461       8.9435      0.00000
    462       8.9568      0.00000
    463       8.9892      0.00000
    464       9.0117      0.00000
    465       9.0270      0.00000
    466       9.0432      0.00000
    467       9.0689      0.00000
    468       9.0932      0.00000
    469       9.1112      0.00000
    470       9.1183      0.00000
    471       9.1359      0.00000
    472       9.1540      0.00000
    473       9.1671      0.00000
    474       9.1787      0.00000
    475       9.2032      0.00000
    476       9.2263      0.00000
    477       9.2278      0.00000
    478       9.2437      0.00000
    479       9.2592      0.00000
    480       9.2892      0.00000
    481       9.2939      0.00000
    482       9.3067      0.00000
    483       9.3140      0.00000
    484       9.3279      0.00000
    485       9.3541      0.00000
    486       9.3588      0.00000
    487       9.3762      0.00000
    488       9.3832      0.00000
    489       9.4069      0.00000
    490       9.4187      0.00000
    491       9.4343      0.00000
    492       9.4442      0.00000
    493       9.4717      0.00000
    494       9.4913      0.00000
    495       9.5032      0.00000
    496       9.5106      0.00000
    497       9.5185      0.00000
    498       9.5329      0.00000
    499       9.5381      0.00000
    500       9.5620      0.00000
    501       9.5679      0.00000
    502       9.5760      0.00000
    503       9.5864      0.00000
    504       9.6091      0.00000
    505       9.6194      0.00000
    506       9.6294      0.00000
    507       9.6479      0.00000
    508       9.6529      0.00000
    509       9.6641      0.00000
    510       9.6860      0.00000
    511       9.6875      0.00000
    512       9.7108      0.00000
    513       9.7163      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
 12.340 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.320  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.519   0.026   0.020  10.242  -0.035  -0.027
 -0.065   0.083   0.026  -8.597  -0.053  -0.035  10.346   0.071
 -0.043   0.054   0.020  -0.053  -8.549  -0.027   0.071  10.282
 -0.029   0.037  10.242  -0.035  -0.027 -12.160   0.047   0.036
  0.082  -0.105  -0.035  10.346   0.071   0.047 -12.301  -0.095
  0.054  -0.069  -0.027   0.071  10.282   0.036  -0.095 -12.215
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.086   0.248   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.153  -0.020   0.060   0.040
 -0.086  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.248   0.232  -0.037   2.379   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16643.04921-16643.06570-15275.25246    -0.00474    -0.00140    -0.00092
  Hartree  5676.05156  5676.04161  6411.06246    -0.00239    -0.00072    -0.00041
  E(xc)   -4017.01288 -4017.01304 -4012.14206    -0.00012    -0.00000    -0.00000
  Local   -2163.26159 -2163.23811 -4205.76980     0.00436     0.00209     0.00140
  n-local -2152.63682 -2152.63654 -2169.12292     0.00134    -0.00002    -0.00006
  augment  1156.32258  1156.32468  1158.74827     0.00079    -0.00000    -0.00000
  Kinetic 14972.84323 14972.84228 14922.97287    -0.00044     0.00001    -0.00003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.76333   -50.76502   -49.52384    -0.00121    -0.00004    -0.00004
  in kB     -49.64009   -49.64174   -48.42803    -0.00118    -0.00004    -0.00004
  external pressure =      -49.24 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 0.451E+01 0.107E+03   -.111E+03 0.495E+01 -.134E+03   0.175E+02 -.947E+01 0.267E+02   0.282E-04 -.234E-03 -.212E-03
   0.967E+02 0.102E+02 0.731E+02   -.115E+03 -.144E+01 -.101E+03   0.182E+02 -.879E+01 0.276E+02   -.159E-03 -.307E-03 -.101E-02
   0.131E+03 0.157E+02 0.127E+03   -.148E+03 -.527E+01 -.152E+03   0.172E+02 -.105E+02 0.255E+02   0.529E-03 -.400E-03 0.546E-03
   -.870E+02 0.263E+01 -.124E+03   0.103E+03 -.137E+02 0.150E+03   -.159E+02 0.111E+02 -.266E+02   0.383E-03 0.639E-03 -.579E-03
   -.151E+03 -.103E+02 -.746E+02   0.169E+03 0.555E+00 0.102E+03   -.179E+02 0.972E+01 -.278E+02   0.466E-03 -.485E-03 0.134E-03
   -.872E+02 -.162E+01 -.904E+02   0.104E+03 -.883E+01 0.118E+03   -.166E+02 0.104E+02 -.276E+02   0.518E-04 -.634E-04 0.288E-03
   -.506E+02 0.787E+02 0.107E+03   0.512E+02 -.986E+02 -.134E+03   -.538E+00 0.199E+02 0.267E+02   0.189E-03 0.141E-03 -.212E-03
   -.572E+02 0.786E+02 0.731E+02   0.587E+02 -.988E+02 -.101E+03   -.149E+01 0.202E+02 0.276E+02   0.347E-03 0.161E-04 -.101E-02
   -.790E+02 0.105E+03 0.127E+03   0.785E+02 -.126E+03 -.152E+03   0.499E+00 0.201E+02 0.255E+02   0.834E-04 0.657E-03 0.545E-03
   0.412E+02 -.766E+02 -.124E+03   -.395E+02 0.959E+02 0.150E+03   -.166E+01 -.193E+02 -.266E+02   -.744E-03 0.116E-04 -.579E-03
   0.845E+02 -.126E+03 -.746E+02   -.851E+02 0.146E+03 0.102E+03   0.546E+00 -.204E+02 -.278E+02   0.188E-03 0.647E-03 0.134E-03
   0.450E+02 -.747E+02 -.904E+02   -.443E+02 0.943E+02 0.118E+03   -.760E+00 -.196E+02 -.276E+02   0.290E-04 0.768E-04 0.289E-03
   -.428E+02 -.832E+02 0.107E+03   0.598E+02 0.936E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   -.216E-03 0.934E-04 -.212E-03
   -.395E+02 -.888E+02 0.731E+02   0.562E+02 0.100E+03 -.101E+03   -.167E+02 -.114E+02 0.276E+02   -.188E-03 0.291E-03 -.101E-02
   -.518E+02 -.121E+03 0.127E+03   0.694E+02 0.131E+03 -.152E+03   -.177E+02 -.962E+01 0.255E+02   -.611E-03 -.258E-03 0.547E-03
   0.458E+02 0.740E+02 -.124E+03   -.633E+02 -.822E+02 0.150E+03   0.176E+02 0.822E+01 -.266E+02   0.361E-03 -.650E-03 -.579E-03
   0.667E+02 0.136E+03 -.746E+02   -.841E+02 -.147E+03 0.102E+03   0.174E+02 0.107E+02 -.278E+02   -.655E-03 -.160E-03 0.135E-03
   0.422E+02 0.764E+02 -.904E+02   -.595E+02 -.855E+02 0.118E+03   0.173E+02 0.913E+01 -.276E+02   -.810E-04 -.133E-04 0.288E-03
   -.936E+02 -.578E+01 0.912E+02   0.111E+03 -.336E+01 -.118E+03   -.178E+02 0.914E+01 0.271E+02   -.145E-03 -.240E-03 -.296E-03
   -.148E+03 -.102E+02 0.634E+02   0.166E+03 0.151E+01 -.907E+02   -.188E+02 0.872E+01 0.273E+02   -.157E-03 -.616E-03 -.664E-03
   -.927E+02 -.127E+01 0.127E+03   0.110E+03 -.850E+01 -.153E+03   -.171E+02 0.977E+01 0.263E+02   0.462E-03 0.604E-03 0.608E-03
   0.873E+02 0.368E+00 -.107E+03   -.104E+03 0.104E+02 0.134E+03   0.163E+02 -.107E+02 -.271E+02   -.780E-05 -.489E-03 0.321E-03
   0.116E+03 0.937E+01 -.128E+03   -.132E+03 0.210E+01 0.154E+03   0.161E+02 -.115E+02 -.262E+02   0.424E-03 -.184E-03 -.860E-03
   0.919E+02 0.716E+01 -.707E+02   -.109E+03 0.287E+01 0.988E+02   0.171E+02 -.101E+02 -.281E+02   0.126E-03 -.429E-03 0.127E-02
   0.518E+02 -.782E+02 0.912E+02   -.528E+02 0.982E+02 -.118E+03   0.100E+01 -.200E+02 0.271E+02   0.280E-03 -.481E-05 -.297E-03
   0.827E+02 -.123E+03 0.634E+02   -.845E+02 0.143E+03 -.907E+02   0.183E+01 -.206E+02 0.273E+02   0.612E-03 0.173E-03 -.663E-03
   0.475E+02 -.797E+02 0.127E+03   -.476E+02 0.994E+02 -.153E+03   0.974E-01 -.197E+02 0.263E+02   -.754E-03 0.960E-04 0.609E-03
   -.440E+02 0.754E+02 -.107E+03   0.428E+02 -.949E+02 0.134E+03   0.116E+01 0.195E+02 -.271E+02   0.428E-03 0.238E-03 0.320E-03
   -.660E+02 0.955E+02 -.128E+03   0.641E+02 -.115E+03 0.154E+03   0.188E+01 0.197E+02 -.262E+02   -.520E-04 0.460E-03 -.863E-03
   -.522E+02 0.760E+02 -.707E+02   0.520E+02 -.959E+02 0.988E+02   0.146E+00 0.198E+02 -.281E+02   0.309E-03 0.323E-03 0.127E-02
   0.418E+02 0.840E+02 0.912E+02   -.586E+02 -.948E+02 -.118E+03   0.168E+02 0.109E+02 0.271E+02   -.136E-03 0.245E-03 -.296E-03
   0.649E+02 0.133E+03 0.634E+02   -.819E+02 -.145E+03 -.907E+02   0.169E+02 0.119E+02 0.273E+02   -.455E-03 0.446E-03 -.664E-03
   0.453E+02 0.809E+02 0.127E+03   -.623E+02 -.909E+02 -.153E+03   0.170E+02 0.994E+01 0.263E+02   0.292E-03 -.701E-03 0.608E-03
   -.433E+02 -.758E+02 -.107E+03   0.608E+02 0.845E+02 0.134E+03   -.174E+02 -.873E+01 -.271E+02   -.420E-03 0.251E-03 0.319E-03
   -.497E+02 -.105E+03 -.128E+03   0.677E+02 0.113E+03 0.154E+03   -.180E+02 -.821E+01 -.262E+02   -.372E-03 -.275E-03 -.861E-03
   -.398E+02 -.832E+02 -.707E+02   0.570E+02 0.930E+02 0.988E+02   -.173E+02 -.980E+01 -.281E+02   -.434E-03 0.104E-03 0.127E-02
   -.636E+02 -.244E+02 0.915E+00   0.894E+02 0.436E+02 -.859E+00   -.257E+02 -.192E+02 -.562E-01   -.365E-05 -.247E-03 0.199E-03
   -.672E+02 -.217E+02 -.332E+02   0.931E+02 0.406E+02 0.333E+02   -.260E+02 -.189E+02 -.561E-01   -.675E-03 0.711E-03 -.116E-02
   -.680E+02 -.184E+02 0.338E+02   0.940E+02 0.370E+02 -.337E+02   -.260E+02 -.187E+02 -.903E-02   -.787E-03 0.332E-03 0.113E-02
   0.637E+02 0.239E+02 -.156E+02   -.894E+02 -.430E+02 0.156E+02   0.258E+02 0.191E+02 -.285E-01   0.218E-03 0.259E-03 -.142E-03
   0.538E+02 0.171E+02 -.275E+01   -.776E+02 -.389E+02 0.284E+01   0.238E+02 0.218E+02 -.965E-01   -.193E-02 0.188E-03 -.301E-03
   0.630E+02 0.230E+02 0.168E+02   -.887E+02 -.421E+02 -.166E+02   0.257E+02 0.191E+02 -.212E+00   0.190E-03 0.575E-03 0.405E-03
   0.530E+02 -.429E+02 0.915E+00   -.825E+02 0.556E+02 -.859E+00   0.295E+02 -.127E+02 -.562E-01   0.214E-03 0.121E-03 0.199E-03
   0.524E+02 -.473E+02 -.332E+02   -.817E+02 0.604E+02 0.333E+02   0.293E+02 -.131E+02 -.560E-01   -.279E-03 -.942E-03 -.116E-02
   0.499E+02 -.497E+02 0.338E+02   -.791E+02 0.629E+02 -.337E+02   0.292E+02 -.132E+02 -.899E-02   0.108E-03 -.850E-03 0.113E-02
   -.525E+02 0.432E+02 -.156E+02   0.819E+02 -.559E+02 0.156E+02   -.295E+02 0.128E+02 -.285E-01   -.334E-03 0.591E-04 -.142E-03
   -.417E+02 0.380E+02 -.275E+01   0.725E+02 -.478E+02 0.284E+01   -.308E+02 0.972E+01 -.964E-01   0.802E-03 -.177E-02 -.300E-03
   -.514E+02 0.430E+02 0.168E+02   0.808E+02 -.557E+02 -.166E+02   -.294E+02 0.127E+02 -.212E+00   -.592E-03 -.124E-03 0.406E-03
   0.106E+02 0.673E+02 0.914E+00   -.689E+01 -.992E+02 -.859E+00   -.375E+01 0.319E+02 -.562E-01   -.212E-03 0.126E-03 0.199E-03
   0.148E+02 0.690E+02 -.332E+02   -.114E+02 -.101E+03 0.333E+02   -.336E+01 0.319E+02 -.561E-01   0.955E-03 0.230E-03 -.116E-02
   0.181E+02 0.681E+02 0.338E+02   -.150E+02 -.999E+02 -.337E+02   -.315E+01 0.319E+02 -.903E-02   0.682E-03 0.517E-03 0.113E-02
   -.112E+02 -.671E+02 -.156E+02   0.748E+01 0.989E+02 0.156E+02   0.368E+01 -.319E+02 -.285E-01   0.116E-03 -.319E-03 -.142E-03
   -.121E+02 -.551E+02 -.275E+01   0.511E+01 0.867E+02 0.284E+01   0.697E+01 -.315E+02 -.964E-01   0.113E-02 0.158E-02 -.300E-03
   -.116E+02 -.660E+02 0.168E+02   0.787E+01 0.979E+02 -.166E+02   0.370E+01 -.318E+02 -.212E+00   0.402E-03 -.451E-03 0.406E-03
   -.859E+02 0.133E+02 0.350E+01   0.114E+03 0.148E+01 -.420E+01   -.284E+02 -.148E+02 0.696E+00   0.511E-04 0.382E-04 -.113E-03
   -.877E+02 0.176E+02 -.233E+02   0.116E+03 -.275E+01 0.218E+02   -.285E+02 -.148E+02 0.143E+01   0.112E-03 -.408E-03 -.300E-02
   -.899E+02 0.202E+02 0.283E+02   0.119E+03 -.546E+01 -.283E+02   -.288E+02 -.147E+02 -.442E-01   0.175E-03 0.240E-03 0.301E-02
   0.860E+02 -.127E+02 -.132E+02   -.115E+03 -.209E+01 0.123E+02   0.285E+02 0.148E+02 0.911E+00   -.130E-03 0.294E-03 -.137E-02
   0.701E+02 0.814E+01 -.141E+01   -.960E+02 -.244E+02 0.912E+00   0.259E+02 0.162E+02 0.507E+00   -.174E-03 0.112E-02 0.271E-03
   0.855E+02 -.119E+02 0.210E+02   -.114E+03 -.292E+01 -.215E+02   0.284E+02 0.148E+02 0.510E+00   -.603E-04 -.223E-03 0.102E-02
   0.314E+02 -.811E+02 0.350E+01   -.585E+02 0.983E+02 -.420E+01   0.271E+02 -.172E+02 0.696E+00   -.598E-04 0.259E-04 -.113E-03
   0.287E+02 -.848E+02 -.233E+02   -.557E+02 0.102E+03 0.218E+02   0.271E+02 -.173E+02 0.143E+01   0.294E-03 0.301E-03 -.300E-02
   0.275E+02 -.880E+02 0.283E+02   -.546E+02 0.106E+03 -.283E+02   0.272E+02 -.176E+02 -.442E-01   -.296E-03 0.316E-04 0.301E-02
   -.320E+02 0.809E+02 -.132E+02   0.591E+02 -.982E+02 0.123E+02   -.271E+02 0.173E+02 0.911E+00   -.188E-03 -.260E-03 -.137E-02
   -.421E+02 0.566E+02 -.141E+01   0.691E+02 -.709E+02 0.912E+00   -.270E+02 0.143E+02 0.507E+00   -.877E-03 -.710E-03 0.270E-03
   -.324E+02 0.800E+02 0.210E+02   0.595E+02 -.972E+02 -.215E+02   -.271E+02 0.172E+02 0.510E+00   0.224E-03 0.582E-04 0.102E-02
   0.545E+02 0.677E+02 0.350E+01   -.559E+02 -.998E+02 -.420E+01   0.137E+01 0.320E+02 0.696E+00   0.821E-05 -.641E-04 -.113E-03
   0.591E+02 0.672E+02 -.233E+02   -.605E+02 -.993E+02 0.218E+02   0.144E+01 0.321E+02 0.143E+01   -.410E-03 0.106E-03 -.300E-02
   0.625E+02 0.678E+02 0.283E+02   -.641E+02 -.100E+03 -.283E+02   0.162E+01 0.323E+02 -.443E-01   0.120E-03 -.270E-03 0.301E-02
   -.540E+02 -.681E+02 -.132E+02   0.555E+02 0.100E+03 0.123E+02   -.143E+01 -.321E+02 0.911E+00   0.319E-03 -.338E-04 -.137E-02
   -.280E+02 -.648E+02 -.141E+01   0.269E+02 0.953E+02 0.912E+00   0.112E+01 -.305E+02 0.507E+00   0.105E-02 -.405E-03 0.270E-03
   -.531E+02 -.681E+02 0.210E+02   0.544E+02 0.100E+03 -.215E+02   -.137E+01 -.320E+02 0.510E+00   -.164E-03 0.163E-03 0.102E-02
   -.278E-03 -.506E-03 0.296E+02   0.214E-03 0.556E-03 -.625E+02   0.685E-04 -.519E-04 0.329E+02   -.230E-06 -.481E-07 -.138E-03
   0.334E-03 -.673E-04 0.104E+03   -.354E-03 0.831E-04 -.137E+03   0.199E-04 -.179E-04 0.328E+02   -.118E-05 0.885E-06 0.339E-02
   0.304E-03 0.527E-03 0.941E+01   -.287E-03 -.578E-03 -.424E+02   -.179E-04 0.506E-04 0.329E+02   -.792E-06 0.434E-06 0.220E-03
   -.241E-04 -.480E-03 -.412E+02   -.301E-04 0.447E-03 0.778E+01   0.555E-04 0.352E-04 0.334E+02   -.105E-05 0.221E-06 -.225E-02
   0.323E-03 0.398E-03 0.483E+02   -.326E-03 -.410E-03 -.810E+02   0.180E-05 0.152E-04 0.327E+02   -.538E-06 0.229E-06 -.734E-03
   0.108E+03 0.475E+02 0.547E+01   -.106E+03 -.483E+02 -.539E+01   -.197E+01 0.777E+00 -.750E-01   -.599E-04 -.279E-03 0.116E-03
   0.117E+03 0.592E+02 -.777E+02   -.115E+03 -.599E+02 0.770E+02   -.185E+01 0.732E+00 0.712E+00   -.200E-04 0.222E-03 -.291E-02
   0.126E+03 0.660E+02 0.972E+02   -.124E+03 -.670E+02 -.963E+02   -.177E+01 0.970E+00 -.918E+00   -.153E-03 -.208E-03 0.286E-02
   -.108E+03 -.481E+02 -.304E+02   0.106E+03 0.488E+02 0.300E+02   0.200E+01 -.758E+00 0.372E+00   0.390E-06 -.657E-04 -.714E-03
   -.145E+03 -.184E+03 -.117E+02   0.141E+03 0.182E+03 0.117E+02   0.302E+01 0.228E+01 0.390E-02   -.307E-03 -.460E-03 -.294E-03
   -.107E+03 -.475E+02 0.412E+02   0.105E+03 0.483E+02 -.407E+02   0.201E+01 -.767E+00 -.512E+00   0.250E-03 0.462E-03 0.842E-03
   -.950E+02 0.696E+02 0.547E+01   0.947E+02 -.675E+02 -.539E+01   0.312E+00 -.209E+01 -.750E-01   0.270E-03 0.880E-04 0.116E-03
   -.110E+03 0.713E+02 -.777E+02   0.109E+03 -.694E+02 0.770E+02   0.292E+00 -.197E+01 0.712E+00   -.182E-03 -.126E-03 -.291E-02
   -.120E+03 0.758E+02 0.972E+02   0.120E+03 -.738E+02 -.963E+02   0.440E-01 -.202E+01 -.918E+00   0.256E-03 -.263E-04 0.285E-02
   0.955E+02 -.693E+02 -.303E+02   -.952E+02 0.672E+02 0.300E+02   -.343E+00 0.211E+01 0.372E+00   0.576E-04 0.349E-04 -.716E-03
   0.232E+03 -.332E+02 -.117E+02   -.228E+03 0.317E+02 0.117E+02   -.348E+01 0.148E+01 0.389E-02   0.553E-03 -.329E-04 -.294E-03
   0.948E+02 -.693E+02 0.412E+02   -.945E+02 0.672E+02 -.407E+02   -.341E+00 0.213E+01 -.512E+00   -.524E-03 -.129E-04 0.842E-03
   -.127E+02 -.117E+03 0.547E+01   0.111E+02 0.116E+03 -.539E+01   0.166E+01 0.132E+01 -.750E-01   -.212E-03 0.190E-03 0.116E-03
   -.700E+01 -.131E+03 -.777E+02   0.544E+01 0.129E+03 0.770E+02   0.156E+01 0.124E+01 0.712E+00   0.198E-03 -.937E-04 -.291E-02
   -.566E+01 -.142E+03 0.972E+02   0.392E+01 0.141E+03 -.963E+02   0.172E+01 0.105E+01 -.918E+00   -.104E-03 0.235E-03 0.286E-02
   0.122E+02 0.117E+03 -.304E+02   -.106E+02 -.116E+03 0.300E+02   -.166E+01 -.135E+01 0.372E+00   -.581E-04 0.317E-04 -.713E-03
   -.871E+02 0.217E+03 -.117E+02   0.866E+02 -.213E+03 0.117E+02   0.460E+00 -.376E+01 0.389E-02   -.246E-03 0.495E-03 -.295E-03
   0.126E+02 0.117E+03 0.412E+02   -.109E+02 -.115E+03 -.407E+02   -.167E+01 -.136E+01 -.512E+00   0.273E-03 -.447E-03 0.841E-03
   0.413E-03 0.611E-03 -.110E+03   -.403E-03 -.598E-03 0.109E+03   -.721E-05 -.138E-04 0.592E+00   -.158E-05 -.226E-05 -.182E-02
   -.162E-03 -.479E-03 0.782E+01   0.181E-03 0.462E-03 -.656E+01   -.134E-04 0.160E-04 -.127E+01   0.964E-06 -.671E-08 0.197E-02
   0.934E-03 0.751E-03 -.329E+02   -.916E-03 -.736E-03 0.333E+02   -.161E-04 -.147E-04 -.362E+00   0.822E-07 0.227E-06 0.993E-04
   -.127E-02 0.892E-04 0.195E+01   0.124E-02 -.550E-04 -.287E+01   0.284E-04 -.286E-04 0.905E+00   -.498E-06 -.175E-05 -.251E-02
   -.717E-03 -.477E-03 0.997E+02   0.687E-03 0.465E-03 -.986E+02   0.259E-04 0.129E-04 -.111E+01   0.399E-06 -.465E-06 0.210E-02
   -.155E-02 0.188E-03 0.715E+02   0.152E-02 -.175E-03 -.713E+02   0.578E-04 0.226E-05 -.133E+00   0.402E-06 -.503E-06 0.277E-03
   -.527E-03 -.665E-03 -.716E+02   0.509E-03 0.648E-03 0.715E+02   0.140E-04 0.119E-04 0.174E+00   -.368E-07 0.295E-06 0.323E-03
   -.136E-03 -.368E-03 -.105E+03   0.135E-03 0.352E-03 0.104E+03   0.200E-05 0.184E-04 0.100E+01   0.669E-07 0.169E-06 -.255E-02
   -.114E-02 0.319E-03 0.110E+01   0.111E-02 -.291E-03 -.155E+00   0.291E-04 -.227E-04 -.941E+00   0.322E-06 -.758E-06 0.229E-02
   0.162E-02 0.508E-04 0.343E+02   -.160E-02 -.707E-04 -.347E+02   -.248E-04 0.206E-04 0.414E+00   0.580E-06 0.553E-06 0.149E-03
   0.356E-03 -.760E-03 -.117E+02   -.335E-03 0.722E-03 0.106E+02   -.179E-04 0.339E-04 0.113E+01   0.717E-06 -.441E-07 -.253E-02
   0.611E-03 -.180E-03 0.110E+03   -.581E-03 0.169E-03 -.110E+03   -.243E-04 0.125E-04 -.566E+00   -.776E-06 -.829E-06 0.211E-02
   0.955E+01 0.418E+02 0.170E+01   -.105E+02 -.410E+02 -.156E+01   0.994E+00 -.737E+00 -.140E+00   -.483E-04 -.810E-05 0.740E-04
   0.147E+02 0.459E+02 -.238E+02   -.157E+02 -.450E+02 0.236E+02   0.973E+00 -.825E+00 0.179E+00   0.189E-03 -.250E-03 -.136E-02
   0.162E+02 0.478E+02 0.264E+02   -.171E+02 -.468E+02 -.258E+02   0.915E+00 -.916E+00 -.525E+00   0.119E-03 -.136E-03 0.134E-02
   -.937E+01 -.415E+02 -.125E+02   0.104E+02 0.407E+02 0.124E+02   -.996E+00 0.780E+00 0.114E+00   -.349E-04 0.212E-03 -.351E-03
   -.385E+02 -.288E+02 -.225E+01   0.407E+02 0.282E+02 0.245E+01   -.219E+01 0.552E+00 -.202E+00   0.118E-03 -.134E-03 -.138E-03
   -.959E+01 -.412E+02 0.167E+02   0.106E+02 0.404E+02 -.163E+02   -.103E+01 0.815E+00 -.369E+00   0.113E-03 0.733E-04 0.406E-03
   -.410E+02 -.126E+02 0.171E+01   0.408E+02 0.114E+02 -.156E+01   0.141E+00 0.123E+01 -.140E+00   0.312E-04 -.379E-04 0.739E-04
   -.471E+02 -.102E+02 -.238E+02   0.469E+02 0.893E+01 0.236E+02   0.228E+00 0.125E+01 0.179E+00   0.124E-03 0.287E-03 -.136E-02
   -.495E+02 -.986E+01 0.264E+02   0.491E+02 0.862E+01 -.258E+02   0.336E+00 0.125E+01 -.525E+00   0.590E-04 0.170E-03 0.134E-02
   0.406E+02 0.126E+02 -.125E+02   -.404E+02 -.114E+02 0.124E+02   -.178E+00 -.125E+01 0.113E+00   -.166E-03 -.136E-03 -.351E-03
   0.441E+02 -.189E+02 -.225E+01   -.448E+02 0.211E+02 0.245E+01   0.617E+00 -.217E+01 -.202E+00   0.574E-04 0.168E-03 -.137E-03
   0.405E+02 0.123E+02 0.167E+02   -.403E+02 -.110E+02 -.163E+02   -.193E+00 -.130E+01 -.369E+00   -.119E-03 0.614E-04 0.405E-03
   0.314E+02 -.292E+02 0.171E+01   -.303E+02 0.296E+02 -.156E+01   -.113E+01 -.492E+00 -.140E+00   0.174E-04 0.464E-04 0.745E-04
   0.324E+02 -.357E+02 -.238E+02   -.312E+02 0.361E+02 0.236E+02   -.120E+01 -.430E+00 0.179E+00   -.311E-03 -.385E-04 -.136E-02
   0.333E+02 -.379E+02 0.264E+02   -.320E+02 0.382E+02 -.258E+02   -.125E+01 -.335E+00 -.525E+00   -.177E-03 -.352E-04 0.134E-02
   -.313E+02 0.289E+02 -.125E+02   0.301E+02 -.293E+02 0.124E+02   0.117E+01 0.472E+00 0.114E+00   0.201E-03 -.754E-04 -.350E-03
   -.569E+01 0.477E+02 -.225E+01   0.410E+01 -.493E+02 0.245E+01   0.157E+01 0.162E+01 -.202E+00   -.175E-03 -.341E-04 -.138E-03
   -.309E+02 0.289E+02 0.167E+02   0.296E+02 -.294E+02 -.163E+02   0.122E+01 0.481E+00 -.369E+00   0.659E-05 -.134E-03 0.405E-03
   0.134E-04 0.281E-04 -.786E+02   -.225E-04 -.249E-04 0.865E+02   0.727E-05 -.400E-05 -.787E+01   -.133E-06 0.108E-06 -.177E-03
   0.200E-05 -.148E-03 -.953E+02   0.116E-04 0.160E-03 0.103E+03   -.131E-04 -.122E-04 -.787E+01   -.201E-06 0.662E-07 -.324E-03
   -.611E-05 0.855E-04 -.731E+02   0.238E-05 -.923E-04 0.810E+02   0.338E-05 0.575E-05 -.784E+01   -.590E-07 0.530E-07 0.425E-06
   -.756E-04 -.490E-04 -.761E+02   0.917E-04 0.470E-04 0.840E+02   -.161E-04 0.241E-05 -.786E+01   -.517E-07 -.787E-08 -.168E-04
   0.159E-04 -.675E-05 -.662E+02   -.628E-05 0.596E-05 0.741E+02   -.108E-04 0.126E-05 -.787E+01   -.115E-06 0.113E-06 0.292E-03
 -----------------------------------------------------------------------------------------------
   0.110E-03 -.492E-05 -.123E+03   0.970E-14 0.199E-12 -.426E-13   -.879E-04 0.144E-03 0.123E+03   -.495E-05 -.289E-05 -.175E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84009      0.68351      0.42358         0.007034     -0.007727      0.005581
      2.83305      0.66198      7.35321        -0.003544     -0.014032      0.020544
      2.90991      0.71899     14.23040         0.002892     -0.017109      0.007749
      1.86190      7.53107      6.38447         0.002997      0.006443     -0.003608
      2.09629      7.59549     13.27014        -0.004280     -0.003841     -0.022450
      1.88165      7.55244     20.19809        -0.009726     -0.000459     -0.002260
      7.54019      2.11782      0.42358         0.003165      0.010003      0.005638
      7.56236      2.12250      7.35321         0.013921      0.003914      0.020503
      7.47455      2.16056     14.23040         0.013356      0.011032      0.007696
     -2.67697      6.11933      6.38447        -0.007068     -0.000646     -0.003635
     -2.84996      6.29011     13.27014         0.005456     -0.001785     -0.022452
     -2.70536      6.12575     20.19809         0.005262     -0.008224     -0.002294
      3.94797      5.47107      0.42358        -0.010229     -0.002252      0.005612
      3.93284      5.48794      7.35321        -0.010343      0.010115      0.020485
      3.94378      5.39286     14.23040        -0.016232      0.006068      0.007692
      0.81507      2.89442      6.38447         0.004098     -0.005808     -0.003634
      0.75366      2.65922     13.27014        -0.001176      0.005619     -0.022472
      0.82371      2.86663     20.19809         0.004445      0.008639     -0.002214
      1.94642      7.59787      3.88480        -0.012692     -0.001263      0.002313
      2.13920      7.63079     10.80741        -0.018674     -0.009664      0.024998
      1.93025      7.57964     17.69620        -0.001479      0.007832      0.006648
      2.90521      0.72779      2.92589         0.005206     -0.009569     -0.008757
      2.96520      0.75354      9.85795        -0.002800     -0.010704     -0.002752
      2.90692      0.70293     16.73708         0.009923     -0.015191     -0.025237
     -2.77709      6.15914      3.88481         0.007441     -0.010383      0.002332
     -2.90199      6.30961     10.80741         0.017740     -0.011318      0.025029
     -2.75321      6.15424     17.69621        -0.006002     -0.005126      0.006559
      7.46927      2.15209      2.92589         0.005676      0.009305     -0.008776
      7.41697      2.19117      9.85795         0.010651      0.002878     -0.002643
      7.48995      2.16600     16.73708         0.008198      0.016216     -0.025273
      0.83066      2.78782      3.88480         0.005253      0.011617      0.002305
      0.76279      2.60441     10.80741         0.000936      0.021021      0.025039
      0.82295      2.81094     17.69621         0.007488     -0.002650      0.006602
      3.95375      5.39253      2.92589        -0.010891      0.000258     -0.008778
      3.94606      5.32770      9.85795        -0.007832      0.007781     -0.002670
      3.93137      5.40349     16.73708        -0.018107     -0.000989     -0.025224
     -0.84661      4.02750      1.67188         0.006827      0.003815     -0.000745
     -0.84641      4.03362      8.61630        -0.020143      0.008795     -0.005754
     -0.84985      4.03954     15.46005        -0.028111      0.001063      0.005298
      5.62069      4.24866      5.13986         0.006666      0.009611     -0.004389
      5.58514      4.30431     12.04065        -0.007721     -0.003523     -0.003016
      5.62032      4.24770     18.94079         0.008222      0.010403      0.003892
      1.71147      5.52547      1.67188        -0.006768      0.004019     -0.000756
      1.70606      5.52258      8.61630         0.002452     -0.021829     -0.005737
      1.70266      5.51663     15.46005         0.013098     -0.024847      0.005302
      3.06237      2.74334      5.13985        -0.011612      0.000946     -0.004385
      3.03194      2.68472     12.04064         0.006888     -0.004933     -0.003014
      3.06338      2.74350     18.94078        -0.013050      0.001881      0.003896
     -0.86486      6.99185      1.67188        -0.000109     -0.007859     -0.000737
     -0.85966      6.98861      8.61630         0.017671      0.013095     -0.005753
     -0.85281      6.98863     15.46005         0.014977      0.023781      0.005294
      5.64518      1.28042      5.13986         0.004983     -0.010523     -0.004386
      5.71116      1.28338     12.04064         0.000832      0.008405     -0.003020
      5.64454      1.28122     18.94079         0.004909     -0.012306      0.003887
      5.02663      1.03059      1.62947        -0.005016     -0.008780     -0.000921
      5.04744      1.02210      8.52223        -0.021220     -0.001709     -0.020279
      5.05928      1.02133     15.47452        -0.021394      0.000338      0.019860
     -0.25077      7.24348      5.08149         0.002630      0.002087     -0.015529
     -0.06750      7.22223     12.00806         0.014016      0.012734      0.009712
     -0.24858      7.24254     18.90860         0.005335      0.002014      0.011817
      6.14633      3.83789      1.62946         0.010030      0.000102     -0.000937
      6.14327      3.86016      8.52222         0.012047     -0.017517     -0.020226
      6.13801      3.87080     15.47452         0.010380     -0.018688      0.019856
     -1.37158      4.43350      5.08148        -0.003124      0.001235     -0.015531
     -1.44481      4.60285     12.00806        -0.018075      0.005789      0.009721
     -1.37186      4.43587     18.90860        -0.004287      0.003527      0.011822
      3.15529      3.40392      1.62946        -0.005096      0.008736     -0.000929
      3.13753      3.39015      8.52222         0.009136      0.019206     -0.020267
      3.13095      3.38027     15.47452         0.010985      0.018354      0.019855
      1.62234      4.86784      5.08149         0.000494     -0.003290     -0.015534
      1.51230      4.71975     12.00806         0.004031     -0.018611      0.009721
      1.62043      4.86642     18.90860        -0.000928     -0.005565      0.011818
      0.00000     -0.00000      1.89789         0.000004     -0.000003     -0.003468
     -4.77607      8.27241     15.80944        -0.000002     -0.000002      0.013084
     -0.00000      0.00000      5.36673        -0.000002     -0.000001     -0.009011
      0.00000     -0.00000      8.75930         0.000000      0.000001     -0.007916
     -0.00000      0.00000     19.16609        -0.000002      0.000002     -0.001962
      1.19630      2.07146      1.65231         0.000323     -0.002521     -0.000836
      1.19160      2.05932      8.51005        -0.003767     -0.007946      0.002027
      1.19016      2.03043     15.52826        -0.000553     -0.009686     -0.000681
      3.58139      6.20114      5.08926         0.001171     -0.002455     -0.005145
      3.48468      5.90964     12.03614        -0.011127     -0.004457     -0.000312
      3.57683      6.19806     18.95216         0.000373     -0.001413      0.003231
      7.16007      0.00029      1.65232         0.002023      0.001542     -0.000832
      7.17294      0.00229      8.51004         0.008784      0.000709      0.002030
      7.19868      0.01550     15.52826         0.008665      0.004362     -0.000691
      2.39110      0.00101      5.08926         0.001537      0.002238     -0.005150
      2.69191      0.06301     12.03614         0.009422     -0.007420     -0.000310
      2.39605     -0.00140     18.95216         0.001035      0.001017      0.003244
     -3.58029      6.20065      1.65232        -0.002345      0.000979     -0.000836
     -3.58845      6.21080      8.51005        -0.005009      0.007242      0.002032
     -3.61276      6.22649     15.52826        -0.008111      0.005326     -0.000688
     -1.19643      2.07026      5.08926        -0.002702      0.000210     -0.005145
     -1.40052      2.29977     12.03614         0.001699      0.011856     -0.000315
     -1.19681      2.07575     18.95216        -0.001400      0.000384      0.003235
     -0.00000      5.51494      6.81657         0.000001     -0.000004      0.004222
     -0.00000      5.51494     13.80346         0.000007     -0.000002     -0.002502
     -0.00000      5.51494     20.67814         0.000002      0.000000      0.002567
      4.77608      2.75747      6.79454         0.000002      0.000003     -0.016162
      4.77608      2.75747     13.79535        -0.000004     -0.000001      0.012151
      4.77608      2.75747     20.65749         0.000030      0.000014      0.007413
      4.77608      2.75747      3.37993        -0.000004     -0.000006     -0.004421
      4.77608      2.75747     10.24940         0.000001      0.000002     -0.012623
      4.77608      2.75747     17.25045        -0.000005      0.000003      0.005958
      0.00000      5.51494      3.35809        -0.000000      0.000000     -0.004618
      0.00000      5.51494     10.25013         0.000003     -0.000006     -0.004283
     -0.00000      5.51494     17.21706         0.000005     -0.000000      0.007847
      3.67276      0.25073      1.66277        -0.000666      0.026484      0.001222
      3.69047      0.24970      8.57566         0.017726      0.005963      0.001806
      3.70144      0.25071     15.48916         0.010704     -0.001326     -0.000897
      1.10391      8.02066      5.11745         0.004572     -0.003000     -0.011853
      1.27500      8.04004     12.03170         0.006549     -0.014504     -0.002239
      1.10570      8.02137     18.94015         0.003491     -0.006308      0.003666
      7.49865      3.05534      1.66277        -0.022463     -0.013912      0.001207
      7.49067      3.07119      8.57566        -0.014055      0.012411      0.001735
      7.48432      3.08019     15.48916        -0.004188      0.009953     -0.000811
     -2.72198      5.21809      5.11745         0.000239      0.005460     -0.011847
     -2.82431      5.35658     12.03170         0.009371      0.012921     -0.002240
     -2.72349      5.21929     18.94015         0.003545      0.006253      0.003733
      3.15683      4.96635      1.66276         0.023297     -0.012630      0.001240
      3.14709      4.95151      8.57566        -0.003711     -0.018368      0.001761
      3.14248      4.94151     15.48916        -0.006526     -0.008651     -0.000859
      1.61807      3.30607      5.11745        -0.004884     -0.002520     -0.011813
      1.54930      3.14820     12.03170        -0.015864      0.001751     -0.002241
      1.61778      3.30416     18.94015        -0.007206      0.000108      0.003659
     -0.00000      0.00000      6.34431        -0.000002     -0.000002      0.019525
      0.00000     -0.00000      9.73459         0.000000     -0.000002      0.014022
     -0.00000      0.00000     20.14542        -0.000001     -0.000002     -0.020304
     -4.77608      8.27241      2.87623        -0.000000     -0.000001      0.000144
     -4.77607      8.27241     16.78878        -0.000001     -0.000000      0.022143
 -----------------------------------------------------------------------------------
    total drift:                                0.000017      0.000136      0.005273


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.84726265 eV

  energy  without entropy=     -926.84726265  energy(sigma->0) =     -926.84726265
 
 d Force = 0.1689569E-02[ 0.120E-02, 0.218E-02]  d Energy = 0.1691771E-02-0.220E-05
 d Force =-0.1356266E+01[-0.137E+01,-0.135E+01]  d Ewald  =-0.1356264E+01-0.151E-05


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001692  1 .order   -0.001690   -0.002181   -0.001198
  (g-gl).g = 0.172E-02      g.g   = 0.171E-02  gl.gl    = 0.240E-02
 g(Force)  = 0.171E-02   g(Stress)= 0.000E+00 ortho     = 0.102E-04
 gamma     =   0.71622
 trial     =   1.26941
 opt step  =   2.81482  (harmonic =   2.81482) maximal distance =0.00550926
 next E    =  -926.847989   (d E  =  -0.00242)


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


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60898.62 KBytes
  max/ min on nodes  :       5699.49       4749.41

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   11.25: real time   11.30


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.47
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.1315002E-02  (-0.1023353E+00)
 number of electron     855.9999952 magnetization 
 augmentation part      122.1667378 magnetization 

 Broyden mixing:
  rms(total) = 0.24243E-01    rms(broyden)= 0.24117E-01
  rms(prec ) = 0.24686E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48559.23395330
  -Hartree energ DENC   =    -17764.85743950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09299730
  PAW double counting   =    101115.81068423  -101109.92895718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.65353318
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84594807 eV

  energy without entropy =     -926.84594807  energy(sigma->0) =     -926.84594807


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




----------------------------------------- Iteration   33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.2378064E-02  (-0.2832342E-02)
 number of electron     855.9999952 magnetization 
 augmentation part      122.1665664 magnetization 

 Broyden mixing:
  rms(total) = 0.93102E-02    rms(broyden)= 0.92699E-02
  rms(prec ) = 0.98234E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9486
  0.9486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48559.23395330
  -Hartree energ DENC   =    -17764.78531593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09092133
  PAW double counting   =    101111.78715624  -101105.90332332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.72806471
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84832614 eV

  energy without entropy =     -926.84832614  energy(sigma->0) =     -926.84832614


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




----------------------------------------- Iteration   33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.28: real time    1.29

 eigenvalue-minimisations  :  5150
 total energy-change (2. order) : 0.2499044E-03  (-0.9033685E-04)
 number of electron     855.9999952 magnetization 
 augmentation part      122.1663561 magnetization 

 Broyden mixing:
  rms(total) = 0.59940E-02    rms(broyden)= 0.59884E-02
  rms(prec ) = 0.63436E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6316
  1.0618  2.2014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48559.23395330
  -Hartree energ DENC   =    -17764.79606052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09290389
  PAW double counting   =    101110.98533830  -101105.09798332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.72257483
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84807623 eV

  energy without entropy =     -926.84807623  energy(sigma->0) =     -926.84807623


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




----------------------------------------- Iteration   33(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.16: real time    1.17

 eigenvalue-minimisations  :  4317
 total energy-change (2. order) : 0.4417202E-04  (-0.6855206E-04)
 number of electron     855.9999952 magnetization 
 augmentation part      122.1659847 magnetization 

 Broyden mixing:
  rms(total) = 0.22002E-02    rms(broyden)= 0.21970E-02
  rms(prec ) = 0.23448E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2897
  2.1411  0.9878  0.7403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48559.23395330
  -Hartree energ DENC   =    -17764.82349834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09604813
  PAW double counting   =    101109.55316547  -101103.65999292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.70405466
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84803206 eV

  energy without entropy =     -926.84803206  energy(sigma->0) =     -926.84803206


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




----------------------------------------- Iteration   33(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.08: real time    1.08
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.48: real time    1.49

 eigenvalue-minimisations  :  6049
 total energy-change (2. order) : 0.1698801E-04  (-0.3718319E-05)
 number of electron     855.9999952 magnetization 
 augmentation part      122.1659772 magnetization 

 Broyden mixing:
  rms(total) = 0.12344E-02    rms(broyden)= 0.12342E-02
  rms(prec ) = 0.13166E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4024
  2.1913  1.2546  1.2546  0.9092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48559.23395330
  -Hartree energ DENC   =    -17764.81176691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09537056
  PAW double counting   =    101109.39042520  -101103.49686027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.71548392
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84801507 eV

  energy without entropy =     -926.84801507  energy(sigma->0) =     -926.84801507


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




----------------------------------------- Iteration   33(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.93: real time    0.94
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.34: real time    1.34

 eigenvalue-minimisations  :  5178
 total energy-change (2. order) : 0.5963375E-07  (-0.4631886E-05)
 number of electron     855.9999952 magnetization 
 augmentation part      122.1660800 magnetization 

 Broyden mixing:
  rms(total) = 0.60007E-03    rms(broyden)= 0.59910E-03
  rms(prec ) = 0.64806E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3728
  2.3677  1.1040  1.1040  1.1441  1.1441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48559.23395330
  -Hartree energ DENC   =    -17764.79597724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09452885
  PAW double counting   =    101108.96317254  -101103.06831349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.73172594
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84801501 eV

  energy without entropy =     -926.84801501  energy(sigma->0) =     -926.84801501


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




----------------------------------------- Iteration   33(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.21: real time    1.22

 eigenvalue-minimisations  :  4607
 total energy-change (2. order) : 0.6373302E-06  (-0.8776434E-06)
 number of electron     855.9999952 magnetization 
 augmentation part      122.1660800 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48559.23395330
  -Hartree energ DENC   =    -17764.79907861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.09486910
  PAW double counting   =    101108.95294451  -101103.05781145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.72923818
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84801437 eV

  energy without entropy =     -926.84801437  energy(sigma->0) =     -926.84801437


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




 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 -71.2820       2 -71.5735       3 -71.6620       4 -71.3916       5 -71.9028
       6 -71.2953       7 -71.2820       8 -71.5735       9 -71.6620      10 -71.3916
      11 -71.9028      12 -71.2953      13 -71.2820      14 -71.5735      15 -71.6620
      16 -71.3916      17 -71.9028      18 -71.2953      19 -71.3411      20 -71.9284
      21 -71.3769      22 -71.2595      23 -71.6600      24 -71.5117      25 -71.3411
      26 -71.9284      27 -71.3770      28 -71.2596      29 -71.6600      30 -71.5117
      31 -71.3411      32 -71.9284      33 -71.3769      34 -71.2596      35 -71.6600
      36 -71.5117      37 -71.4990      38 -71.8522      39 -71.8244      40 -71.5971
      41 -72.1729      42 -71.5734      43 -71.4990      44 -71.8522      45 -71.8243
      46 -71.5971      47 -72.1729      48 -71.5734      49 -71.4990      50 -71.8522
      51 -71.8244      52 -71.5971      53 -72.1729      54 -71.5734      55 -71.4766
      56 -71.8127      57 -71.7750      58 -71.5680      59 -72.2820      60 -71.5462
      61 -71.4766      62 -71.8126      63 -71.7750      64 -71.5680      65 -72.2820
      66 -71.5462      67 -71.4766      68 -71.8126      69 -71.7750      70 -71.5680
      71 -72.2820      72 -71.5462      73 -70.9499      74 -71.1716      75 -71.0495
      76 -71.4050      77 -71.0184      78 -44.3616      79 -44.6584      80 -44.5897
      81 -44.4620      82 -45.3000      83 -44.4305      84 -44.3616      85 -44.6584
      86 -44.5897      87 -44.4620      88 -45.3000      89 -44.4305      90 -44.3616
      91 -44.6583      92 -44.5897      93 -44.4620      94 -45.3001      95 -44.4305
      96 -44.9023      97 -45.2237      98 -44.7063      99 -44.7677     100 -45.1140
     101 -44.6284     102 -44.7311     103 -45.1940     104 -44.8293     105 -44.6203
     106 -45.1420     107 -44.7870     108 -86.3159     109 -86.6564     110 -86.6240
     111 -86.4108     112 -87.0055     113 -86.3852     114 -86.3159     115 -86.6564
     116 -86.6240     117 -86.4108     118 -87.0055     119 -86.3852     120 -86.3159
     121 -86.6564     122 -86.6240     123 -86.4108     124 -87.0055     125 -86.3852
     126 -35.7884     127 -36.2503     128 -35.7202     129 -35.6756     130 -35.8257
 
 
 
 E-fermi :   2.2671     XC(G=0):  -9.9340     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4325      2.00000
      2     -36.4318      2.00000
      3     -36.4318      2.00000
      4     -36.3420      2.00000
      5     -36.3020      2.00000
      6     -36.2680      2.00000
      7     -36.2291      2.00000
      8     -36.0096      2.00000
      9     -35.9430      2.00000
     10     -35.9044      2.00000
     11     -35.8922      2.00000
     12     -35.8391      2.00000
     13     -35.8167      2.00000
     14     -35.7880      2.00000
     15     -35.7850      2.00000
     16     -35.7850      2.00000
     17     -35.7462      2.00000
     18     -35.7398      2.00000
     19     -35.7199      2.00000
     20     -35.7164      2.00000
     21     -35.7164      2.00000
     22     -35.5872      2.00000
     23     -35.5845      2.00000
     24     -35.5845      2.00000
     25     -35.5567      2.00000
     26     -35.5540      2.00000
     27     -35.5540      2.00000
     28     -35.4871      2.00000
     29     -35.4844      2.00000
     30     -35.4844      2.00000
     31     -18.6623      2.00000
     32     -18.6623      2.00000
     33     -18.6483      2.00000
     34     -18.4087      2.00000
     35     -18.3593      2.00000
     36     -18.3593      2.00000
     37     -18.3553      2.00000
     38     -18.2881      2.00000
     39     -18.2881      2.00000
     40     -18.1409      2.00000
     41     -18.1133      2.00000
     42     -18.0850      2.00000
     43     -18.0850      2.00000
     44     -18.0539      2.00000
     45     -18.0539      2.00000
     46     -18.0097      2.00000
     47     -17.9282      2.00000
     48     -17.9282      2.00000
     49     -17.7968      2.00000
     50     -17.7350      2.00000
     51     -17.7267      2.00000
     52     -17.7267      2.00000
     53     -17.5956      2.00000
     54     -17.5729      2.00000
     55     -17.5397      2.00000
     56     -17.5291      2.00000
     57     -17.5291      2.00000
     58     -17.4858      2.00000
     59     -17.4858      2.00000
     60     -17.4342      2.00000
     61     -17.4342      2.00000
     62     -17.3880      2.00000
     63     -17.3879      2.00000
     64     -17.3462      2.00000
     65     -17.2814      2.00000
     66     -17.2814      2.00000
     67     -17.2807      2.00000
     68     -17.2417      2.00000
     69     -17.2417      2.00000
     70     -17.2363      2.00000
     71     -17.2245      2.00000
     72     -17.1992      2.00000
     73     -17.1434      2.00000
     74     -17.1213      2.00000
     75     -17.1209      2.00000
     76     -17.1209      2.00000
     77     -17.0933      2.00000
     78     -17.0928      2.00000
     79     -17.0928      2.00000
     80     -17.0536      2.00000
     81     -17.0463      2.00000
     82     -17.0463      2.00000
     83     -17.0201      2.00000
     84     -17.0201      2.00000
     85     -17.0008      2.00000
     86     -17.0008      2.00000
     87     -16.9905      2.00000
     88     -16.9822      2.00000
     89     -16.9822      2.00000
     90     -16.9529      2.00000
     91     -16.9365      2.00000
     92     -16.9365      2.00000
     93     -16.9312      2.00000
     94     -16.9223      2.00000
     95     -16.8997      2.00000
     96     -16.8997      2.00000
     97     -16.8882      2.00000
     98     -16.8881      2.00000
     99     -16.8690      2.00000
    100     -16.8606      2.00000
    101     -16.8594      2.00000
    102     -16.8594      2.00000
    103     -16.8281      2.00000
    104     -16.8281      2.00000
    105     -16.8131      2.00000
    106     -16.8093      2.00000
    107     -16.8093      2.00000
    108     -16.7903      2.00000
    109     -16.7759      2.00000
    110     -16.7601      2.00000
    111     -16.7601      2.00000
    112     -16.7431      2.00000
    113     -16.7290      2.00000
    114     -16.7290      2.00000
    115     -16.7268      2.00000
    116     -16.7154      2.00000
    117     -16.7154      2.00000
    118     -16.7056      2.00000
    119     -16.7056      2.00000
    120     -16.6794      2.00000
    121     -16.6794      2.00000
    122     -16.6475      2.00000
    123     -16.6475      2.00000
    124     -16.6234      2.00000
    125     -16.6182      2.00000
    126     -16.6077      2.00000
    127     -16.6077      2.00000
    128     -16.5923      2.00000
    129     -16.5923      2.00000
    130     -16.5886      2.00000
    131     -16.5126      2.00000
    132     -16.5126      2.00000
    133     -16.4945      2.00000
    134     -16.4743      2.00000
    135     -16.4743      2.00000
    136     -16.4503      2.00000
    137     -16.3950      2.00000
    138     -16.3950      2.00000
    139     -15.8130      2.00000
    140     -15.8130      2.00000
    141     -15.7937      2.00000
    142     -15.7022      2.00000
    143     -15.7022      2.00000
    144     -15.6768      2.00000
    145     -15.4995      2.00000
    146     -15.4995      2.00000
    147     -15.4962      2.00000
    148     -15.4587      2.00000
    149     -15.4369      2.00000
    150     -15.4369      2.00000
    151     -15.4196      2.00000
    152     -15.4135      2.00000
    153     -15.4135      2.00000
    154     -15.3328      2.00000
    155     -15.3258      2.00000
    156     -15.3258      2.00000
    157     -15.2777      2.00000
    158     -15.2638      2.00000
    159     -15.2638      2.00000
    160     -15.2366      2.00000
    161     -15.2311      2.00000
    162     -15.2311      2.00000
    163     -15.2287      2.00000
    164     -15.2044      2.00000
    165     -15.2044      2.00000
    166     -15.1813      2.00000
    167     -15.1806      2.00000
    168     -15.1806      2.00000
    169     -15.1371      2.00000
    170     -15.1371      2.00000
    171     -15.1191      2.00000
    172     -15.1053      2.00000
    173     -15.1053      2.00000
    174     -15.0779      2.00000
    175     -15.0195      2.00000
    176     -15.0175      2.00000
    177     -15.0175      2.00000
    178     -14.9954      2.00000
    179     -14.9954      2.00000
    180     -14.9869      2.00000
    181     -14.9761      2.00000
    182     -14.9761      2.00000
    183     -14.9743      2.00000
    184     -14.9398      2.00000
    185     -14.8978      2.00000
    186     -14.8957      2.00000
    187     -14.8957      2.00000
    188     -14.8804      2.00000
    189     -14.8803      2.00000
    190     -14.8658      2.00000
    191     -14.8041      2.00000
    192     -14.8041      2.00000
    193     -14.7909      2.00000
    194     -14.7159      2.00000
    195     -14.6242      2.00000
    196     -14.5811      2.00000
    197     -14.4995      2.00000
    198      -5.5975      2.00000
    199      -5.3342      2.00000
    200      -5.3342      2.00000
    201      -5.2095      2.00000
    202      -5.1664      2.00000
    203      -5.0144      2.00000
    204      -5.0143      2.00000
    205      -4.9895      2.00000
    206      -4.9641      2.00000
    207      -4.9641      2.00000
    208      -4.8602      2.00000
    209      -4.7787      2.00000
    210      -4.7787      2.00000
    211      -4.7179      2.00000
    212      -4.7178      2.00000
    213      -4.6906      2.00000
    214      -4.6358      2.00000
    215      -4.6358      2.00000
    216      -3.3954      2.00000
    217      -3.3954      2.00000
    218      -3.3900      2.00000
    219      -3.2795      2.00000
    220      -3.1339      2.00000
    221      -3.1339      2.00000
    222      -3.1234      2.00000
    223      -3.1136      2.00000
    224      -3.1136      2.00000
    225      -3.0781      2.00000
    226      -3.0186      2.00000
    227      -2.9781      2.00000
    228      -2.9781      2.00000
    229      -2.9769      2.00000
    230      -2.9690      2.00000
    231      -2.9690      2.00000
    232      -2.8805      2.00000
    233      -2.8757      2.00000
    234      -2.8757      2.00000
    235      -2.8601      2.00000
    236      -2.8330      2.00000
    237      -2.8330      2.00000
    238      -2.7950      2.00000
    239      -2.7950      2.00000
    240      -2.7780      2.00000
    241      -2.7599      2.00000
    242      -2.7016      2.00000
    243      -2.7016      2.00000
    244      -2.6973      2.00000
    245      -2.6865      2.00000
    246      -2.6590      2.00000
    247      -2.6590      2.00000
    248      -2.6551      2.00000
    249      -2.6031      2.00000
    250      -2.6031      2.00000
    251      -2.5847      2.00000
    252      -2.5698      2.00000
    253      -2.5698      2.00000
    254      -2.5200      2.00000
    255      -2.5120      2.00000
    256      -2.4835      2.00000
    257      -2.4835      2.00000
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    513       9.7171      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
 12.341 -15.028   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.028  18.321  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.520   0.026   0.020  10.243  -0.035  -0.027
 -0.065   0.083   0.026  -8.598  -0.053  -0.035  10.347   0.071
 -0.043   0.054   0.020  -0.053  -8.550  -0.027   0.071  10.283
 -0.029   0.037  10.243  -0.035  -0.027 -12.162   0.047   0.036
  0.082  -0.105  -0.035  10.347   0.071   0.047 -12.303  -0.095
  0.054  -0.069  -0.027   0.071  10.283   0.036  -0.095 -12.217
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.086   0.248   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.081   0.232   0.153  -0.020   0.060   0.040
 -0.086  -0.081   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.248   0.232  -0.037   2.379   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16641.83368-16641.84505-15276.01254    -0.00133    -0.00369    -0.00180
  Hartree  5677.16127  5677.15306  6410.47178    -0.00166    -0.00134    -0.00065
  E(xc)   -4017.01167 -4017.01182 -4012.13924    -0.00012    -0.00000    -0.00001
  Local   -2165.56518 -2165.54827 -4204.38975     0.00047     0.00486     0.00246
  n-local -2152.67426 -2152.67371 -2169.16612     0.00157    -0.00016    -0.00001
  augment  1156.31372  1156.31581  1158.72441     0.00079     0.00000    -0.00000
  Kinetic 14972.91253 14972.91130 14922.89703    -0.00064     0.00011     0.00005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.71745   -50.71888   -49.63464    -0.00093    -0.00022     0.00004
  in kB     -49.59523   -49.59662   -48.53638    -0.00091    -0.00022     0.00004
  external pressure =      -49.24 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 0.443E+01 0.107E+03   -.111E+03 0.502E+01 -.134E+03   0.175E+02 -.945E+01 0.267E+02   0.282E-04 -.297E-03 -.263E-03
   0.967E+02 0.105E+02 0.729E+02   -.115E+03 -.171E+01 -.100E+03   0.182E+02 -.876E+01 0.275E+02   -.180E-03 -.373E-03 -.121E-02
   0.131E+03 0.157E+02 0.127E+03   -.148E+03 -.532E+01 -.152E+03   0.172E+02 -.104E+02 0.256E+02   0.635E-03 -.466E-03 0.716E-03
   -.869E+02 0.288E+01 -.124E+03   0.103E+03 -.139E+02 0.150E+03   -.159E+02 0.111E+02 -.266E+02   0.461E-03 0.752E-03 -.703E-03
   -.151E+03 -.103E+02 -.748E+02   0.169E+03 0.562E+00 0.103E+03   -.180E+02 0.979E+01 -.278E+02   0.528E-03 -.569E-03 0.198E-03
   -.872E+02 -.169E+01 -.903E+02   0.104E+03 -.875E+01 0.118E+03   -.166E+02 0.104E+02 -.276E+02   0.672E-04 -.984E-04 0.326E-03
   -.506E+02 0.788E+02 0.107E+03   0.511E+02 -.986E+02 -.134E+03   -.560E+00 0.199E+02 0.267E+02   0.244E-03 0.172E-03 -.262E-03
   -.574E+02 0.786E+02 0.729E+02   0.590E+02 -.987E+02 -.100E+03   -.153E+01 0.202E+02 0.275E+02   0.414E-03 0.312E-04 -.121E-02
   -.791E+02 0.105E+03 0.127E+03   0.786E+02 -.126E+03 -.152E+03   0.454E+00 0.201E+02 0.256E+02   0.869E-04 0.782E-03 0.716E-03
   0.409E+02 -.767E+02 -.124E+03   -.393E+02 0.960E+02 0.150E+03   -.161E+01 -.193E+02 -.266E+02   -.881E-03 0.230E-04 -.704E-03
   0.846E+02 -.126E+03 -.748E+02   -.851E+02 0.146E+03 0.103E+03   0.498E+00 -.204E+02 -.278E+02   0.230E-03 0.743E-03 0.197E-03
   0.451E+02 -.747E+02 -.903E+02   -.443E+02 0.943E+02 0.118E+03   -.767E+00 -.196E+02 -.276E+02   0.519E-04 0.107E-03 0.326E-03
   -.429E+02 -.832E+02 0.107E+03   0.598E+02 0.936E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   -.271E-03 0.125E-03 -.262E-03
   -.393E+02 -.890E+02 0.729E+02   0.560E+02 0.100E+03 -.100E+03   -.167E+02 -.114E+02 0.275E+02   -.235E-03 0.342E-03 -.121E-02
   -.518E+02 -.121E+03 0.127E+03   0.694E+02 0.131E+03 -.152E+03   -.176E+02 -.965E+01 0.256E+02   -.720E-03 -.317E-03 0.717E-03
   0.459E+02 0.738E+02 -.124E+03   -.635E+02 -.820E+02 0.150E+03   0.175E+02 0.826E+01 -.266E+02   0.420E-03 -.774E-03 -.703E-03
   0.667E+02 0.136E+03 -.748E+02   -.841E+02 -.147E+03 0.103E+03   0.175E+02 0.107E+02 -.278E+02   -.759E-03 -.172E-03 0.198E-03
   0.422E+02 0.764E+02 -.903E+02   -.595E+02 -.855E+02 0.118E+03   0.173E+02 0.911E+01 -.276E+02   -.119E-03 -.884E-05 0.325E-03
   -.936E+02 -.586E+01 0.909E+02   0.111E+03 -.328E+01 -.118E+03   -.178E+02 0.914E+01 0.271E+02   -.162E-03 -.304E-03 -.364E-03
   -.147E+03 -.102E+02 0.636E+02   0.166E+03 0.141E+01 -.909E+02   -.188E+02 0.879E+01 0.273E+02   -.207E-03 -.725E-03 -.830E-03
   -.926E+02 -.106E+01 0.127E+03   0.110E+03 -.867E+01 -.153E+03   -.171E+02 0.973E+01 0.264E+02   0.557E-03 0.706E-03 0.740E-03
   0.873E+02 0.239E+00 -.107E+03   -.104E+03 0.105E+02 0.134E+03   0.163E+02 -.107E+02 -.272E+02   -.123E-04 -.602E-03 0.377E-03
   0.116E+03 0.940E+01 -.128E+03   -.132E+03 0.203E+01 0.154E+03   0.161E+02 -.114E+02 -.262E+02   0.510E-03 -.217E-03 -.108E-02
   0.920E+02 0.739E+01 -.705E+02   -.109E+03 0.261E+01 0.986E+02   0.171E+02 -.100E+02 -.281E+02   0.151E-03 -.515E-03 0.153E-02
   0.519E+02 -.782E+02 0.909E+02   -.529E+02 0.981E+02 -.118E+03   0.985E+00 -.200E+02 0.271E+02   0.345E-03 0.123E-04 -.364E-03
   0.826E+02 -.123E+03 0.636E+02   -.843E+02 0.143E+03 -.909E+02   0.177E+01 -.206E+02 0.273E+02   0.733E-03 0.184E-03 -.830E-03
   0.472E+02 -.797E+02 0.127E+03   -.474E+02 0.994E+02 -.153E+03   0.138E+00 -.197E+02 0.264E+02   -.889E-03 0.127E-03 0.742E-03
   -.439E+02 0.755E+02 -.107E+03   0.427E+02 -.950E+02 0.134E+03   0.112E+01 0.195E+02 -.272E+02   0.529E-03 0.290E-03 0.375E-03
   -.660E+02 0.955E+02 -.128E+03   0.641E+02 -.115E+03 0.154E+03   0.184E+01 0.197E+02 -.262E+02   -.669E-04 0.551E-03 -.108E-02
   -.524E+02 0.760E+02 -.705E+02   0.523E+02 -.958E+02 0.986E+02   0.116E+00 0.198E+02 -.281E+02   0.371E-03 0.387E-03 0.153E-02
   0.417E+02 0.840E+02 0.909E+02   -.586E+02 -.949E+02 -.118E+03   0.168E+02 0.108E+02 0.271E+02   -.184E-03 0.292E-03 -.364E-03
   0.649E+02 0.133E+03 0.636E+02   -.819E+02 -.145E+03 -.909E+02   0.170E+02 0.119E+02 0.273E+02   -.524E-03 0.545E-03 -.830E-03
   0.454E+02 0.807E+02 0.127E+03   -.624E+02 -.907E+02 -.153E+03   0.170E+02 0.997E+01 0.264E+02   0.333E-03 -.834E-03 0.740E-03
   -.434E+02 -.757E+02 -.107E+03   0.609E+02 0.845E+02 0.134E+03   -.174E+02 -.876E+01 -.272E+02   -.517E-03 0.312E-03 0.375E-03
   -.497E+02 -.105E+03 -.128E+03   0.677E+02 0.113E+03 0.154E+03   -.180E+02 -.825E+01 -.262E+02   -.444E-03 -.333E-03 -.108E-02
   -.396E+02 -.834E+02 -.705E+02   0.568E+02 0.932E+02 0.986E+02   -.172E+02 -.981E+01 -.281E+02   -.521E-03 0.126E-03 0.153E-02
   -.636E+02 -.244E+02 0.922E+00   0.894E+02 0.436E+02 -.862E+00   -.258E+02 -.192E+02 -.622E-01   0.205E-05 -.287E-03 0.235E-03
   -.672E+02 -.216E+02 -.334E+02   0.931E+02 0.405E+02 0.335E+02   -.260E+02 -.189E+02 -.901E-01   -.802E-03 0.852E-03 -.144E-02
   -.682E+02 -.185E+02 0.340E+02   0.942E+02 0.372E+02 -.340E+02   -.260E+02 -.187E+02 0.126E-01   -.952E-03 0.380E-03 0.141E-02
   0.638E+02 0.239E+02 -.156E+02   -.895E+02 -.430E+02 0.156E+02   0.258E+02 0.191E+02 -.415E-01   0.284E-03 0.335E-03 -.174E-03
   0.534E+02 0.168E+02 -.271E+01   -.772E+02 -.385E+02 0.279E+01   0.238E+02 0.218E+02 -.804E-01   -.229E-02 0.224E-03 -.357E-03
   0.631E+02 0.232E+02 0.169E+02   -.889E+02 -.423E+02 -.166E+02   0.257E+02 0.191E+02 -.209E+00   0.251E-03 0.711E-03 0.477E-03
   0.530E+02 -.429E+02 0.922E+00   -.825E+02 0.556E+02 -.863E+00   0.295E+02 -.127E+02 -.622E-01   0.245E-03 0.146E-03 0.235E-03
   0.523E+02 -.474E+02 -.334E+02   -.816E+02 0.604E+02 0.335E+02   0.293E+02 -.130E+02 -.901E-01   -.337E-03 -.112E-02 -.144E-02
   0.501E+02 -.498E+02 0.340E+02   -.793E+02 0.630E+02 -.340E+02   0.292E+02 -.132E+02 0.126E-01   0.146E-03 -.102E-02 0.141E-02
   -.526E+02 0.433E+02 -.156E+02   0.820E+02 -.560E+02 0.156E+02   -.294E+02 0.128E+02 -.414E-01   -.433E-03 0.789E-04 -.175E-03
   -.412E+02 0.379E+02 -.271E+01   0.719E+02 -.476E+02 0.279E+01   -.307E+02 0.973E+01 -.804E-01   0.950E-03 -.210E-02 -.357E-03
   -.517E+02 0.431E+02 0.169E+02   0.811E+02 -.558E+02 -.166E+02   -.294E+02 0.127E+02 -.209E+00   -.741E-03 -.140E-03 0.478E-03
   0.106E+02 0.673E+02 0.921E+00   -.691E+01 -.992E+02 -.862E+00   -.373E+01 0.319E+02 -.622E-01   -.248E-03 0.141E-03 0.235E-03
   0.149E+02 0.690E+02 -.334E+02   -.115E+02 -.101E+03 0.335E+02   -.336E+01 0.319E+02 -.901E-01   0.114E-02 0.269E-03 -.144E-02
   0.181E+02 0.683E+02 0.340E+02   -.149E+02 -.100E+03 -.340E+02   -.314E+01 0.319E+02 0.126E-01   0.807E-03 0.635E-03 0.141E-02
   -.112E+02 -.672E+02 -.156E+02   0.750E+01 0.991E+02 0.156E+02   0.367E+01 -.319E+02 -.415E-01   0.148E-03 -.415E-03 -.175E-03
   -.122E+02 -.546E+02 -.271E+01   0.523E+01 0.861E+02 0.279E+01   0.695E+01 -.315E+02 -.804E-01   0.134E-02 0.187E-02 -.356E-03
   -.115E+02 -.663E+02 0.169E+02   0.778E+01 0.981E+02 -.166E+02   0.369E+01 -.318E+02 -.209E+00   0.490E-03 -.572E-03 0.478E-03
   -.859E+02 0.134E+02 0.343E+01   0.114E+03 0.140E+01 -.413E+01   -.285E+02 -.148E+02 0.705E+00   0.645E-04 0.384E-04 -.144E-03
   -.878E+02 0.175E+02 -.234E+02   0.116E+03 -.265E+01 0.219E+02   -.286E+02 -.148E+02 0.151E+01   0.146E-03 -.488E-03 -.360E-02
   -.900E+02 0.204E+02 0.286E+02   0.119E+03 -.566E+01 -.284E+02   -.288E+02 -.148E+02 -.134E+00   0.226E-03 0.293E-03 0.362E-02
   0.860E+02 -.125E+02 -.136E+02   -.115E+03 -.227E+01 0.126E+02   0.285E+02 0.148E+02 0.974E+00   -.154E-03 0.340E-03 -.165E-02
   0.698E+02 0.865E+01 -.134E+01   -.957E+02 -.249E+02 0.851E+00   0.259E+02 0.162E+02 0.499E+00   -.216E-03 0.133E-02 0.321E-03
   0.855E+02 -.120E+02 0.213E+02   -.114E+03 -.283E+01 -.218E+02   0.284E+02 0.148E+02 0.470E+00   -.675E-04 -.297E-03 0.122E-02
   0.314E+02 -.811E+02 0.343E+01   -.584E+02 0.984E+02 -.413E+01   0.271E+02 -.172E+02 0.705E+00   -.669E-04 0.372E-04 -.145E-03
   0.287E+02 -.848E+02 -.234E+02   -.559E+02 0.102E+03 0.219E+02   0.271E+02 -.173E+02 0.151E+01   0.346E-03 0.371E-03 -.360E-02
   0.273E+02 -.881E+02 0.286E+02   -.545E+02 0.106E+03 -.284E+02   0.272E+02 -.176E+02 -.134E+00   -.367E-03 0.470E-04 0.362E-02
   -.321E+02 0.807E+02 -.136E+02   0.592E+02 -.980E+02 0.126E+02   -.271E+02 0.173E+02 0.974E+00   -.215E-03 -.305E-03 -.165E-02
   -.424E+02 0.561E+02 -.134E+01   0.694E+02 -.704E+02 0.850E+00   -.270E+02 0.143E+02 0.499E+00   -.104E-02 -.855E-03 0.321E-03
   -.324E+02 0.800E+02 0.213E+02   0.594E+02 -.973E+02 -.218E+02   -.271E+02 0.172E+02 0.470E+00   0.292E-03 0.892E-04 0.122E-02
   0.546E+02 0.677E+02 0.343E+01   -.560E+02 -.998E+02 -.413E+01   0.140E+01 0.320E+02 0.705E+00   0.151E-05 -.759E-04 -.144E-03
   0.590E+02 0.673E+02 -.234E+02   -.605E+02 -.994E+02 0.219E+02   0.145E+01 0.322E+02 0.151E+01   -.497E-03 0.116E-03 -.360E-02
   0.627E+02 0.677E+02 0.286E+02   -.643E+02 -.100E+03 -.284E+02   0.162E+01 0.323E+02 -.134E+00   0.141E-03 -.341E-03 0.362E-02
   -.539E+02 -.682E+02 -.136E+02   0.553E+02 0.100E+03 0.126E+02   -.144E+01 -.321E+02 0.974E+00   0.371E-03 -.353E-04 -.165E-02
   -.274E+02 -.648E+02 -.134E+01   0.263E+02 0.953E+02 0.851E+00   0.110E+01 -.305E+02 0.499E+00   0.126E-02 -.476E-03 0.321E-03
   -.531E+02 -.680E+02 0.213E+02   0.545E+02 0.100E+03 -.218E+02   -.138E+01 -.320E+02 0.470E+00   -.225E-03 0.207E-03 0.122E-02
   -.252E-03 -.533E-03 0.296E+02   0.209E-03 0.579E-03 -.625E+02   0.435E-04 -.473E-04 0.329E+02   -.377E-06 0.825E-07 -.167E-03
   0.341E-03 -.848E-04 0.104E+03   -.362E-03 0.983E-04 -.137E+03   0.209E-04 -.168E-04 0.327E+02   -.165E-05 0.115E-05 0.411E-02
   0.359E-03 0.554E-03 0.926E+01   -.333E-03 -.602E-03 -.422E+02   -.284E-04 0.460E-04 0.329E+02   -.781E-06 0.619E-06 0.262E-03
   -.218E-04 -.595E-03 -.416E+02   -.661E-05 0.553E-03 0.821E+01   0.248E-04 0.506E-04 0.334E+02   -.147E-05 0.319E-06 -.275E-02
   0.296E-03 0.393E-03 0.483E+02   -.311E-03 -.397E-03 -.810E+02   0.161E-04 0.492E-05 0.327E+02   -.631E-06 0.481E-06 -.901E-03
   0.108E+03 0.476E+02 0.541E+01   -.106E+03 -.484E+02 -.534E+01   -.196E+01 0.772E+00 -.750E-01   -.767E-04 -.326E-03 0.141E-03
   0.117E+03 0.591E+02 -.786E+02   -.115E+03 -.598E+02 0.779E+02   -.185E+01 0.739E+00 0.720E+00   -.256E-04 0.292E-03 -.353E-02
   0.126E+03 0.658E+02 0.983E+02   -.124E+03 -.668E+02 -.974E+02   -.177E+01 0.975E+00 -.935E+00   -.175E-03 -.239E-03 0.349E-02
   -.108E+03 -.482E+02 -.309E+02   0.106E+03 0.489E+02 0.305E+02   0.200E+01 -.759E+00 0.376E+00   -.165E-04 -.524E-04 -.858E-03
   -.144E+03 -.184E+03 -.115E+02   0.141E+03 0.182E+03 0.115E+02   0.302E+01 0.229E+01 -.114E-04   -.376E-03 -.595E-03 -.343E-03
   -.107E+03 -.474E+02 0.415E+02   0.105E+03 0.482E+02 -.410E+02   0.201E+01 -.765E+00 -.513E+00   0.265E-03 0.603E-03 0.101E-02
   -.951E+02 0.694E+02 0.541E+01   0.947E+02 -.673E+02 -.534E+01   0.313E+00 -.209E+01 -.750E-01   0.320E-03 0.972E-04 0.141E-03
   -.110E+03 0.715E+02 -.786E+02   0.109E+03 -.696E+02 0.779E+02   0.286E+00 -.197E+01 0.720E+00   -.239E-03 -.162E-03 -.353E-02
   -.120E+03 0.761E+02 0.983E+02   0.120E+03 -.740E+02 -.974E+02   0.396E-01 -.202E+01 -.935E+00   0.295E-03 -.276E-04 0.349E-02
   0.956E+02 -.692E+02 -.309E+02   -.952E+02 0.671E+02 0.305E+02   -.343E+00 0.211E+01 0.376E+00   0.551E-04 0.148E-04 -.860E-03
   0.232E+03 -.328E+02 -.115E+02   -.228E+03 0.313E+02 0.115E+02   -.349E+01 0.147E+01 -.138E-04   0.705E-03 -.263E-04 -.343E-03
   0.947E+02 -.693E+02 0.415E+02   -.944E+02 0.671E+02 -.410E+02   -.342E+00 0.212E+01 -.513E+00   -.653E-03 -.694E-04 0.101E-02
   -.126E+02 -.117E+03 0.541E+01   0.109E+02 0.116E+03 -.534E+01   0.165E+01 0.131E+01 -.750E-01   -.245E-03 0.229E-03 0.141E-03
   -.719E+01 -.131E+03 -.786E+02   0.561E+01 0.129E+03 0.779E+02   0.157E+01 0.123E+01 0.720E+00   0.262E-03 -.124E-03 -.353E-02
   -.590E+01 -.142E+03 0.983E+02   0.417E+01 0.141E+03 -.974E+02   0.173E+01 0.104E+01 -.935E+00   -.121E-03 0.269E-03 0.349E-02
   0.122E+02 0.117E+03 -.309E+02   -.105E+02 -.116E+03 0.305E+02   -.166E+01 -.135E+01 0.376E+00   -.389E-04 0.403E-04 -.858E-03
   -.875E+02 0.217E+03 -.115E+02   0.871E+02 -.213E+03 0.115E+02   0.473E+00 -.376E+01 -.498E-04   -.327E-03 0.622E-03 -.343E-03
   0.126E+02 0.117E+03 0.415E+02   -.109E+02 -.115E+03 -.410E+02   -.167E+01 -.136E+01 -.513E+00   0.388E-03 -.531E-03 0.101E-02
   0.490E-03 0.479E-03 -.110E+03   -.475E-03 -.465E-03 0.109E+03   -.834E-05 -.118E-04 0.571E+00   -.212E-05 -.376E-05 -.208E-02
   -.214E-03 -.302E-03 0.864E+01   0.233E-03 0.283E-03 -.737E+01   -.106E-04 0.137E-04 -.128E+01   0.382E-06 0.154E-06 0.238E-02
   0.924E-03 0.659E-03 -.330E+02   -.908E-03 -.647E-03 0.334E+02   -.171E-04 -.117E-04 -.355E+00   0.407E-06 0.501E-06 0.803E-04
   -.154E-02 0.112E-03 0.148E+01   0.152E-02 -.612E-04 -.239E+01   0.191E-04 -.424E-04 0.902E+00   0.858E-06 -.601E-06 -.297E-02
   -.552E-03 -.334E-03 0.100E+03   0.523E-03 0.318E-03 -.991E+02   0.240E-04 0.141E-04 -.109E+01   0.137E-05 -.701E-06 0.261E-02
   -.159E-02 0.153E-03 0.722E+02   0.157E-02 -.119E-03 -.721E+02   0.221E-04 -.277E-04 -.145E+00   -.457E-07 -.552E-06 0.350E-03
   -.715E-03 -.647E-03 -.721E+02   0.701E-03 0.638E-03 0.719E+02   0.118E-04 0.770E-05 0.181E+00   -.232E-06 -.953E-06 0.405E-03
   -.251E-03 -.202E-03 -.105E+03   0.238E-03 0.217E-03 0.104E+03   0.807E-05 -.148E-05 0.975E+00   0.138E-05 -.130E-05 -.316E-02
   -.110E-02 0.396E-03 0.797E+00   0.107E-02 -.359E-03 0.133E+00   0.297E-04 0.859E-05 -.924E+00   0.173E-05 -.751E-06 0.273E-02
   0.167E-02 0.131E-03 0.339E+02   -.164E-02 -.151E-03 -.344E+02   -.316E-04 0.199E-04 0.411E+00   0.554E-06 0.192E-06 0.158E-03
   0.356E-03 -.635E-03 -.131E+02   -.331E-03 0.605E-03 0.120E+02   -.199E-04 0.256E-04 0.116E+01   0.387E-06 -.181E-05 -.304E-02
   0.532E-03 -.242E-03 0.111E+03   -.501E-03 0.217E-03 -.111E+03   -.258E-04 0.207E-04 -.564E+00   -.661E-07 -.262E-06 0.268E-02
   0.952E+01 0.417E+02 0.169E+01   -.105E+02 -.409E+02 -.155E+01   0.998E+00 -.731E+00 -.141E+00   -.459E-04 -.154E-04 0.768E-04
   0.149E+02 0.458E+02 -.242E+02   -.158E+02 -.450E+02 0.240E+02   0.936E+00 -.821E+00 0.209E+00   0.248E-03 -.304E-03 -.164E-02
   0.163E+02 0.477E+02 0.268E+02   -.172E+02 -.468E+02 -.263E+02   0.894E+00 -.887E+00 -.554E+00   0.159E-03 -.153E-03 0.163E-02
   -.942E+01 -.412E+02 -.128E+02   0.104E+02 0.404E+02 0.127E+02   -.982E+00 0.750E+00 0.113E+00   -.124E-04 0.215E-03 -.445E-03
   -.383E+02 -.291E+02 -.226E+01   0.406E+02 0.285E+02 0.246E+01   -.223E+01 0.637E+00 -.204E+00   0.123E-03 -.153E-03 -.165E-03
   -.959E+01 -.410E+02 0.169E+02   0.106E+02 0.402E+02 -.166E+02   -.102E+01 0.780E+00 -.371E+00   0.155E-03 0.276E-04 0.483E-03
   -.408E+02 -.126E+02 0.169E+01   0.407E+02 0.114E+02 -.155E+01   0.134E+00 0.123E+01 -.141E+00   0.372E-04 -.327E-04 0.768E-04
   -.471E+02 -.100E+02 -.242E+02   0.469E+02 0.880E+01 0.240E+02   0.243E+00 0.122E+01 0.209E+00   0.141E-03 0.366E-03 -.164E-02
   -.495E+02 -.976E+01 0.268E+02   0.491E+02 0.854E+01 -.263E+02   0.321E+00 0.122E+01 -.554E+00   0.535E-04 0.212E-03 0.163E-02
   0.404E+02 0.124E+02 -.128E+02   -.402E+02 -.112E+02 0.127E+02   -.159E+00 -.123E+01 0.113E+00   -.179E-03 -.119E-03 -.445E-03
   0.444E+02 -.187E+02 -.226E+01   -.449E+02 0.209E+02 0.246E+01   0.563E+00 -.225E+01 -.204E+00   0.724E-04 0.182E-03 -.165E-03
   0.403E+02 0.122E+02 0.169E+02   -.401E+02 -.109E+02 -.166E+02   -.167E+00 -.127E+01 -.371E+00   -.101E-03 0.120E-03 0.482E-03
   0.313E+02 -.291E+02 0.169E+01   -.302E+02 0.296E+02 -.155E+01   -.113E+01 -.499E+00 -.141E+00   0.985E-05 0.480E-04 0.772E-04
   0.322E+02 -.358E+02 -.242E+02   -.311E+02 0.362E+02 0.240E+02   -.118E+01 -.400E+00 0.209E+00   -.388E-03 -.626E-04 -.164E-02
   0.332E+02 -.380E+02 0.268E+02   -.320E+02 0.383E+02 -.263E+02   -.122E+01 -.331E+00 -.554E+00   -.212E-03 -.608E-04 0.163E-02
   -.310E+02 0.288E+02 -.128E+02   0.298E+02 -.292E+02 0.127E+02   0.114E+01 0.475E+00 0.112E+00   0.192E-03 -.964E-04 -.444E-03
   -.603E+01 0.478E+02 -.226E+01   0.438E+01 -.494E+02 0.246E+01   0.167E+01 0.161E+01 -.204E+00   -.195E-03 -.301E-04 -.166E-03
   -.307E+02 0.288E+02 0.169E+02   0.295E+02 -.293E+02 -.166E+02   0.119E+01 0.492E+00 -.371E+00   -.537E-04 -.148E-03 0.482E-03
   0.310E-04 0.302E-04 -.786E+02   -.406E-04 -.275E-04 0.865E+02   0.799E-05 -.377E-05 -.788E+01   -.155E-06 0.146E-06 -.218E-03
   0.171E-04 -.171E-03 -.954E+02   -.226E-05 0.180E-03 0.103E+03   -.123E-04 -.123E-04 -.787E+01   -.237E-06 0.861E-07 -.404E-03
   -.106E-04 0.892E-04 -.731E+02   0.751E-05 -.981E-04 0.810E+02   0.277E-05 0.712E-05 -.784E+01   -.856E-07 0.922E-07 -.122E-05
   -.519E-04 -.542E-04 -.761E+02   0.676E-04 0.543E-04 0.840E+02   -.141E-04 0.132E-05 -.786E+01   -.891E-07 0.227E-07 -.195E-04
   0.142E-04 -.123E-04 -.660E+02   -.644E-05 0.133E-04 0.739E+02   -.100E-04 -.196E-06 -.786E+01   -.177E-06 0.138E-06 0.358E-03
 -----------------------------------------------------------------------------------------------
   0.775E-03 0.363E-03 -.123E+03   0.227E-12 -.321E-12 -.568E-12   -.808E-03 -.296E-03 0.123E+03   0.268E-05 -.101E-04 -.196E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84029      0.68326      0.42336         0.006781     -0.001090      0.009505
      2.83273      0.66127      7.35370        -0.004035     -0.014282      0.015270
      2.91104      0.71855     14.22951         0.018330     -0.010792      0.036920
      1.86241      7.53178      6.38454        -0.006456     -0.003204     -0.013840
      2.09743      7.59496     13.26944        -0.001912      0.007137     -0.000411
      1.88150      7.55219     20.19846        -0.007043     -0.000849     -0.010164
      7.54030      2.11812      0.42336        -0.002448      0.006464      0.009577
      7.56313      2.12257      7.35371         0.014383      0.003597      0.015217
      7.47436      2.16175     14.22952         0.000170      0.021229      0.036852
     -2.67784      6.11941      6.38454         0.006021     -0.003998     -0.013853
     -2.85007      6.29136     13.26944        -0.005238     -0.005246     -0.000406
     -2.70507      6.12574     20.19846         0.004264     -0.005694     -0.010210
      3.94766      5.47102      0.42336        -0.004380     -0.005364      0.009585
      3.93239      5.48857      7.35371        -0.010282      0.010684      0.015149
      3.94284      5.39210     14.22951        -0.018462     -0.010450      0.036847
      0.81544      2.89362      6.38454         0.000457      0.007197     -0.013841
      0.75264      2.65850     13.26944         0.007163     -0.001916     -0.000452
      0.82357      2.86688     20.19846         0.002751      0.006504     -0.010105
      1.94623      7.59745      3.88427        -0.011735      0.001907      0.011637
      2.13918      7.62992     10.80772        -0.017709     -0.000550      0.008952
      1.93053      7.58029     17.69583        -0.007926     -0.000813      0.018572
      2.90524      0.72720      2.92597         0.006100      0.000665     -0.011994
      2.96603      0.75344      9.85857         0.016580     -0.008329     -0.030780
      2.90738      0.70212     16.73698         0.002969     -0.012736     -0.023723
     -2.77664      6.15918      3.88428         0.004219     -0.011132      0.011644
     -2.90122      6.31004     10.80772         0.009332     -0.015062      0.008949
     -2.75392      6.15416     17.69583         0.004664     -0.006353      0.018441
      7.46977      2.15241      2.92597        -0.003626      0.004930     -0.011969
      7.41665      2.19194      9.85857        -0.001086      0.018392     -0.030541
      7.49042      2.16680     16.73698         0.009546      0.008971     -0.023777
      0.83039      2.78819      3.88427         0.007534      0.009220      0.011658
      0.76204      2.60486     10.80772         0.008362      0.015590      0.008947
      0.82338      2.81037     17.69583         0.003212      0.007246      0.018507
      3.95322      5.39281      2.92597        -0.002433     -0.005601     -0.011939
      3.94556      5.32703      9.85857        -0.015473     -0.010191     -0.030695
      3.93044      5.40349     16.73698        -0.012508      0.003806     -0.023729
     -0.84663      4.02723      1.67194         0.002318      0.004679     -0.002694
     -0.84766      4.03467      8.61693        -0.016063      0.012377     -0.012402
     -0.85110      4.04044     15.45944        -0.020955      0.010343      0.009543
      5.62104      4.24927      5.13996        -0.007505     -0.003408     -0.010104
      5.58188      4.30488     12.04047         0.030875      0.030572     -0.000492
      5.62058      4.24841     18.94085        -0.000824     -0.001798      0.007667
      1.71171      5.52559      1.67194        -0.005189     -0.000356     -0.002708
      1.70577      5.52097      8.61693        -0.002690     -0.020097     -0.012395
      1.70250      5.51511     15.45944         0.001473     -0.023281      0.009546
      3.06166      2.74334      5.13996         0.006803     -0.004831     -0.010092
      3.03308      2.68161     12.04047        -0.041959      0.011445     -0.000491
      3.06264      2.74337     18.94084         0.002023      0.000160      0.007674
     -0.86509      6.99200      1.67194         0.002899     -0.004340     -0.002692
     -0.85812      6.98916      8.61693         0.018741      0.007785     -0.012415
     -0.85141      6.98926     15.45944         0.019437      0.012945      0.009545
      5.64554      1.27981      5.13996         0.000786      0.008304     -0.010098
      5.71328      1.28592     12.04047         0.011054     -0.042090     -0.000504
      5.64502      1.28064     18.94085        -0.001139      0.001629      0.007666
      5.02683      1.03059      1.62924        -0.004992     -0.003738      0.002257
      5.04797      1.02213      8.51958        -0.012598      0.011430     -0.010220
      5.06000      1.02206     15.47714        -0.018576      0.002884      0.005911
     -0.25088      7.24361      5.07987         0.006875     -0.001160     -0.000395
     -0.06728      7.22433     12.00886         0.021636      0.007291      0.008340
     -0.24856      7.24214     18.90958         0.009350      0.003656      0.003513
      6.14622      3.83806      1.62924         0.005733     -0.002458      0.002250
      6.14298      3.86061      8.51957        -0.003412     -0.016777     -0.010203
      6.13702      3.87106     15.47714         0.006750     -0.017510      0.005905
     -1.37163      4.43335      5.07986        -0.002454      0.006547     -0.000394
     -1.44673      4.60199     12.00886        -0.017157      0.015107      0.008351
     -1.37152      4.43609     18.90958        -0.007752      0.006218      0.003518
      3.15519      3.40375      1.62924        -0.000737      0.006234      0.002251
      3.13729      3.38967      8.51957         0.016221      0.005275     -0.010210
      3.13122      3.37929     15.47714         0.011782      0.014626      0.005899
      1.62250      4.86787      5.07987        -0.004434     -0.005354     -0.000395
      1.51401      4.71851     12.00886        -0.004508     -0.022492      0.008353
      1.62006      4.86660     18.90958        -0.001510     -0.009859      0.003512
      0.00000     -0.00000      1.89769         0.000000     -0.000002     -0.003067
     -4.77607      8.27241     15.81202        -0.000001     -0.000003      0.030871
     -0.00000      0.00000      5.36737        -0.000003     -0.000001     -0.017776
      0.00000     -0.00000      8.75865        -0.000005      0.000008     -0.002551
     -0.00000      0.00000     19.16501         0.000001      0.000002      0.005473
      1.19623      2.07127      1.65226        -0.001855     -0.000435     -0.000892
      1.19171      2.05875      8.50930        -0.005836     -0.009144      0.011487
      1.19035      2.02931     15.52913        -0.000545     -0.007534     -0.009588
      3.58135      6.20093      5.08867         0.002567      0.001024      0.001091
      3.48427      5.90818     12.03621        -0.007925      0.003424     -0.002108
      3.57678      6.19805     18.95266         0.000073     -0.003431     -0.003019
      7.16027      0.00032      1.65226         0.001305     -0.001393     -0.000896
      7.17338      0.00267      8.50930         0.010847     -0.000497      0.011483
      7.19956      0.01622     15.52913         0.006798      0.003296     -0.009596
      2.39131      0.00108      5.08867        -0.002174      0.001710      0.001082
      2.69338      0.06338     12.03621         0.000996     -0.008595     -0.002096
      2.39609     -0.00144     18.95266         0.002930      0.001773     -0.003002
     -3.58042      6.20081      1.65226         0.000559      0.001825     -0.000902
     -3.58900      6.21099      8.50930        -0.005000      0.009629      0.011498
     -3.61382      6.22689     15.52913        -0.006251      0.004243     -0.009598
     -1.19659      2.07040      5.08867        -0.000385     -0.002735      0.001088
     -1.40158      2.30085     12.03621         0.006919      0.005146     -0.002098
     -1.19680      2.07580     18.95266        -0.003001      0.001653     -0.003016
     -0.00000      5.51494      6.81727         0.000005     -0.000001     -0.000612
     -0.00000      5.51494     13.80356         0.000009     -0.000006     -0.008670
     -0.00000      5.51494     20.67823         0.000000      0.000001      0.006141
      4.77608      2.75747      6.79254         0.000006      0.000007     -0.007635
      4.77608      2.75747     13.79709        -0.000004     -0.000003     -0.001999
      4.77608      2.75747     20.65871         0.000003      0.000005     -0.009167
      4.77608      2.75747      3.37942        -0.000002     -0.000003      0.001497
      4.77608      2.75747     10.24793        -0.000003      0.000012     -0.000297
      4.77608      2.75747     17.25120        -0.000005      0.000044      0.008812
      0.00000      5.51494      3.35762         0.000002      0.000000     -0.005631
      0.00000      5.51494     10.24918         0.000006     -0.000006      0.015984
     -0.00000      5.51494     17.21768         0.000006     -0.000004     -0.002049
      3.67291      0.25101      1.66270        -0.004466      0.004305      0.000038
      3.69156      0.25011      8.57553        -0.013648     -0.003376      0.015316
      3.70260      0.25101     15.48913        -0.008141     -0.004534     -0.006676
      1.10397      8.02038      5.11734         0.011961     -0.012407     -0.022613
      1.27607      8.04107     12.03196        -0.011310      0.006542     -0.010399
      1.10579      8.02104     18.94012         0.007593     -0.008544      0.009157
      7.49833      3.05533      1.66270        -0.001499     -0.006043     -0.000045
      7.48978      3.07192      8.57553         0.009516     -0.009869      0.015118
      7.48348      3.08104     15.48913         0.008038     -0.004752     -0.006557
     -2.72176      5.21829      5.11734         0.004668      0.016503     -0.022615
     -2.82573      5.35698     12.03196         0.000091     -0.013019     -0.010412
     -2.72325      5.21953     18.94012         0.003471      0.010801      0.009323
      3.15700      4.96608      1.66270         0.005931      0.001705     -0.000068
      3.14691      4.95037      8.57553         0.003854      0.013367      0.015333
      3.14216      4.94036     15.48913         0.000110      0.009281     -0.006589
      1.61779      3.30616      5.11734        -0.016747     -0.004206     -0.022643
      1.54966      3.14677     12.03196         0.011294      0.006726     -0.010378
      1.61745      3.30424     18.94012        -0.011143     -0.002320      0.009156
     -0.00000      0.00000      6.34483        -0.000002     -0.000001      0.024230
      0.00000     -0.00000      9.73404         0.000003     -0.000003      0.010423
     -0.00000      0.00000     20.14443        -0.000000     -0.000002     -0.023874
     -4.77608      8.27241      2.87604         0.000002      0.000001      0.000215
     -4.77607      8.27241     16.79180        -0.000002      0.000001      0.001720
 -----------------------------------------------------------------------------------
    total drift:                               -0.000030      0.000057      0.007669


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.84801437 eV

  energy  without entropy=     -926.84801437  energy(sigma->0) =     -926.84801437
 
 d Force = 0.7383075E-03[ 0.185E-04, 0.146E-02]  d Energy = 0.7517277E-03-0.134E-04
 d Force =-0.1676432E+01[-0.169E+01,-0.166E+01]  d Ewald  =-0.1676423E+01-0.890E-05


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60894.26 KBytes
  max/ min on nodes  :       5699.54       4749.45

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   11.46: real time   11.52


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.3034956E-03  (-0.4589322E-01)
 number of electron     855.9999958 magnetization 
 augmentation part      122.1717321 magnetization 

 Broyden mixing:
  rms(total) = 0.25688E-01    rms(broyden)= 0.25635E-01
  rms(prec ) = 0.25911E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48553.83515675
  -Hartree energ DENC   =    -17768.68925691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.15417746
  PAW double counting   =    101108.89916170  -101103.00353526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.29735532
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84771152 eV

  energy without entropy =     -926.84771152  energy(sigma->0) =     -926.84771152


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




----------------------------------------- Iteration   34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.1048265E-02  (-0.1279316E-02)
 number of electron     855.9999958 magnetization 
 augmentation part      122.1698420 magnetization 

 Broyden mixing:
  rms(total) = 0.77025E-02    rms(broyden)= 0.76766E-02
  rms(prec ) = 0.80965E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0872
  1.0872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48553.83515675
  -Hartree energ DENC   =    -17769.44610032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.20595074
  PAW double counting   =    101181.83634605  -101175.94232600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.59172706
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84875978 eV

  energy without entropy =     -926.84875978  energy(sigma->0) =     -926.84875978


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




----------------------------------------- Iteration   34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.80: real time    0.80
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.20: real time    1.21

 eigenvalue-minimisations  :  4619
 total energy-change (2. order) : 0.1512409E-03  (-0.4288431E-04)
 number of electron     855.9999958 magnetization 
 augmentation part      122.1711348 magnetization 

 Broyden mixing:
  rms(total) = 0.43578E-02    rms(broyden)= 0.43537E-02
  rms(prec ) = 0.45776E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6367
  1.0104  2.2630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48553.83515675
  -Hartree energ DENC   =    -17769.53572733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.20699966
  PAW double counting   =    101197.89632184  -101192.01508743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.49021210
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84860854 eV

  energy without entropy =     -926.84860854  energy(sigma->0) =     -926.84860854


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




----------------------------------------- Iteration   34(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.14: real time    1.14

 eigenvalue-minimisations  :  4185
 total energy-change (2. order) : 0.1963571E-04  (-0.3091141E-04)
 number of electron     855.9999958 magnetization 
 augmentation part      122.1733118 magnetization 

 Broyden mixing:
  rms(total) = 0.14444E-02    rms(broyden)= 0.14419E-02
  rms(prec ) = 0.15323E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4435
  2.2162  1.0571  1.0571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48553.83515675
  -Hartree energ DENC   =    -17769.60676123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.20625871
  PAW double counting   =    101217.25518694  -101211.39238289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.39998725
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84858890 eV

  energy without entropy =     -926.84858890  energy(sigma->0) =     -926.84858890


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




----------------------------------------- Iteration   34(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.92: real time    0.93
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.33: real time    1.34

 eigenvalue-minimisations  :  5171
 total energy-change (2. order) : 0.8453091E-05  (-0.2157216E-05)
 number of electron     855.9999958 magnetization 
 augmentation part      122.1728783 magnetization 

 Broyden mixing:
  rms(total) = 0.68819E-03    rms(broyden)= 0.68783E-03
  rms(prec ) = 0.72811E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4478
  2.3907  0.8628  1.1904  1.3471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48553.83515675
  -Hartree energ DENC   =    -17769.65081741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21018279
  PAW double counting   =    101220.47654161  -101214.61676611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.35681815
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84858045 eV

  energy without entropy =     -926.84858045  energy(sigma->0) =     -926.84858045


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




----------------------------------------- Iteration   34(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.83: real time    0.83
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.23: real time    1.24

 eigenvalue-minimisations  :  4542
 total energy-change (2. order) : 0.1455322E-05  (-0.8031406E-06)
 number of electron     855.9999958 magnetization 
 augmentation part      122.1724316 magnetization 

 Broyden mixing:
  rms(total) = 0.25763E-03    rms(broyden)= 0.25744E-03
  rms(prec ) = 0.28377E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4118
  2.3251  0.9984  1.3031  1.2162  1.2162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48553.83515675
  -Hartree energ DENC   =    -17769.65279610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21079468
  PAW double counting   =    101223.79457010  -101217.93770127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.35254322
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84857900 eV

  energy without entropy =     -926.84857900  energy(sigma->0) =     -926.84857900


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




----------------------------------------- Iteration   34(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.48: real time    0.49
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.84: real time    0.84

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.1059816E-06  (-0.1754946E-06)
 number of electron     855.9999958 magnetization 
 augmentation part      122.1724316 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48553.83515675
  -Hartree energ DENC   =    -17769.63224804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.20923514
  PAW double counting   =    101223.65951846  -101217.80307636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.37110490
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84857889 eV

  energy without entropy =     -926.84857889  energy(sigma->0) =     -926.84857889


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




 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 -71.2834       2 -71.5693       3 -71.6651       4 -71.3898       5 -71.8995
       6 -71.2961       7 -71.2834       8 -71.5693       9 -71.6651      10 -71.3898
      11 -71.8996      12 -71.2961      13 -71.2834      14 -71.5693      15 -71.6651
      16 -71.3898      17 -71.8995      18 -71.2961      19 -71.3458      20 -71.9303
      21 -71.3765      22 -71.2615      23 -71.6675      24 -71.5068      25 -71.3457
      26 -71.9303      27 -71.3765      28 -71.2615      29 -71.6675      30 -71.5069
      31 -71.3458      32 -71.9303      33 -71.3765      34 -71.2615      35 -71.6675
      36 -71.5069      37 -71.4952      38 -71.8508      39 -71.8203      40 -71.5916
      41 -72.1795      42 -71.5684      43 -71.4952      44 -71.8508      45 -71.8203
      46 -71.5916      47 -72.1795      48 -71.5684      49 -71.4952      50 -71.8508
      51 -71.8203      52 -71.5916      53 -72.1796      54 -71.5684      55 -71.4771
      56 -71.8090      57 -71.7702      58 -71.5653      59 -72.2850      60 -71.5439
      61 -71.4771      62 -71.8090      63 -71.7702      64 -71.5653      65 -72.2850
      66 -71.5439      67 -71.4771      68 -71.8090      69 -71.7703      70 -71.5653
      71 -72.2850      72 -71.5439      73 -70.9535      74 -71.1732      75 -71.0508
      76 -71.4113      77 -71.0205      78 -44.3645      79 -44.6616      80 -44.5917
      81 -44.4632      82 -45.3030      83 -44.4317      84 -44.3645      85 -44.6616
      86 -44.5917      87 -44.4632      88 -45.3030      89 -44.4317      90 -44.3645
      91 -44.6616      92 -44.5917      93 -44.4632      94 -45.3030      95 -44.4317
      96 -44.9025      97 -45.2243      98 -44.7022      99 -44.7609     100 -45.1195
     101 -44.6273     102 -44.7302     103 -45.2007     104 -44.8232     105 -44.6164
     106 -45.1467     107 -44.7861     108 -86.3145     109 -86.6529     110 -86.6169
     111 -86.4080     112 -87.0043     113 -86.3816     114 -86.3145     115 -86.6529
     116 -86.6169     117 -86.4080     118 -87.0043     119 -86.3816     120 -86.3145
     121 -86.6529     122 -86.6169     123 -86.4080     124 -87.0043     125 -86.3816
     126 -35.7754     127 -36.2519     128 -35.7327     129 -35.6782     130 -35.8342
 
 
 
 E-fermi :   2.2649     XC(G=0):  -9.9336     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4354      2.00000
      2     -36.4347      2.00000
      3     -36.4347      2.00000
      4     -36.3426      2.00000
      5     -36.3085      2.00000
      6     -36.2724      2.00000
      7     -36.2344      2.00000
      8     -36.0097      2.00000
      9     -35.9370      2.00000
     10     -35.9034      2.00000
     11     -35.8857      2.00000
     12     -35.8381      2.00000
     13     -35.8128      2.00000
     14     -35.7911      2.00000
     15     -35.7881      2.00000
     16     -35.7881      2.00000
     17     -35.7452      2.00000
     18     -35.7361      2.00000
     19     -35.7217      2.00000
     20     -35.7182      2.00000
     21     -35.7182      2.00000
     22     -35.5883      2.00000
     23     -35.5856      2.00000
     24     -35.5856      2.00000
     25     -35.5577      2.00000
     26     -35.5550      2.00000
     27     -35.5550      2.00000
     28     -35.4900      2.00000
     29     -35.4872      2.00000
     30     -35.4872      2.00000
     31     -18.6688      2.00000
     32     -18.6688      2.00000
     33     -18.6542      2.00000
     34     -18.4122      2.00000
     35     -18.3631      2.00000
     36     -18.3631      2.00000
     37     -18.3586      2.00000
     38     -18.2917      2.00000
     39     -18.2917      2.00000
     40     -18.1411      2.00000
     41     -18.1139      2.00000
     42     -18.0859      2.00000
     43     -18.0859      2.00000
     44     -18.0549      2.00000
     45     -18.0549      2.00000
     46     -18.0117      2.00000
     47     -17.9301      2.00000
     48     -17.9301      2.00000
     49     -17.8003      2.00000
     50     -17.7382      2.00000
     51     -17.7298      2.00000
     52     -17.7298      2.00000
     53     -17.5979      2.00000
     54     -17.5749      2.00000
     55     -17.5408      2.00000
     56     -17.5312      2.00000
     57     -17.5312      2.00000
     58     -17.4882      2.00000
     59     -17.4882      2.00000
     60     -17.4369      2.00000
     61     -17.4369      2.00000
     62     -17.3919      2.00000
     63     -17.3919      2.00000
     64     -17.3439      2.00000
     65     -17.2855      2.00000
     66     -17.2855      2.00000
     67     -17.2845      2.00000
     68     -17.2448      2.00000
     69     -17.2448      2.00000
     70     -17.2386      2.00000
     71     -17.2278      2.00000
     72     -17.1983      2.00000
     73     -17.1456      2.00000
     74     -17.1229      2.00000
     75     -17.1199      2.00000
     76     -17.1199      2.00000
     77     -17.0935      2.00000
     78     -17.0902      2.00000
     79     -17.0902      2.00000
     80     -17.0523      2.00000
     81     -17.0463      2.00000
     82     -17.0463      2.00000
     83     -17.0192      2.00000
     84     -17.0192      2.00000
     85     -17.0012      2.00000
     86     -17.0012      2.00000
     87     -16.9916      2.00000
     88     -16.9824      2.00000
     89     -16.9824      2.00000
     90     -16.9536      2.00000
     91     -16.9367      2.00000
     92     -16.9367      2.00000
     93     -16.9323      2.00000
     94     -16.9235      2.00000
     95     -16.8999      2.00000
     96     -16.8999      2.00000
     97     -16.8870      2.00000
     98     -16.8870      2.00000
     99     -16.8709      2.00000
    100     -16.8623      2.00000
    101     -16.8586      2.00000
    102     -16.8586      2.00000
    103     -16.8283      2.00000
    104     -16.8283      2.00000
    105     -16.8141      2.00000
    106     -16.8100      2.00000
    107     -16.8100      2.00000
    108     -16.7905      2.00000
    109     -16.7757      2.00000
    110     -16.7618      2.00000
    111     -16.7618      2.00000
    112     -16.7414      2.00000
    113     -16.7301      2.00000
    114     -16.7301      2.00000
    115     -16.7273      2.00000
    116     -16.7163      2.00000
    117     -16.7163      2.00000
    118     -16.7060      2.00000
    119     -16.7060      2.00000
    120     -16.6805      2.00000
    121     -16.6805      2.00000
    122     -16.6486      2.00000
    123     -16.6486      2.00000
    124     -16.6249      2.00000
    125     -16.6192      2.00000
    126     -16.6096      2.00000
    127     -16.6096      2.00000
    128     -16.5941      2.00000
    129     -16.5941      2.00000
    130     -16.5893      2.00000
    131     -16.5134      2.00000
    132     -16.5134      2.00000
    133     -16.4951      2.00000
    134     -16.4749      2.00000
    135     -16.4749      2.00000
    136     -16.4506      2.00000
    137     -16.3964      2.00000
    138     -16.3963      2.00000
    139     -15.8217      2.00000
    140     -15.8217      2.00000
    141     -15.7997      2.00000
    142     -15.7065      2.00000
    143     -15.7064      2.00000
    144     -15.6811      2.00000
    145     -15.4996      2.00000
    146     -15.4996      2.00000
    147     -15.4964      2.00000
    148     -15.4579      2.00000
    149     -15.4378      2.00000
    150     -15.4378      2.00000
    151     -15.4195      2.00000
    152     -15.4133      2.00000
    153     -15.4133      2.00000
    154     -15.3406      2.00000
    155     -15.3295      2.00000
    156     -15.3295      2.00000
    157     -15.2769      2.00000
    158     -15.2633      2.00000
    159     -15.2633      2.00000
    160     -15.2355      2.00000
    161     -15.2311      2.00000
    162     -15.2311      2.00000
    163     -15.2289      2.00000
    164     -15.2016      2.00000
    165     -15.2016      2.00000
    166     -15.1860      2.00000
    167     -15.1814      2.00000
    168     -15.1814      2.00000
    169     -15.1375      2.00000
    170     -15.1375      2.00000
    171     -15.1166      2.00000
    172     -15.1044      2.00000
    173     -15.1044      2.00000
    174     -15.0775      2.00000
    175     -15.0231      2.00000
    176     -15.0193      2.00000
    177     -15.0193      2.00000
    178     -14.9961      2.00000
    179     -14.9961      2.00000
    180     -14.9898      2.00000
    181     -14.9765      2.00000
    182     -14.9765      2.00000
    183     -14.9754      2.00000
    184     -14.9393      2.00000
    185     -14.9001      2.00000
    186     -14.9001      2.00000
    187     -14.8995      2.00000
    188     -14.8830      2.00000
    189     -14.8830      2.00000
    190     -14.8666      2.00000
    191     -14.8081      2.00000
    192     -14.8081      2.00000
    193     -14.7951      2.00000
    194     -14.7204      2.00000
    195     -14.6208      2.00000
    196     -14.5860      2.00000
    197     -14.5022      2.00000
    198      -5.5979      2.00000
    199      -5.3342      2.00000
    200      -5.3342      2.00000
    201      -5.2071      2.00000
    202      -5.1636      2.00000
    203      -5.0118      2.00000
    204      -5.0118      2.00000
    205      -4.9874      2.00000
    206      -4.9595      2.00000
    207      -4.9595      2.00000
    208      -4.8572      2.00000
    209      -4.7767      2.00000
    210      -4.7767      2.00000
    211      -4.7153      2.00000
    212      -4.7153      2.00000
    213      -4.6885      2.00000
    214      -4.6349      2.00000
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    216      -3.3982      2.00000
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    467       9.0684      0.00000
    468       9.0945      0.00000
    469       9.1116      0.00000
    470       9.1194      0.00000
    471       9.1346      0.00000
    472       9.1531      0.00000
    473       9.1668      0.00000
    474       9.1782      0.00000
    475       9.2008      0.00000
    476       9.2260      0.00000
    477       9.2279      0.00000
    478       9.2433      0.00000
    479       9.2593      0.00000
    480       9.2875      0.00000
    481       9.2943      0.00000
    482       9.3062      0.00000
    483       9.3144      0.00000
    484       9.3292      0.00000
    485       9.3538      0.00000
    486       9.3578      0.00000
    487       9.3754      0.00000
    488       9.3844      0.00000
    489       9.4091      0.00000
    490       9.4194      0.00000
    491       9.4343      0.00000
    492       9.4450      0.00000
    493       9.4697      0.00000
    494       9.4912      0.00000
    495       9.5032      0.00000
    496       9.5097      0.00000
    497       9.5177      0.00000
    498       9.5325      0.00000
    499       9.5383      0.00000
    500       9.5601      0.00000
    501       9.5681      0.00000
    502       9.5743      0.00000
    503       9.5855      0.00000
    504       9.6110      0.00000
    505       9.6192      0.00000
    506       9.6294      0.00000
    507       9.6477      0.00000
    508       9.6521      0.00000
    509       9.6632      0.00000
    510       9.6850      0.00000
    511       9.6883      0.00000
    512       9.7115      0.00000
    513       9.7172      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
 12.341 -15.029   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.029  18.322  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.520   0.026   0.020  10.243  -0.035  -0.027
 -0.065   0.083   0.026  -8.599  -0.053  -0.035  10.348   0.071
 -0.043   0.054   0.020  -0.053  -8.551  -0.027   0.071  10.284
 -0.029   0.037  10.243  -0.035  -0.027 -12.163   0.047   0.036
  0.082  -0.105  -0.035  10.348   0.071   0.047 -12.303  -0.095
  0.054  -0.069  -0.027   0.071  10.284   0.036  -0.095 -12.217
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.086   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.081   0.233   0.153  -0.020   0.061   0.040
 -0.086  -0.081   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.061  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.03: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16639.11918-16639.12700-15276.04626    -0.00054     0.00033    -0.00102
  Hartree  5679.91819  5679.91056  6409.80848    -0.00061    -0.00068    -0.00038
  E(xc)   -4017.14227 -4017.14243 -4012.28311    -0.00012    -0.00000    -0.00000
  Local   -2171.20148 -2171.18837 -4203.59823    -0.00136     0.00051     0.00143
  n-local -2152.69808 -2152.69731 -2168.92564     0.00148     0.00013    -0.00002
  augment  1156.36688  1156.36895  1158.75825     0.00084     0.00000     0.00000
  Kinetic 14973.62679 14973.62516 14923.42329    -0.00065    -0.00006     0.00004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.26935   -50.27063   -48.88342    -0.00097     0.00023     0.00005
  in kB     -49.15704   -49.15830   -47.80178    -0.00095     0.00022     0.00005
  external pressure =      -48.71 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
 -----------------------------------------------------------------------------------------------
   0.936E+02 0.439E+01 0.107E+03   -.111E+03 0.506E+01 -.134E+03   0.175E+02 -.944E+01 0.267E+02   -.251E-03 -.108E-03 0.558E-03
   0.969E+02 0.105E+02 0.730E+02   -.115E+03 -.179E+01 -.101E+03   0.182E+02 -.874E+01 0.276E+02   -.234E-03 -.153E-03 0.121E-02
   0.131E+03 0.156E+02 0.127E+03   -.148E+03 -.519E+01 -.153E+03   0.172E+02 -.104E+02 0.256E+02   0.113E-03 -.252E-03 -.144E-02
   -.869E+02 0.290E+01 -.124E+03   0.103E+03 -.139E+02 0.151E+03   -.159E+02 0.110E+02 -.267E+02   0.296E-03 0.187E-03 0.459E-03
   -.151E+03 -.104E+02 -.748E+02   0.169E+03 0.575E+00 0.103E+03   -.179E+02 0.981E+01 -.278E+02   0.260E-03 -.159E-03 -.167E-02
   -.874E+02 -.171E+01 -.904E+02   0.104E+03 -.875E+01 0.118E+03   -.165E+02 0.105E+02 -.276E+02   0.228E-03 0.109E-03 0.706E-03
   -.506E+02 0.789E+02 0.107E+03   0.512E+02 -.988E+02 -.134E+03   -.565E+00 0.199E+02 0.267E+02   0.219E-03 -.163E-03 0.560E-03
   -.575E+02 0.786E+02 0.730E+02   0.591E+02 -.988E+02 -.101E+03   -.155E+01 0.202E+02 0.276E+02   0.250E-03 -.127E-03 0.121E-02
   -.791E+02 0.106E+03 0.127E+03   0.786E+02 -.126E+03 -.153E+03   0.443E+00 0.201E+02 0.256E+02   0.162E-03 0.223E-03 -.144E-02
   0.409E+02 -.767E+02 -.124E+03   -.393E+02 0.960E+02 0.151E+03   -.159E+01 -.193E+02 -.267E+02   -.311E-03 0.162E-03 0.458E-03
   0.847E+02 -.126E+03 -.748E+02   -.852E+02 0.146E+03 0.103E+03   0.475E+00 -.204E+02 -.278E+02   0.593E-05 0.304E-03 -.167E-02
   0.452E+02 -.748E+02 -.904E+02   -.444E+02 0.944E+02 0.118E+03   -.777E+00 -.196E+02 -.276E+02   -.209E-03 0.142E-03 0.706E-03
   -.430E+02 -.833E+02 0.107E+03   0.599E+02 0.937E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   0.309E-04 0.271E-03 0.560E-03
   -.393E+02 -.891E+02 0.730E+02   0.560E+02 0.101E+03 -.101E+03   -.167E+02 -.114E+02 0.276E+02   -.162E-04 0.280E-03 0.121E-02
   -.520E+02 -.121E+03 0.127E+03   0.696E+02 0.131E+03 -.153E+03   -.176E+02 -.967E+01 0.256E+02   -.276E-03 0.287E-04 -.145E-02
   0.459E+02 0.738E+02 -.124E+03   -.635E+02 -.820E+02 0.151E+03   0.175E+02 0.827E+01 -.267E+02   0.166E-04 -.349E-03 0.460E-03
   0.667E+02 0.136E+03 -.748E+02   -.842E+02 -.147E+03 0.103E+03   0.175E+02 0.106E+02 -.278E+02   -.265E-03 -.145E-03 -.167E-02
   0.422E+02 0.765E+02 -.904E+02   -.595E+02 -.856E+02 0.118E+03   0.173E+02 0.910E+01 -.276E+02   -.193E-04 -.253E-03 0.707E-03
   -.938E+02 -.585E+01 0.910E+02   0.112E+03 -.332E+01 -.118E+03   -.178E+02 0.916E+01 0.272E+02   0.102E-03 0.122E-03 -.453E-03
   -.148E+03 -.101E+02 0.639E+02   0.166E+03 0.129E+01 -.912E+02   -.188E+02 0.884E+01 0.273E+02   0.125E-03 -.183E-03 0.542E-03
   -.927E+02 -.102E+01 0.127E+03   0.110E+03 -.871E+01 -.154E+03   -.171E+02 0.972E+01 0.264E+02   0.325E-03 0.238E-03 0.502E-03
   0.874E+02 0.191E+00 -.107E+03   -.104E+03 0.105E+02 0.134E+03   0.163E+02 -.107E+02 -.272E+02   -.279E-03 -.151E-03 -.661E-03
   0.116E+03 0.929E+01 -.128E+03   -.132E+03 0.217E+01 0.154E+03   0.162E+02 -.114E+02 -.262E+02   -.538E-04 -.204E-03 0.816E-03
   0.922E+02 0.742E+01 -.706E+02   -.109E+03 0.257E+01 0.988E+02   0.171E+02 -.100E+02 -.281E+02   -.858E-04 -.178E-03 -.482E-03
   0.520E+02 -.783E+02 0.910E+02   -.530E+02 0.984E+02 -.118E+03   0.976E+00 -.200E+02 0.272E+02   -.157E-03 0.266E-04 -.453E-03
   0.826E+02 -.123E+03 0.639E+02   -.843E+02 0.143E+03 -.912E+02   0.173E+01 -.207E+02 0.273E+02   0.939E-04 0.200E-03 0.543E-03
   0.472E+02 -.797E+02 0.127E+03   -.474E+02 0.994E+02 -.154E+03   0.155E+00 -.197E+02 0.264E+02   -.368E-03 0.164E-03 0.500E-03
   -.439E+02 0.756E+02 -.107E+03   0.428E+02 -.951E+02 0.134E+03   0.111E+01 0.195E+02 -.272E+02   0.270E-03 -.166E-03 -.661E-03
   -.660E+02 0.957E+02 -.128E+03   0.641E+02 -.115E+03 0.154E+03   0.184E+01 0.197E+02 -.262E+02   0.204E-03 0.535E-04 0.819E-03
   -.525E+02 0.761E+02 -.706E+02   0.524E+02 -.960E+02 0.988E+02   0.107E+00 0.198E+02 -.281E+02   0.198E-03 0.149E-04 -.482E-03
   0.418E+02 0.842E+02 0.910E+02   -.587E+02 -.950E+02 -.118E+03   0.168E+02 0.109E+02 0.272E+02   0.559E-04 -.149E-03 -.453E-03
   0.650E+02 0.133E+03 0.639E+02   -.821E+02 -.145E+03 -.912E+02   0.170E+02 0.118E+02 0.273E+02   -.219E-03 -.166E-04 0.542E-03
   0.454E+02 0.808E+02 0.127E+03   -.624E+02 -.907E+02 -.154E+03   0.170E+02 0.998E+01 0.264E+02   0.431E-04 -.401E-03 0.501E-03
   -.436E+02 -.758E+02 -.107E+03   0.610E+02 0.846E+02 0.134E+03   -.174E+02 -.877E+01 -.272E+02   0.900E-05 0.316E-03 -.661E-03
   -.499E+02 -.105E+03 -.128E+03   0.679E+02 0.113E+03 0.154E+03   -.180E+02 -.826E+01 -.262E+02   -.151E-03 0.149E-03 0.818E-03
   -.397E+02 -.836E+02 -.706E+02   0.569E+02 0.934E+02 0.988E+02   -.172E+02 -.982E+01 -.281E+02   -.112E-03 0.163E-03 -.482E-03
   -.636E+02 -.243E+02 0.899E+00   0.893E+02 0.435E+02 -.841E+00   -.257E+02 -.192E+02 -.602E-01   0.652E-04 -.695E-04 -.114E-03
   -.673E+02 -.217E+02 -.335E+02   0.932E+02 0.406E+02 0.336E+02   -.259E+02 -.189E+02 -.628E-01   -.291E-03 0.107E-03 0.131E-02
   -.684E+02 -.187E+02 0.341E+02   0.945E+02 0.375E+02 -.341E+02   -.260E+02 -.187E+02 -.188E-04   -.379E-03 0.138E-04 -.124E-02
   0.637E+02 0.238E+02 -.158E+02   -.894E+02 -.429E+02 0.158E+02   0.257E+02 0.191E+02 -.626E-01   -.225E-03 -.118E-04 -.163E-03
   0.537E+02 0.170E+02 -.271E+01   -.776E+02 -.388E+02 0.279E+01   0.238E+02 0.218E+02 -.885E-01   -.394E-04 0.457E-03 -.716E-03
   0.632E+02 0.232E+02 0.170E+02   -.889E+02 -.424E+02 -.168E+02   0.257E+02 0.191E+02 -.205E+00   -.161E-03 0.794E-04 0.828E-03
   0.529E+02 -.429E+02 0.900E+00   -.823E+02 0.556E+02 -.842E+00   0.295E+02 -.127E+02 -.602E-01   0.280E-04 0.905E-04 -.115E-03
   0.524E+02 -.474E+02 -.335E+02   -.818E+02 0.604E+02 0.336E+02   0.293E+02 -.130E+02 -.626E-01   0.546E-04 -.308E-03 0.131E-02
   0.505E+02 -.499E+02 0.341E+02   -.797E+02 0.631E+02 -.341E+02   0.292E+02 -.132E+02 -.393E-04   0.177E-03 -.337E-03 -.124E-02
   -.525E+02 0.433E+02 -.158E+02   0.819E+02 -.560E+02 0.158E+02   -.294E+02 0.127E+02 -.625E-01   0.124E-03 -.188E-03 -.162E-03
   -.416E+02 0.380E+02 -.271E+01   0.724E+02 -.478E+02 0.279E+01   -.308E+02 0.976E+01 -.885E-01   -.378E-03 -.261E-03 -.716E-03
   -.517E+02 0.431E+02 0.170E+02   0.811E+02 -.558E+02 -.168E+02   -.294E+02 0.127E+02 -.205E+00   0.119E-04 -.180E-03 0.828E-03
   0.107E+02 0.672E+02 0.899E+00   -.697E+01 -.991E+02 -.842E+00   -.373E+01 0.319E+02 -.601E-01   -.923E-04 -.213E-04 -.114E-03
   0.148E+02 0.691E+02 -.335E+02   -.114E+02 -.101E+03 0.336E+02   -.339E+01 0.319E+02 -.627E-01   0.240E-03 0.202E-03 0.131E-02
   0.180E+02 0.686E+02 0.341E+02   -.148E+02 -.101E+03 -.341E+02   -.317E+01 0.319E+02 -.121E-03   0.202E-03 0.322E-03 -.124E-02
   -.112E+02 -.671E+02 -.158E+02   0.755E+01 0.989E+02 0.158E+02   0.367E+01 -.318E+02 -.626E-01   0.101E-03 0.202E-03 -.163E-03
   -.121E+02 -.551E+02 -.271E+01   0.518E+01 0.866E+02 0.279E+01   0.693E+01 -.315E+02 -.885E-01   0.414E-03 -.197E-03 -.716E-03
   -.115E+02 -.664E+02 0.170E+02   0.778E+01 0.982E+02 -.168E+02   0.369E+01 -.318E+02 -.205E+00   0.149E-03 0.998E-04 0.828E-03
   -.860E+02 0.134E+02 0.339E+01   0.115E+03 0.140E+01 -.410E+01   -.285E+02 -.148E+02 0.707E+00   0.643E-05 0.101E-04 -.106E-03
   -.879E+02 0.175E+02 -.234E+02   0.116E+03 -.264E+01 0.218E+02   -.286E+02 -.148E+02 0.159E+01   -.617E-04 0.694E-04 0.765E-03
   -.903E+02 0.204E+02 0.287E+02   0.119E+03 -.567E+01 -.285E+02   -.288E+02 -.148E+02 -.202E+00   -.176E-03 0.108E-03 -.660E-03
   0.861E+02 -.125E+02 -.139E+02   -.115E+03 -.228E+01 0.129E+02   0.285E+02 0.148E+02 0.978E+00   -.165E-04 0.141E-03 -.481E-03
   0.699E+02 0.900E+01 -.132E+01   -.958E+02 -.252E+02 0.853E+00   0.259E+02 0.162E+02 0.474E+00   -.281E-05 0.153E-03 -.422E-03
   0.856E+02 -.120E+02 0.215E+02   -.114E+03 -.280E+01 -.220E+02   0.284E+02 0.148E+02 0.456E+00   0.275E-05 0.692E-04 0.968E-03
   0.314E+02 -.812E+02 0.339E+01   -.585E+02 0.985E+02 -.410E+01   0.271E+02 -.172E+02 0.707E+00   -.127E-04 0.765E-06 -.106E-03
   0.288E+02 -.849E+02 -.234E+02   -.559E+02 0.102E+03 0.218E+02   0.271E+02 -.173E+02 0.159E+01   -.286E-04 -.893E-04 0.765E-03
   0.274E+02 -.884E+02 0.287E+02   -.546E+02 0.106E+03 -.285E+02   0.272E+02 -.175E+02 -.202E+00   -.750E-05 -.207E-03 -.660E-03
   -.322E+02 0.808E+02 -.139E+02   0.593E+02 -.981E+02 0.129E+02   -.271E+02 0.173E+02 0.978E+00   -.114E-03 -.844E-04 -.482E-03
   -.428E+02 0.561E+02 -.132E+01   0.698E+02 -.704E+02 0.852E+00   -.270E+02 0.143E+02 0.475E+00   -.131E-03 -.785E-04 -.422E-03
   -.324E+02 0.802E+02 0.215E+02   0.595E+02 -.974E+02 -.220E+02   -.271E+02 0.172E+02 0.456E+00   -.589E-04 -.336E-04 0.968E-03
   0.546E+02 0.678E+02 0.339E+01   -.560E+02 -.999E+02 -.410E+01   0.141E+01 0.321E+02 0.707E+00   0.517E-05 -.107E-04 -.106E-03
   0.591E+02 0.674E+02 -.234E+02   -.605E+02 -.995E+02 0.218E+02   0.145E+01 0.321E+02 0.159E+01   0.894E-04 0.191E-04 0.765E-03
   0.628E+02 0.679E+02 0.287E+02   -.644E+02 -.100E+03 -.285E+02   0.161E+01 0.323E+02 -.202E+00   0.182E-03 0.984E-04 -.660E-03
   -.539E+02 -.683E+02 -.139E+02   0.553E+02 0.100E+03 0.129E+02   -.145E+01 -.321E+02 0.978E+00   0.131E-03 -.563E-04 -.481E-03
   -.272E+02 -.651E+02 -.132E+01   0.261E+02 0.956E+02 0.853E+00   0.111E+01 -.305E+02 0.475E+00   0.136E-03 -.757E-04 -.422E-03
   -.532E+02 -.681E+02 0.215E+02   0.546E+02 0.100E+03 -.220E+02   -.138E+01 -.320E+02 0.456E+00   0.586E-04 -.361E-04 0.968E-03
   -.276E-03 -.518E-03 0.295E+02   0.237E-03 0.555E-03 -.625E+02   0.398E-04 -.358E-04 0.329E+02   -.227E-06 -.294E-06 -.334E-03
   0.441E-03 -.152E-03 0.105E+03   -.452E-03 0.151E-03 -.137E+03   0.477E-05 0.398E-05 0.327E+02   -.190E-06 0.145E-06 0.511E-04
   0.315E-03 0.488E-03 0.902E+01   -.297E-03 -.549E-03 -.419E+02   -.177E-04 0.650E-04 0.329E+02   0.197E-06 -.448E-06 -.458E-03
   -.537E-05 -.671E-03 -.419E+02   -.559E-04 0.669E-03 0.853E+01   0.701E-04 0.853E-06 0.334E+02   -.690E-06 -.370E-06 0.100E-02
   0.332E-03 0.395E-03 0.485E+02   -.343E-03 -.383E-03 -.812E+02   0.118E-04 -.154E-04 0.327E+02   -.108E-06 0.469E-06 0.738E-03
   0.108E+03 0.477E+02 0.536E+01   -.106E+03 -.485E+02 -.529E+01   -.196E+01 0.769E+00 -.720E-01   -.290E-03 -.835E-03 -.847E-04
   0.117E+03 0.589E+02 -.790E+02   -.115E+03 -.596E+02 0.782E+02   -.186E+01 0.742E+00 0.731E+00   -.283E-03 -.354E-03 0.240E-02
   0.126E+03 0.656E+02 0.988E+02   -.124E+03 -.666E+02 -.979E+02   -.177E+01 0.976E+00 -.944E+00   -.276E-03 -.216E-03 -.207E-02
   -.108E+03 -.481E+02 -.313E+02   0.106E+03 0.489E+02 0.309E+02   0.200E+01 -.754E+00 0.373E+00   0.345E-03 0.415E-03 -.216E-03
   -.144E+03 -.184E+03 -.114E+02   0.141E+03 0.182E+03 0.114E+02   0.302E+01 0.229E+01 -.652E-02   -.596E-04 0.200E-03 -.130E-02
   -.107E+03 -.473E+02 0.418E+02   0.105E+03 0.481E+02 -.413E+02   0.201E+01 -.761E+00 -.511E+00   0.462E-03 0.565E-03 0.120E-02
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   -.125E+02 -.117E+03 0.536E+01   0.109E+02 0.116E+03 -.529E+01   0.165E+01 0.131E+01 -.720E-01   -.579E-03 0.670E-03 -.847E-04
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   -.613E+01 -.142E+03 0.988E+02   0.440E+01 0.141E+03 -.979E+02   0.173E+01 0.104E+01 -.944E+00   -.515E-04 0.349E-03 -.207E-02
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   -.672E-03 -.660E-03 -.723E+02   0.661E-03 0.651E-03 0.721E+02   0.124E-04 0.104E-04 0.175E+00   -.106E-05 0.367E-06 -.101E-02
   -.324E-04 -.203E-03 -.105E+03   0.687E-04 0.158E-03 0.104E+03   -.181E-04 0.320E-04 0.992E+00   -.406E-05 0.117E-05 0.179E-02
   -.121E-02 0.677E-03 0.714E+00   0.117E-02 -.674E-03 0.208E+00   0.328E-04 -.130E-04 -.914E+00   -.144E-05 0.364E-06 0.293E-03
   0.164E-02 0.175E-03 0.337E+02   -.161E-02 -.194E-03 -.341E+02   -.254E-04 0.200E-04 0.411E+00   0.178E-06 -.730E-06 -.936E-03
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   0.780E-03 -.230E-03 0.111E+03   -.801E-03 0.214E-03 -.111E+03   -.976E-07 0.179E-04 -.561E+00   0.155E-05 -.185E-06 -.121E-03
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   -.409E+02 -.127E+02 0.167E+01   0.408E+02 0.114E+02 -.153E+01   0.152E+00 0.127E+01 -.143E+00   -.521E-05 -.238E-03 -.615E-04
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   0.229E-04 0.149E-04 -.785E+02   -.333E-04 -.134E-04 0.863E+02   0.828E-05 -.320E-05 -.784E+01   -.181E-07 -.923E-07 0.123E-03
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   0.397E-04 -.305E-04 -.660E+02   -.288E-04 0.309E-04 0.739E+02   -.101E-04 -.121E-05 -.788E+01   -.915E-07 0.749E-07 -.206E-04
 -----------------------------------------------------------------------------------------------
   -.703E-03 0.527E-03 -.123E+03   -.112E-12 0.497E-12 0.114E-12   0.668E-03 -.507E-03 0.123E+03   0.342E-05 -.526E-06 0.140E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84060      0.68310      0.42354        -0.004528      0.005556     -0.004068
      2.83244      0.66049      7.35441        -0.016150     -0.012243      0.003396
      2.91216      0.71801     14.23020        -0.005320      0.004953     -0.008113
      1.86246      7.53204      6.38415        -0.002397     -0.008740     -0.009473
      2.09794      7.59492     13.26908        -0.001177      0.012410      0.003210
      1.88121      7.55205     20.19833         0.010292     -0.007640      0.011772
      7.54029      2.11847      0.42354        -0.002541     -0.006749     -0.004134
      7.56395      2.12272      7.35441         0.018645     -0.007816      0.003401
      7.47427      2.16299     14.23020        -0.001641     -0.007027     -0.008018
     -2.67809      6.11933      6.38415         0.008771      0.002284     -0.009459
     -2.85029      6.29182     13.26908        -0.010167     -0.007232      0.003219
     -2.70480      6.12557     20.19833         0.001460      0.012776      0.011844
      3.94736      5.47084      0.42354         0.007101      0.001159     -0.004126
      3.93185      5.48921      7.35441        -0.002562      0.020053      0.003464
      3.94181      5.39141     14.23020         0.006906      0.002099     -0.008029
      0.81563      2.89345      6.38415        -0.006378      0.006436     -0.009455
      0.75234      2.65808     13.26908         0.011364     -0.005171      0.003197
      0.82358      2.86720     20.19833        -0.011736     -0.005080      0.011733
      1.94578      7.59730      3.88436         0.014903     -0.007670     -0.023024
      2.13863      7.62947     10.80814        -0.002968     -0.002284     -0.019039
      1.93043      7.58059     17.69621         0.002671     -0.008777      0.003690
      2.90544      0.72692      2.92564        -0.005363      0.008410      0.003605
      2.96695      0.75313      9.85794        -0.003677      0.005979      0.014735
      2.90770      0.70133     16.73620        -0.018417     -0.005274      0.004485
     -2.77628      6.15887      3.88437        -0.000816      0.016733     -0.023023
     -2.90056      6.30979     10.80814         0.003456     -0.001424     -0.019076
     -2.75413      6.15392     17.69621         0.006259      0.006642      0.003802
      7.46991      2.15272      2.92565        -0.004598     -0.008842      0.003582
      7.41645      2.19289      9.85794        -0.003364     -0.006018      0.014548
      7.49094      2.16747     16.73620         0.013788     -0.013348      0.004553
      0.83048      2.78865      3.88436        -0.014109     -0.009088     -0.023047
      0.76192      2.60556     10.80814        -0.000454      0.003735     -0.019004
      0.82369      2.81031     17.69621        -0.008918      0.002091      0.003721
      3.95288      5.39277      2.92564         0.009946      0.000426      0.003557
      3.94483      5.32639      9.85794         0.006982      0.000145      0.014689
      3.92960      5.40360     16.73620         0.004642      0.018593      0.004508
     -0.84657      4.02724      1.67189        -0.005147     -0.001928     -0.002576
     -0.84877      4.03558      8.61687        -0.003873      0.018369     -0.006065
     -0.85236      4.04121     15.45942        -0.000034      0.025474      0.006252
      5.62098      4.24947      5.13971         0.001306      0.006116     -0.014731
      5.58120      4.30610     12.04037         0.003613      0.003389     -0.001418
      5.62068      4.24871     18.94111         0.000220     -0.000356      0.009278
      1.71167      5.52563      1.67188         0.004236     -0.003509     -0.002593
      1.70555      5.51956      8.61687        -0.013958     -0.012514     -0.006032
      1.70247      5.51363     15.45942        -0.022005     -0.012771      0.006254
      3.06152      2.74319      5.13971        -0.006037     -0.001900     -0.014731
      3.03236      2.68041     12.04037        -0.004711      0.001430     -0.001409
      3.06233      2.74331     18.94110         0.000116      0.000414      0.009259
     -0.86511      6.99195      1.67189         0.000911      0.005433     -0.002573
     -0.85678      6.98968      8.61687         0.017807     -0.005871     -0.006046
     -0.85012      6.98997     15.45942         0.022075     -0.012662      0.006239
      5.64574      1.27976      5.13971         0.004659     -0.004280     -0.014738
      5.71468      1.28590     12.04037         0.001095     -0.004750     -0.001413
      5.64523      1.28040     18.94111        -0.000401     -0.000109      0.009255
      5.02678      1.03048      1.62920         0.002025      0.001096      0.003013
      5.04786      1.02250      8.51794        -0.006901      0.013794      0.000892
      5.05980      1.02251     15.47863        -0.000997      0.009389     -0.004641
     -0.25072      7.24363      5.07905         0.003508     -0.004556      0.002765
     -0.06651      7.22559     12.00952        -0.005604     -0.010062      0.004384
     -0.24826      7.24204     18.91017         0.000568     -0.000802     -0.000085
      6.14635      3.83808      1.62920        -0.001922      0.001176      0.003000
      6.14272      3.86032      8.51794        -0.008659     -0.012771      0.000866
      6.13674      3.87065     15.47863        -0.007622     -0.005567     -0.004632
     -1.37174      4.43347      5.07905         0.002154      0.005328      0.002772
     -1.44822      4.60202     12.00952         0.011560      0.000176      0.004389
     -1.37159      4.43639     18.91017         0.000302      0.000948     -0.000062
      3.15511      3.40385      1.62920        -0.000067     -0.002305      0.002999
      3.13767      3.38959      8.51794         0.015411     -0.000977      0.000895
      3.13171      3.37924     15.47863         0.008620     -0.003853     -0.004643
      1.62244      4.86772      5.07905        -0.005702     -0.000813      0.002767
      1.51472      4.71721     12.00952        -0.005916      0.010039      0.004392
      1.61984      4.86639     18.91017        -0.000967     -0.000123     -0.000089
      0.00000     -0.00000      1.89750         0.000001      0.000001      0.002604
     -4.77607      8.27241     15.81424        -0.000006      0.000003     -0.002430
     -0.00000      0.00000      5.36714         0.000000      0.000003      0.036443
      0.00000     -0.00000      8.75825         0.000008     -0.000002      0.021980
     -0.00000      0.00000     19.16463         0.000001     -0.000003     -0.031626
      1.19613      2.07117      1.65221        -0.001547      0.002938     -0.002421
      1.19158      2.05818      8.50928        -0.002010     -0.001703      0.005496
      1.19042      2.02852     15.52928         0.002718     -0.001740     -0.007349
      3.58141      6.20085      5.08840         0.002554     -0.002889      0.006383
      3.48383      5.90756     12.03618        -0.007541      0.008227      0.001882
      3.57676      6.19794     18.95281        -0.000374     -0.007498     -0.007333
      7.16041      0.00030      1.65221        -0.001770     -0.002818     -0.002418
      7.17393      0.00285      8.50928         0.002469     -0.000854      0.005492
      7.20020      0.01668     15.52928         0.000137      0.003227     -0.007354
      2.39135      0.00116      5.08840         0.001221      0.003653      0.006382
      2.69414      0.06331     12.03618        -0.003344     -0.010651      0.001884
      2.39619     -0.00141     18.95281         0.006688      0.003431     -0.007337
     -3.58047      6.20095      1.65221         0.003324     -0.000127     -0.002404
     -3.58943      6.21138      8.50928        -0.000489      0.002588      0.005486
     -3.61454      6.22721     15.52928        -0.002854     -0.001490     -0.007347
     -1.19668      2.07039      5.08840        -0.003783     -0.000773      0.006383
     -1.40190      2.30155     12.03618         0.010892      0.002426      0.001867
     -1.19688      2.07587     18.95281        -0.006315      0.004075     -0.007329
     -0.00000      5.51494      6.81761         0.000002      0.000002     -0.005501
     -0.00000      5.51494     13.80335        -0.000001      0.000001     -0.001262
     -0.00000      5.51494     20.67847         0.000003     -0.000004      0.006694
      4.77608      2.75747      6.79131        -0.000004     -0.000014     -0.003852
      4.77608      2.75747     13.79789         0.000012      0.000002      0.003212
      4.77608      2.75747     20.65904        -0.000000     -0.000009     -0.015369
      4.77608      2.75747      3.37921         0.000001      0.000003      0.005898
      4.77608      2.75747     10.24719         0.000014     -0.000012     -0.006117
      4.77608      2.75747     17.25184        -0.000001     -0.000010      0.008290
      0.00000      5.51494      3.35721        -0.000002     -0.000001     -0.005411
      0.00000      5.51494     10.24920        -0.000002     -0.000004      0.015354
     -0.00000      5.51494     17.21793        -0.000018      0.000001     -0.004794
      3.67285      0.25128      1.66267         0.010276     -0.024760     -0.002382
      3.69168      0.25022      8.57593         0.014221     -0.011393     -0.031551
      3.70292      0.25102     15.48892         0.017324     -0.011057      0.020995
      1.10436      8.01986      5.11660        -0.018302      0.021441      0.011524
      1.27625      8.04178     12.03177         0.013283     -0.021443      0.015823
      1.10607      8.02062     18.94039        -0.011312      0.016845      0.002637
      7.49813      3.05514      1.66267         0.016246      0.021355     -0.002274
      7.48962      3.07198      8.57593         0.003029      0.017680     -0.031321
      7.48331      3.08132     15.48892         0.000833      0.020510      0.020812
     -2.72151      5.21889      5.11660        -0.009300     -0.026504      0.011500
     -2.82643      5.35679     12.03177         0.011835      0.022158      0.015846
     -2.72302      5.21998     18.94039        -0.008731     -0.018197      0.002408
      3.15727      4.96599      1.66267        -0.026579      0.003480     -0.002242
      3.14693      4.95021      8.57593        -0.016926     -0.006413     -0.031582
      3.14201      4.94007     15.48892        -0.018192     -0.009428      0.020881
      1.61714      3.30608      5.11660         0.027749      0.005204      0.011523
      1.55018      3.14626     12.03177        -0.025191     -0.000978      0.015783
      1.61695      3.30422     18.94039         0.020189      0.001376      0.002642
     -0.00000      0.00000      6.34582        -0.000002     -0.000002     -0.033182
      0.00000     -0.00000      9.73408        -0.000000      0.000003     -0.009360
     -0.00000      0.00000     20.14321        -0.000001      0.000001      0.015226
     -4.77608      8.27241      2.87594         0.000001     -0.000001     -0.004148
     -4.77607      8.27241     16.79336         0.000001     -0.000001      0.031553
 -----------------------------------------------------------------------------------
    total drift:                               -0.000031      0.000019      0.008161


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.84857889 eV

  energy  without entropy=     -926.84857889  energy(sigma->0) =     -926.84857889
 
 d Force = 0.5480279E-03[-0.243E-03, 0.134E-02]  d Energy = 0.5645160E-03-0.165E-04
 d Force =-0.5398795E+01[-0.541E+01,-0.539E+01]  d Ewald  =-0.5398797E+01 0.116E-05


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000565  1 .order   -0.000548   -0.001339    0.000243
  (g-gl).g = 0.834E-03      g.g   = 0.842E-03  gl.gl    = 0.171E-02
 g(Force)  = 0.842E-03   g(Stress)= 0.000E+00 ortho     = 0.120E-04
 gamma     =   0.48754
 trial     =   1.57849
 opt step  =   1.34847  (harmonic =   1.33618) maximal distance =0.00190058
 next E    =  -926.848597   (d E  =  -0.00058)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60893.79 KBytes
  max/ min on nodes  :       5698.99       4749.39

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   10.76: real time   10.81


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.63: real time    1.64
       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    1.74: real time    1.75

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) :-0.2426968E-06  (-0.9728318E-03)
 number of electron     855.9999957 magnetization 
 augmentation part      122.1717571 magnetization 

 Broyden mixing:
  rms(total) = 0.37330E-02    rms(broyden)= 0.37253E-02
  rms(prec ) = 0.37632E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48554.62285714
  -Hartree energ DENC   =    -17769.06011455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.20022348
  PAW double counting   =    101223.72186876  -101217.86614610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.14580724
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84857924 eV

  energy without entropy =     -926.84857924  energy(sigma->0) =     -926.84857924


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




----------------------------------------- Iteration   35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4088
 total energy-change (2. order) :-0.2028428E-04  (-0.2653495E-04)
 number of electron     855.9999957 magnetization 
 augmentation part      122.1720262 magnetization 

 Broyden mixing:
  rms(total) = 0.11292E-02    rms(broyden)= 0.11255E-02
  rms(prec ) = 0.11848E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0888
  1.0888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48554.62285714
  -Hartree energ DENC   =    -17768.95415004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.19295049
  PAW double counting   =    101213.08082011  -101207.22525461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.24436190
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84859952 eV

  energy without entropy =     -926.84859952  energy(sigma->0) =     -926.84859952


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




----------------------------------------- Iteration   35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.62: real time    0.62
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.02: real time    1.03

 eigenvalue-minimisations  :  3462
 total energy-change (2. order) : 0.3549168E-05  (-0.8101825E-06)
 number of electron     855.9999957 magnetization 
 augmentation part      122.1718090 magnetization 

 Broyden mixing:
  rms(total) = 0.63247E-03    rms(broyden)= 0.63191E-03
  rms(prec ) = 0.66281E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6328
  1.0098  2.2558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48554.62285714
  -Hartree energ DENC   =    -17768.94423941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.19299216
  PAW double counting   =    101210.68730205  -101204.83015339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.25589380
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84859597 eV

  energy without entropy =     -926.84859597  energy(sigma->0) =     -926.84859597


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




----------------------------------------- Iteration   35(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.57: real time    0.57
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.92: real time    0.93

 eigenvalue-minimisations  :  3239
 total energy-change (2. order) : 0.7272611E-06  (-0.5825335E-06)
 number of electron     855.9999957 magnetization 
 augmentation part      122.1718090 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48554.62285714
  -Hartree energ DENC   =    -17768.93461316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.19311894
  PAW double counting   =    101207.85285781  -101201.99326117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.26809409
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84859525 eV

  energy without entropy =     -926.84859525  energy(sigma->0) =     -926.84859525


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




 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 -71.2832       2 -71.5698       3 -71.6644       4 -71.3898       5 -71.9002
       6 -71.2960       7 -71.2832       8 -71.5698       9 -71.6644      10 -71.3898
      11 -71.9002      12 -71.2960      13 -71.2832      14 -71.5698      15 -71.6644
      16 -71.3898      17 -71.9002      18 -71.2960      19 -71.3452      20 -71.9302
      21 -71.3763      22 -71.2612      23 -71.6664      24 -71.5073      25 -71.3452
      26 -71.9302      27 -71.3763      28 -71.2612      29 -71.6664      30 -71.5073
      31 -71.3452      32 -71.9302      33 -71.3763      34 -71.2612      35 -71.6664
      36 -71.5073      37 -71.4958      38 -71.8511      39 -71.8207      40 -71.5922
      41 -72.1788      42 -71.5688      43 -71.4958      44 -71.8511      45 -71.8207
      46 -71.5922      47 -72.1789      48 -71.5688      49 -71.4958      50 -71.8511
      51 -71.8207      52 -71.5922      53 -72.1789      54 -71.5688      55 -71.4770
      56 -71.8097      57 -71.7710      58 -71.5655      59 -72.2845      60 -71.5441
      61 -71.4770      62 -71.8097      63 -71.7710      64 -71.5655      65 -72.2845
      66 -71.5441      67 -71.4770      68 -71.8097      69 -71.7710      70 -71.5655
      71 -72.2845      72 -71.5441      73 -70.9531      74 -71.1726      75 -71.0505
      76 -71.4106      77 -71.0203      78 -44.3641      79 -44.6612      80 -44.5913
      81 -44.4629      82 -45.3028      83 -44.4314      84 -44.3641      85 -44.6612
      86 -44.5913      87 -44.4629      88 -45.3028      89 -44.4314      90 -44.3641
      91 -44.6612      92 -44.5912      93 -44.4629      94 -45.3028      95 -44.4314
      96 -44.9024      97 -45.2242      98 -44.7027      99 -44.7618     100 -45.1186
     101 -44.6274     102 -44.7303     103 -45.1999     104 -44.8238     105 -44.6169
     106 -45.1462     107 -44.7860     108 -86.3148     109 -86.6537     110 -86.6181
     111 -86.4085     112 -87.0049     113 -86.3821     114 -86.3148     115 -86.6537
     116 -86.6181     117 -86.4085     118 -87.0049     119 -86.3821     120 -86.3148
     121 -86.6537     122 -86.6181     123 -86.4085     124 -87.0049     125 -86.3821
     126 -35.7772     127 -36.2518     128 -35.7310     129 -35.6781     130 -35.8332
 
 
 
 E-fermi :   2.2645     XC(G=0):  -9.9337     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4352      2.00000
      2     -36.4345      2.00000
      3     -36.4345      2.00000
      4     -36.3425      2.00000
      5     -36.3077      2.00000
      6     -36.2720      2.00000
      7     -36.2336      2.00000
      8     -36.0096      2.00000
      9     -35.9376      2.00000
     10     -35.9033      2.00000
     11     -35.8866      2.00000
     12     -35.8382      2.00000
     13     -35.8133      2.00000
     14     -35.7908      2.00000
     15     -35.7878      2.00000
     16     -35.7878      2.00000
     17     -35.7453      2.00000
     18     -35.7365      2.00000
     19     -35.7212      2.00000
     20     -35.7178      2.00000
     21     -35.7178      2.00000
     22     -35.5881      2.00000
     23     -35.5853      2.00000
     24     -35.5853      2.00000
     25     -35.5575      2.00000
     26     -35.5548      2.00000
     27     -35.5548      2.00000
     28     -35.4896      2.00000
     29     -35.4869      2.00000
     30     -35.4869      2.00000
     31     -18.6681      2.00000
     32     -18.6681      2.00000
     33     -18.6536      2.00000
     34     -18.4117      2.00000
     35     -18.3626      2.00000
     36     -18.3626      2.00000
     37     -18.3581      2.00000
     38     -18.2912      2.00000
     39     -18.2912      2.00000
     40     -18.1410      2.00000
     41     -18.1137      2.00000
     42     -18.0857      2.00000
     43     -18.0857      2.00000
     44     -18.0547      2.00000
     45     -18.0547      2.00000
     46     -18.0114      2.00000
     47     -17.9298      2.00000
     48     -17.9298      2.00000
     49     -17.7999      2.00000
     50     -17.7380      2.00000
     51     -17.7296      2.00000
     52     -17.7296      2.00000
     53     -17.5977      2.00000
     54     -17.5747      2.00000
     55     -17.5406      2.00000
     56     -17.5310      2.00000
     57     -17.5310      2.00000
     58     -17.4879      2.00000
     59     -17.4879      2.00000
     60     -17.4366      2.00000
     61     -17.4366      2.00000
     62     -17.3915      2.00000
     63     -17.3915      2.00000
     64     -17.3442      2.00000
     65     -17.2850      2.00000
     66     -17.2850      2.00000
     67     -17.2840      2.00000
     68     -17.2444      2.00000
     69     -17.2444      2.00000
     70     -17.2383      2.00000
     71     -17.2273      2.00000
     72     -17.1983      2.00000
     73     -17.1451      2.00000
     74     -17.1226      2.00000
     75     -17.1200      2.00000
     76     -17.1200      2.00000
     77     -17.0933      2.00000
     78     -17.0904      2.00000
     79     -17.0904      2.00000
     80     -17.0524      2.00000
     81     -17.0462      2.00000
     82     -17.0462      2.00000
     83     -17.0192      2.00000
     84     -17.0192      2.00000
     85     -17.0011      2.00000
     86     -17.0011      2.00000
     87     -16.9914      2.00000
     88     -16.9823      2.00000
     89     -16.9823      2.00000
     90     -16.9534      2.00000
     91     -16.9366      2.00000
     92     -16.9366      2.00000
     93     -16.9321      2.00000
     94     -16.9232      2.00000
     95     -16.8998      2.00000
     96     -16.8998      2.00000
     97     -16.8871      2.00000
     98     -16.8871      2.00000
     99     -16.8706      2.00000
    100     -16.8620      2.00000
    101     -16.8586      2.00000
    102     -16.8586      2.00000
    103     -16.8282      2.00000
    104     -16.8282      2.00000
    105     -16.8140      2.00000
    106     -16.8098      2.00000
    107     -16.8098      2.00000
    108     -16.7904      2.00000
    109     -16.7757      2.00000
    110     -16.7615      2.00000
    111     -16.7615      2.00000
    112     -16.7416      2.00000
    113     -16.7299      2.00000
    114     -16.7299      2.00000
    115     -16.7271      2.00000
    116     -16.7161      2.00000
    117     -16.7161      2.00000
    118     -16.7059      2.00000
    119     -16.7059      2.00000
    120     -16.6803      2.00000
    121     -16.6803      2.00000
    122     -16.6484      2.00000
    123     -16.6484      2.00000
    124     -16.6246      2.00000
    125     -16.6190      2.00000
    126     -16.6093      2.00000
    127     -16.6093      2.00000
    128     -16.5938      2.00000
    129     -16.5938      2.00000
    130     -16.5891      2.00000
    131     -16.5132      2.00000
    132     -16.5132      2.00000
    133     -16.4949      2.00000
    134     -16.4747      2.00000
    135     -16.4747      2.00000
    136     -16.4505      2.00000
    137     -16.3962      2.00000
    138     -16.3962      2.00000
    139     -15.8207      2.00000
    140     -15.8207      2.00000
    141     -15.7989      2.00000
    142     -15.7060      2.00000
    143     -15.7060      2.00000
    144     -15.6806      2.00000
    145     -15.4998      2.00000
    146     -15.4998      2.00000
    147     -15.4965      2.00000
    148     -15.4581      2.00000
    149     -15.4377      2.00000
    150     -15.4377      2.00000
    151     -15.4195      2.00000
    152     -15.4132      2.00000
    153     -15.4132      2.00000
    154     -15.3395      2.00000
    155     -15.3290      2.00000
    156     -15.3289      2.00000
    157     -15.2770      2.00000
    158     -15.2634      2.00000
    159     -15.2634      2.00000
    160     -15.2356      2.00000
    161     -15.2310      2.00000
    162     -15.2310      2.00000
    163     -15.2288      2.00000
    164     -15.2019      2.00000
    165     -15.2019      2.00000
    166     -15.1853      2.00000
    167     -15.1812      2.00000
    168     -15.1812      2.00000
    169     -15.1374      2.00000
    170     -15.1374      2.00000
    171     -15.1169      2.00000
    172     -15.1044      2.00000
    173     -15.1044      2.00000
    174     -15.0775      2.00000
    175     -15.0225      2.00000
    176     -15.0190      2.00000
    177     -15.0190      2.00000
    178     -14.9959      2.00000
    179     -14.9959      2.00000
    180     -14.9893      2.00000
    181     -14.9763      2.00000
    182     -14.9763      2.00000
    183     -14.9752      2.00000
    184     -14.9394      2.00000
    185     -14.8994      2.00000
    186     -14.8994      2.00000
    187     -14.8993      2.00000
    188     -14.8826      2.00000
    189     -14.8826      2.00000
    190     -14.8664      2.00000
    191     -14.8075      2.00000
    192     -14.8075      2.00000
    193     -14.7945      2.00000
    194     -14.7196      2.00000
    195     -14.6212      2.00000
    196     -14.5853      2.00000
    197     -14.5019      2.00000
    198      -5.5980      2.00000
    199      -5.3344      2.00000
    200      -5.3344      2.00000
    201      -5.2074      2.00000
    202      -5.1640      2.00000
    203      -5.0122      2.00000
    204      -5.0122      2.00000
    205      -4.9877      2.00000
    206      -4.9601      2.00000
    207      -4.9601      2.00000
    208      -4.8575      2.00000
    209      -4.7769      2.00000
    210      -4.7769      2.00000
    211      -4.7156      2.00000
    212      -4.7156      2.00000
    213      -4.6888      2.00000
    214      -4.6350      2.00000
    215      -4.6350      2.00000
    216      -3.3980      2.00000
    217      -3.3980      2.00000
    218      -3.3921      2.00000
    219      -3.2831      2.00000
    220      -3.1347      2.00000
    221      -3.1347      2.00000
    222      -3.1259      2.00000
    223      -3.1133      2.00000
    224      -3.1133      2.00000
    225      -3.0795      2.00000
    226      -3.0197      2.00000
    227      -2.9811      2.00000
    228      -2.9811      2.00000
    229      -2.9782      2.00000
    230      -2.9704      2.00000
    231      -2.9704      2.00000
    232      -2.8825      2.00000
    233      -2.8753      2.00000
    234      -2.8753      2.00000
    235      -2.8598      2.00000
    236      -2.8326      2.00000
    237      -2.8326      2.00000
    238      -2.7953      2.00000
    239      -2.7953      2.00000
    240      -2.7775      2.00000
    241      -2.7596      2.00000
    242      -2.7021      2.00000
    243      -2.7021      2.00000
    244      -2.6970      2.00000
    245      -2.6865      2.00000
    246      -2.6591      2.00000
    247      -2.6591      2.00000
    248      -2.6548      2.00000
    249      -2.6031      2.00000
    250      -2.6031      2.00000
    251      -2.5847      2.00000
    252      -2.5688      2.00000
    253      -2.5688      2.00000
    254      -2.5185      2.00000
    255      -2.5113      2.00000
    256      -2.4837      2.00000
    257      -2.4837      2.00000
    258      -2.4263      2.00000
    259      -2.3975      2.00000
    260      -2.3975      2.00000
    261      -2.3859      2.00000
    262      -2.3859      2.00000
    263      -2.3785      2.00000
    264      -2.3459      2.00000
    265      -2.3315      2.00000
    266      -2.3315      2.00000
    267      -2.2419      2.00000
    268      -2.2370      2.00000
    269      -2.2370      2.00000
    270      -2.2122      2.00000
    271      -2.2122      2.00000
    272      -2.1402      2.00000
    273      -1.9504      2.00000
    274      -1.6655      2.00000
    275      -1.4400      2.00000
    276      -1.3225      2.00000
    277      -1.2258      2.00000
    278      -1.2258      2.00000
    279      -1.0942      2.00000
    280      -1.0564      2.00000
    281      -0.9979      2.00000
    282      -0.9404      2.00000
    283      -0.9404      2.00000
    284      -0.9026      2.00000
    285      -0.8858      2.00000
    286      -0.8672      2.00000
    287      -0.8162      2.00000
    288      -0.8162      2.00000
    289      -0.7887      2.00000
    290      -0.7887      2.00000
    291      -0.7739      2.00000
    292      -0.7311      2.00000
    293      -0.7311      2.00000
    294      -0.7156      2.00000
    295      -0.6490      2.00000
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    469       9.1117      0.00000
    470       9.1195      0.00000
    471       9.1348      0.00000
    472       9.1531      0.00000
    473       9.1667      0.00000
    474       9.1782      0.00000
    475       9.2010      0.00000
    476       9.2262      0.00000
    477       9.2279      0.00000
    478       9.2434      0.00000
    479       9.2594      0.00000
    480       9.2876      0.00000
    481       9.2943      0.00000
    482       9.3062      0.00000
    483       9.3144      0.00000
    484       9.3291      0.00000
    485       9.3538      0.00000
    486       9.3579      0.00000
    487       9.3755      0.00000
    488       9.3843      0.00000
    489       9.4091      0.00000
    490       9.4194      0.00000
    491       9.4343      0.00000
    492       9.4449      0.00000
    493       9.4697      0.00000
    494       9.4912      0.00000
    495       9.5032      0.00000
    496       9.5096      0.00000
    497       9.5177      0.00000
    498       9.5325      0.00000
    499       9.5383      0.00000
    500       9.5601      0.00000
    501       9.5681      0.00000
    502       9.5743      0.00000
    503       9.5855      0.00000
    504       9.6109      0.00000
    505       9.6191      0.00000
    506       9.6295      0.00000
    507       9.6476      0.00000
    508       9.6520      0.00000
    509       9.6634      0.00000
    510       9.6849      0.00000
    511       9.6883      0.00000
    512       9.7113      0.00000
    513       9.7168      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4350      2.00000
      2     -36.4347      2.00000
      3     -36.4346      2.00000
      4     -36.3425      2.00000
      5     -36.3077      2.00000
      6     -36.2720      2.00000
      7     -36.2336      2.00000
      8     -36.0096      2.00000
      9     -35.9376      2.00000
     10     -35.9033      2.00000
     11     -35.8866      2.00000
     12     -35.8382      2.00000
     13     -35.8133      2.00000
     14     -35.7908      2.00000
     15     -35.7878      2.00000
     16     -35.7877      2.00000
     17     -35.7453      2.00000
     18     -35.7365      2.00000
     19     -35.7213      2.00000
     20     -35.7178      2.00000
     21     -35.7178      2.00000
     22     -35.5881      2.00000
     23     -35.5853      2.00000
     24     -35.5853      2.00000
     25     -35.5575      2.00000
     26     -35.5547      2.00000
     27     -35.5547      2.00000
     28     -35.4896      2.00000
     29     -35.4869      2.00000
     30     -35.4869      2.00000
     31     -18.7264      2.00000
     32     -18.6536      2.00000
     33     -18.5938      2.00000
     34     -18.4318      2.00000
     35     -18.3845      2.00000
     36     -18.3690      2.00000
     37     -18.3307      2.00000
     38     -18.3039      2.00000
     39     -18.2653      2.00000
     40     -18.1637      2.00000
     41     -18.1363      2.00000
     42     -18.0901      2.00000
     43     -18.0763      2.00000
     44     -18.0533      2.00000
     45     -18.0435      2.00000
     46     -18.0190      2.00000
     47     -17.9578      2.00000
     48     -17.8975      2.00000
     49     -17.7976      2.00000
     50     -17.7812      2.00000
     51     -17.7160      2.00000
     52     -17.6198      2.00000
     53     -17.5834      2.00000
     54     -17.5743      2.00000
     55     -17.5718      2.00000
     56     -17.5288      2.00000
     57     -17.5097      2.00000
     58     -17.4737      2.00000
     59     -17.4630      2.00000
     60     -17.4502      2.00000
     61     -17.4442      2.00000
     62     -17.4419      2.00000
     63     -17.3945      2.00000
     64     -17.3062      2.00000
     65     -17.2958      2.00000
     66     -17.2848      2.00000
     67     -17.2719      2.00000
     68     -17.2619      2.00000
     69     -17.2523      2.00000
     70     -17.2226      2.00000
     71     -17.2200      2.00000
     72     -17.1906      2.00000
     73     -17.1783      2.00000
     74     -17.1504      2.00000
     75     -17.1391      2.00000
     76     -17.1166      2.00000
     77     -17.0847      2.00000
     78     -17.0800      2.00000
     79     -17.0739      2.00000
     80     -17.0606      2.00000
     81     -17.0474      2.00000
     82     -17.0380      2.00000
     83     -17.0310      2.00000
     84     -17.0223      2.00000
     85     -17.0153      2.00000
     86     -16.9998      2.00000
     87     -16.9944      2.00000
     88     -16.9880      2.00000
     89     -16.9687      2.00000
     90     -16.9612      2.00000
     91     -16.9572      2.00000
     92     -16.9387      2.00000
     93     -16.9332      2.00000
     94     -16.9293      2.00000
     95     -16.9105      2.00000
     96     -16.8965      2.00000
     97     -16.8875      2.00000
     98     -16.8864      2.00000
     99     -16.8667      2.00000
    100     -16.8563      2.00000
    101     -16.8468      2.00000
    102     -16.8380      2.00000
    103     -16.8360      2.00000
    104     -16.8221      2.00000
    105     -16.8168      2.00000
    106     -16.8074      2.00000
    107     -16.7998      2.00000
    108     -16.7945      2.00000
    109     -16.7844      2.00000
    110     -16.7780      2.00000
    111     -16.7641      2.00000
    112     -16.7560      2.00000
    113     -16.7459      2.00000
    114     -16.7392      2.00000
    115     -16.7316      2.00000
    116     -16.7197      2.00000
    117     -16.7120      2.00000
    118     -16.6981      2.00000
    119     -16.6839      2.00000
    120     -16.6699      2.00000
    121     -16.6660      2.00000
    122     -16.6497      2.00000
    123     -16.6357      2.00000
    124     -16.6305      2.00000
    125     -16.6222      2.00000
    126     -16.6177      2.00000
    127     -16.6043      2.00000
    128     -16.5948      2.00000
    129     -16.5920      2.00000
    130     -16.5807      2.00000
    131     -16.5369      2.00000
    132     -16.5176      2.00000
    133     -16.4861      2.00000
    134     -16.4797      2.00000
    135     -16.4525      2.00000
    136     -16.4450      2.00000
    137     -16.4176      2.00000
    138     -16.3903      2.00000
    139     -15.8363      2.00000
    140     -15.8184      2.00000
    141     -15.7652      2.00000
    142     -15.7153      2.00000
    143     -15.6861      2.00000
    144     -15.6610      2.00000
    145     -15.5371      2.00000
    146     -15.5160      2.00000
    147     -15.5007      2.00000
    148     -15.4657      2.00000
    149     -15.4410      2.00000
    150     -15.4323      2.00000
    151     -15.4168      2.00000
    152     -15.4058      2.00000
    153     -15.3882      2.00000
    154     -15.3599      2.00000
    155     -15.3528      2.00000
    156     -15.3269      2.00000
    157     -15.2879      2.00000
    158     -15.2612      2.00000
    159     -15.2561      2.00000
    160     -15.2456      2.00000
    161     -15.2391      2.00000
    162     -15.2361      2.00000
    163     -15.2256      2.00000
    164     -15.2193      2.00000
    165     -15.2057      2.00000
    166     -15.1999      2.00000
    167     -15.1836      2.00000
    168     -15.1516      2.00000
    169     -15.1450      2.00000
    170     -15.1263      2.00000
    171     -15.1187      2.00000
    172     -15.0952      2.00000
    173     -15.0882      2.00000
    174     -15.0756      2.00000
    175     -15.0527      2.00000
    176     -15.0419      2.00000
    177     -15.0302      2.00000
    178     -15.0204      2.00000
    179     -15.0039      2.00000
    180     -14.9822      2.00000
    181     -14.9654      2.00000
    182     -14.9581      2.00000
    183     -14.9400      2.00000
    184     -14.9330      2.00000
    185     -14.9178      2.00000
    186     -14.9004      2.00000
    187     -14.8962      2.00000
    188     -14.8866      2.00000
    189     -14.8711      2.00000
    190     -14.8395      2.00000
    191     -14.8171      2.00000
    192     -14.8060      2.00000
    193     -14.7784      2.00000
    194     -14.7075      2.00000
    195     -14.6099      2.00000
    196     -14.5760      2.00000
    197     -14.5055      2.00000
    198      -5.4961      2.00000
    199      -5.4055      2.00000
    200      -5.3488      2.00000
    201      -5.1420      2.00000
    202      -5.1143      2.00000
    203      -5.0371      2.00000
    204      -5.0169      2.00000
    205      -5.0037      2.00000
    206      -4.9750      2.00000
    207      -4.9259      2.00000
    208      -4.8420      2.00000
    209      -4.8328      2.00000
    210      -4.7915      2.00000
    211      -4.7425      2.00000
    212      -4.7200      2.00000
    213      -4.7042      2.00000
    214      -4.6475      2.00000
    215      -4.5807      2.00000
    216      -3.6402      2.00000
    217      -3.4557      2.00000
    218      -3.3587      2.00000
    219      -3.3027      2.00000
    220      -3.1918      2.00000
    221      -3.1773      2.00000
    222      -3.1639      2.00000
    223      -3.1388      2.00000
    224      -3.1243      2.00000
    225      -3.0709      2.00000
    226      -3.0448      2.00000
    227      -3.0247      2.00000
    228      -3.0192      2.00000
    229      -3.0079      2.00000
    230      -2.9861      2.00000
    231      -2.9607      2.00000
    232      -2.9481      2.00000
    233      -2.9153      2.00000
    234      -2.8903      2.00000
    235      -2.8434      2.00000
    236      -2.8244      2.00000
    237      -2.8074      2.00000
    238      -2.7835      2.00000
    239      -2.7792      2.00000
    240      -2.7678      2.00000
    241      -2.7532      2.00000
    242      -2.7312      2.00000
    243      -2.7304      2.00000
    244      -2.7181      2.00000
    245      -2.6894      2.00000
    246      -2.6612      2.00000
    247      -2.6394      2.00000
    248      -2.6325      2.00000
    249      -2.6251      2.00000
    250      -2.6068      2.00000
    251      -2.5902      2.00000
    252      -2.5556      2.00000
    253      -2.5370      2.00000
    254      -2.5246      2.00000
    255      -2.4858      2.00000
    256      -2.4663      2.00000
    257      -2.4421      2.00000
    258      -2.4297      2.00000
    259      -2.4138      2.00000
    260      -2.3823      2.00000
    261      -2.3749      2.00000
    262      -2.3674      2.00000
    263      -2.3234      2.00000
    264      -2.3071      2.00000
    265      -2.2637      2.00000
    266      -2.2493      2.00000
    267      -2.2301      2.00000
    268      -2.2182      2.00000
    269      -2.1855      2.00000
    270      -2.1600      2.00000
    271      -2.1279      2.00000
    272      -2.0715      2.00000
    273      -1.9533      2.00000
    274      -1.6578      2.00000
    275      -1.3251      2.00000
    276      -1.2599      2.00000
    277      -1.1824      2.00000
    278      -1.1284      2.00000
    279      -1.1213      2.00000
    280      -1.0543      2.00000
    281      -1.0053      2.00000
    282      -0.9543      2.00000
    283      -0.9081      2.00000
    284      -0.8950      2.00000
    285      -0.8454      2.00000
    286      -0.8353      2.00000
    287      -0.8094      2.00000
    288      -0.8032      2.00000
    289      -0.7981      2.00000
    290      -0.7742      2.00000
    291      -0.7650      2.00000
    292      -0.7342      2.00000
    293      -0.7229      2.00000
    294      -0.7046      2.00000
    295      -0.6867      2.00000
    296      -0.6735      2.00000
    297      -0.6541      2.00000
    298      -0.6270      2.00000
    299      -0.6021      2.00000
    300      -0.5910      2.00000
    301      -0.5818      2.00000
    302      -0.5468      2.00000
    303      -0.5379      2.00000
    304      -0.5225      2.00000
    305      -0.5009      2.00000
    306      -0.4808      2.00000
    307      -0.4383      2.00000
    308      -0.4297      2.00000
    309      -0.4237      2.00000
    310      -0.4151      2.00000
    311      -0.3912      2.00000
    312      -0.3772      2.00000
    313      -0.3651      2.00000
    314      -0.3547      2.00000
    315      -0.3428      2.00000
    316      -0.3308      2.00000
    317      -0.3142      2.00000
    318      -0.3002      2.00000
    319      -0.2880      2.00000
    320      -0.2781      2.00000
    321      -0.2635      2.00000
    322      -0.2508      2.00000
    323      -0.2379      2.00000
    324      -0.2243      2.00000
    325      -0.2043      2.00000
    326      -0.1932      2.00000
    327      -0.1770      2.00000
    328      -0.1682      2.00000
    329      -0.1662      2.00000
    330      -0.1283      2.00000
    331      -0.0988      2.00000
    332      -0.0605      2.00000
    333      -0.0416      2.00000
    334      -0.0379      2.00000
    335      -0.0313      2.00000
    336      -0.0118      2.00000
    337       0.0183      2.00000
    338       0.0254      2.00000
    339       0.0385      2.00000
    340       0.0733      2.00000
    341       0.1042      2.00000
    342       0.1254      2.00000
    343       0.1529      2.00000
    344       0.1657      2.00000
    345       0.1843      2.00000
    346       0.1956      2.00000
    347       0.2158      2.00000
    348       0.2301      2.00000
    349       0.2691      2.00000
    350       0.2926      2.00000
    351       0.3002      2.00000
    352       0.3385      2.00000
    353       0.3646      2.00000
    354       0.3810      2.00000
    355       0.4082      2.00000
    356       0.4322      2.00000
    357       0.4481      2.00000
    358       0.4828      2.00000
    359       0.5059      2.00000
    360       0.5150      2.00000
    361       0.6028      2.00000
    362       0.6125      2.00000
    363       0.6363      2.00000
    364       0.6586      2.00000
    365       0.6740      2.00000
    366       0.7330      2.00000
    367       0.7765      2.00000
    368       0.8385      2.00000
    369       0.8585      2.00000
    370       0.8768      2.00000
    371       0.8934      2.00000
    372       0.9464      2.00000
    373       0.9549      2.00000
    374       0.9677      2.00000
    375       1.0081      2.00000
    376       1.0414      2.00000
    377       1.0635      2.00000
    378       1.0654      2.00000
    379       1.0808      2.00000
    380       1.1207      2.00000
    381       1.1374      2.00000
    382       1.1517      2.00000
    383       1.1872      2.00000
    384       1.1914      2.00000
    385       1.2074      2.00000
    386       1.2197      2.00000
    387       1.2252      2.00000
    388       1.2348      2.00000
    389       1.2485      2.00000
    390       1.2780      2.00000
    391       1.2845      2.00000
    392       1.2981      2.00000
    393       1.3242      2.00000
    394       1.3422      2.00000
    395       1.3511      2.00000
    396       1.3556      2.00000
    397       1.3728      2.00000
    398       1.3870      2.00000
    399       1.3969      2.00000
    400       1.4189      2.00000
    401       1.4285      2.00000
    402       1.4368      2.00000
    403       1.4568      2.00000
    404       1.4658      2.00000
    405       1.4731      2.00000
    406       1.4914      2.00000
    407       1.5154      2.00000
    408       1.5301      2.00000
    409       1.5528      2.00000
    410       1.5661      2.00000
    411       1.5765      2.00000
    412       1.5830      2.00000
    413       1.6011      2.00000
    414       1.6214      2.00000
    415       1.6497      2.00000
    416       1.6683      2.00000
    417       1.6814      2.00000
    418       1.6981      2.00000
    419       1.7164      2.00000
    420       1.7376      2.00000
    421       1.7553      2.00000
    422       1.7759      2.00000
    423       1.7912      2.00000
    424       1.8372      2.00000
    425       1.8858      2.00000
    426       1.9185      2.00000
    427       1.9489      2.00000
    428       1.9966      2.00000
    429       6.2974      0.00000
    430       7.7167      0.00000
    431       7.8632      0.00000
    432       7.9059      0.00000
    433       7.9162      0.00000
    434       8.0544      0.00000
    435       8.1582      0.00000
    436       8.2410      0.00000
    437       8.2758      0.00000
    438       8.3235      0.00000
    439       8.3877      0.00000
    440       8.4090      0.00000
    441       8.4932      0.00000
    442       8.5100      0.00000
    443       8.5222      0.00000
    444       8.5746      0.00000
    445       8.6107      0.00000
    446       8.6252      0.00000
    447       8.6456      0.00000
    448       8.6569      0.00000
    449       8.6781      0.00000
    450       8.6939      0.00000
    451       8.7345      0.00000
    452       8.7924      0.00000
    453       8.7955      0.00000
    454       8.8183      0.00000
    455       8.8423      0.00000
    456       8.8622      0.00000
    457       8.8757      0.00000
    458       8.8988      0.00000
    459       8.9089      0.00000
    460       8.9325      0.00000
    461       8.9430      0.00000
    462       8.9580      0.00000
    463       8.9890      0.00000
    464       9.0097      0.00000
    465       9.0294      0.00000
    466       9.0458      0.00000
    467       9.0686      0.00000
    468       9.0944      0.00000
    469       9.1117      0.00000
    470       9.1195      0.00000
    471       9.1348      0.00000
    472       9.1531      0.00000
    473       9.1667      0.00000
    474       9.1782      0.00000
    475       9.2010      0.00000
    476       9.2262      0.00000
    477       9.2279      0.00000
    478       9.2434      0.00000
    479       9.2594      0.00000
    480       9.2876      0.00000
    481       9.2943      0.00000
    482       9.3062      0.00000
    483       9.3144      0.00000
    484       9.3291      0.00000
    485       9.3538      0.00000
    486       9.3579      0.00000
    487       9.3755      0.00000
    488       9.3843      0.00000
    489       9.4091      0.00000
    490       9.4194      0.00000
    491       9.4343      0.00000
    492       9.4449      0.00000
    493       9.4697      0.00000
    494       9.4912      0.00000
    495       9.5032      0.00000
    496       9.5096      0.00000
    497       9.5177      0.00000
    498       9.5325      0.00000
    499       9.5383      0.00000
    500       9.5601      0.00000
    501       9.5681      0.00000
    502       9.5743      0.00000
    503       9.5855      0.00000
    504       9.6109      0.00000
    505       9.6191      0.00000
    506       9.6295      0.00000
    507       9.6476      0.00000
    508       9.6520      0.00000
    509       9.6634      0.00000
    510       9.6850      0.00000
    511       9.6883      0.00000
    512       9.7114      0.00000
    513       9.7170      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
 12.341 -15.029   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.029  18.322  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.520   0.026   0.020  10.243  -0.035  -0.027
 -0.065   0.083   0.026  -8.599  -0.053  -0.035  10.348   0.071
 -0.043   0.054   0.020  -0.053  -8.551  -0.027   0.071  10.284
 -0.029   0.037  10.243  -0.035  -0.027 -12.163   0.047   0.036
  0.082  -0.105  -0.035  10.348   0.071   0.047 -12.303  -0.095
  0.054  -0.069  -0.027   0.071  10.284   0.036  -0.095 -12.217
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.086   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.081   0.233   0.153  -0.020   0.060   0.040
 -0.086  -0.081   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16639.51504-16639.52338-15276.04172    -0.00066    -0.00026    -0.00113
  Hartree  5679.51326  5679.50554  6409.90014    -0.00078    -0.00078    -0.00042
  E(xc)   -4017.12378 -4017.12394 -4012.26272    -0.00012    -0.00000    -0.00000
  Local   -2170.38412 -2170.37046 -4203.71216    -0.00109     0.00115     0.00158
  n-local -2152.68714 -2152.68642 -2168.95159     0.00149     0.00009    -0.00002
  augment  1156.35811  1156.36019  1158.75250     0.00083     0.00000     0.00000
  Kinetic 14973.52003 14973.51846 14923.34273    -0.00065    -0.00004     0.00004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.33888   -50.34020   -48.99304    -0.00097     0.00015     0.00005
  in kB     -49.22503   -49.22633   -47.90897    -0.00095     0.00015     0.00005
  external pressure =      -48.79 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 0.439E+01 0.107E+03   -.111E+03 0.505E+01 -.134E+03   0.175E+02 -.944E+01 0.267E+02   -.142E-03 0.225E-03 -.753E-03
   0.968E+02 0.105E+02 0.730E+02   -.115E+03 -.178E+01 -.101E+03   0.182E+02 -.874E+01 0.276E+02   -.448E-03 0.565E-03 -.164E-02
   0.131E+03 0.156E+02 0.127E+03   -.148E+03 -.520E+01 -.153E+03   0.172E+02 -.104E+02 0.256E+02   -.120E-02 0.670E-03 -.104E-02
   -.869E+02 0.290E+01 -.124E+03   0.103E+03 -.139E+02 0.151E+03   -.159E+02 0.110E+02 -.267E+02   0.411E-04 -.305E-03 0.619E-03
   -.151E+03 -.104E+02 -.748E+02   0.169E+03 0.573E+00 0.103E+03   -.179E+02 0.981E+01 -.278E+02   0.489E-03 -.302E-03 0.176E-02
   -.874E+02 -.171E+01 -.904E+02   0.104E+03 -.875E+01 0.118E+03   -.165E+02 0.104E+02 -.276E+02   0.198E-03 -.202E-03 0.195E-03
   -.506E+02 0.789E+02 0.107E+03   0.512E+02 -.987E+02 -.134E+03   -.564E+00 0.199E+02 0.267E+02   -.124E-03 -.237E-03 -.755E-03
   -.575E+02 0.786E+02 0.730E+02   0.591E+02 -.988E+02 -.101E+03   -.155E+01 0.202E+02 0.276E+02   -.265E-03 -.669E-03 -.163E-02
   -.791E+02 0.106E+03 0.127E+03   0.786E+02 -.126E+03 -.153E+03   0.444E+00 0.201E+02 0.256E+02   0.195E-04 -.137E-02 -.103E-02
   0.409E+02 -.767E+02 -.124E+03   -.393E+02 0.960E+02 0.151E+03   -.160E+01 -.193E+02 -.267E+02   0.245E-03 0.190E-03 0.621E-03
   0.847E+02 -.126E+03 -.748E+02   -.852E+02 0.146E+03 0.103E+03   0.478E+00 -.204E+02 -.278E+02   0.174E-04 0.575E-03 0.176E-02
   0.452E+02 -.748E+02 -.904E+02   -.444E+02 0.944E+02 0.118E+03   -.776E+00 -.196E+02 -.276E+02   0.770E-04 0.272E-03 0.193E-03
   -.430E+02 -.833E+02 0.107E+03   0.599E+02 0.937E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   0.267E-03 0.120E-04 -.754E-03
   -.393E+02 -.891E+02 0.730E+02   0.560E+02 0.101E+03 -.101E+03   -.167E+02 -.114E+02 0.276E+02   0.710E-03 0.104E-03 -.163E-02
   -.520E+02 -.121E+03 0.127E+03   0.696E+02 0.131E+03 -.153E+03   -.176E+02 -.967E+01 0.256E+02   0.118E-02 0.704E-03 -.103E-02
   0.459E+02 0.738E+02 -.124E+03   -.635E+02 -.820E+02 0.151E+03   0.175E+02 0.827E+01 -.267E+02   -.286E-03 0.117E-03 0.619E-03
   0.667E+02 0.136E+03 -.748E+02   -.842E+02 -.147E+03 0.103E+03   0.175E+02 0.106E+02 -.278E+02   -.509E-03 -.274E-03 0.177E-02
   0.422E+02 0.765E+02 -.904E+02   -.595E+02 -.856E+02 0.118E+03   0.173E+02 0.911E+01 -.276E+02   -.272E-03 -.685E-04 0.191E-03
   -.938E+02 -.585E+01 0.910E+02   0.112E+03 -.331E+01 -.118E+03   -.178E+02 0.916E+01 0.272E+02   0.250E-03 -.101E-03 -.814E-04
   -.148E+03 -.101E+02 0.638E+02   0.166E+03 0.131E+01 -.912E+02   -.188E+02 0.883E+01 0.273E+02   0.868E-03 -.276E-03 -.149E-02
   -.927E+02 -.103E+01 0.127E+03   0.110E+03 -.870E+01 -.154E+03   -.171E+02 0.972E+01 0.264E+02   0.130E-03 -.358E-03 -.979E-03
   0.874E+02 0.198E+00 -.107E+03   -.104E+03 0.105E+02 0.134E+03   0.163E+02 -.107E+02 -.272E+02   -.572E-04 0.329E-03 0.834E-03
   0.116E+03 0.930E+01 -.128E+03   -.132E+03 0.215E+01 0.154E+03   0.161E+02 -.114E+02 -.262E+02   -.686E-03 0.464E-03 0.833E-03
   0.922E+02 0.742E+01 -.706E+02   -.109E+03 0.258E+01 0.987E+02   0.171E+02 -.100E+02 -.281E+02   -.892E-03 0.747E-03 0.177E-02
   0.520E+02 -.783E+02 0.910E+02   -.529E+02 0.983E+02 -.118E+03   0.977E+00 -.200E+02 0.272E+02   -.376E-04 0.269E-03 -.840E-04
   0.826E+02 -.123E+03 0.638E+02   -.843E+02 0.143E+03 -.912E+02   0.173E+01 -.207E+02 0.273E+02   -.194E-03 0.890E-03 -.149E-02
   0.472E+02 -.797E+02 0.127E+03   -.474E+02 0.994E+02 -.154E+03   0.152E+00 -.197E+02 0.264E+02   0.246E-03 0.290E-03 -.975E-03
   -.439E+02 0.756E+02 -.107E+03   0.428E+02 -.951E+02 0.134E+03   0.111E+01 0.195E+02 -.272E+02   -.257E-03 -.215E-03 0.835E-03
   -.660E+02 0.956E+02 -.128E+03   0.641E+02 -.115E+03 0.154E+03   0.184E+01 0.197E+02 -.262E+02   -.579E-04 -.823E-03 0.825E-03
   -.525E+02 0.761E+02 -.706E+02   0.524E+02 -.959E+02 0.987E+02   0.108E+00 0.198E+02 -.281E+02   -.202E-03 -.115E-02 0.177E-02
   0.418E+02 0.842E+02 0.910E+02   -.587E+02 -.950E+02 -.118E+03   0.168E+02 0.109E+02 0.272E+02   -.213E-03 -.165E-03 -.816E-04
   0.650E+02 0.133E+03 0.638E+02   -.820E+02 -.145E+03 -.912E+02   0.170E+02 0.118E+02 0.273E+02   -.676E-03 -.615E-03 -.150E-02
   0.454E+02 0.808E+02 0.127E+03   -.624E+02 -.907E+02 -.154E+03   0.170E+02 0.998E+01 0.264E+02   -.373E-03 0.678E-04 -.975E-03
   -.435E+02 -.758E+02 -.107E+03   0.610E+02 0.846E+02 0.134E+03   -.174E+02 -.877E+01 -.272E+02   0.314E-03 -.115E-03 0.835E-03
   -.498E+02 -.105E+03 -.128E+03   0.678E+02 0.113E+03 0.154E+03   -.180E+02 -.826E+01 -.262E+02   0.743E-03 0.362E-03 0.826E-03
   -.397E+02 -.835E+02 -.706E+02   0.569E+02 0.934E+02 0.987E+02   -.172E+02 -.982E+01 -.281E+02   0.109E-02 0.399E-03 0.177E-02
   -.636E+02 -.244E+02 0.902E+00   0.893E+02 0.435E+02 -.844E+00   -.257E+02 -.192E+02 -.605E-01   0.271E-03 0.410E-03 0.216E-05
   -.673E+02 -.217E+02 -.335E+02   0.932E+02 0.406E+02 0.335E+02   -.259E+02 -.189E+02 -.663E-01   0.123E-02 0.476E-03 -.400E-03
   -.684E+02 -.187E+02 0.341E+02   0.944E+02 0.374E+02 -.341E+02   -.260E+02 -.187E+02 0.133E-02   0.172E-02 0.953E-03 0.324E-03
   0.637E+02 0.238E+02 -.157E+02   -.895E+02 -.429E+02 0.158E+02   0.258E+02 0.191E+02 -.598E-01   -.378E-03 -.494E-03 0.420E-03
   0.537E+02 0.170E+02 -.271E+01   -.775E+02 -.388E+02 0.279E+01   0.238E+02 0.218E+02 -.877E-01   -.949E-03 -.141E-02 0.333E-03
   0.632E+02 0.232E+02 0.170E+02   -.889E+02 -.424E+02 -.167E+02   0.257E+02 0.191E+02 -.205E+00   -.642E-03 -.747E-03 -.562E-03
   0.529E+02 -.429E+02 0.903E+00   -.824E+02 0.556E+02 -.845E+00   0.295E+02 -.127E+02 -.605E-01   -.491E-03 0.303E-04 0.257E-05
   0.524E+02 -.474E+02 -.335E+02   -.818E+02 0.604E+02 0.335E+02   0.293E+02 -.130E+02 -.660E-01   -.103E-02 0.827E-03 -.402E-03
   0.504E+02 -.499E+02 0.341E+02   -.796E+02 0.631E+02 -.341E+02   0.292E+02 -.132E+02 0.132E-02   -.168E-02 0.101E-02 0.324E-03
   -.525E+02 0.433E+02 -.157E+02   0.819E+02 -.560E+02 0.158E+02   -.294E+02 0.127E+02 -.597E-01   0.612E-03 -.795E-04 0.420E-03
   -.416E+02 0.380E+02 -.271E+01   0.723E+02 -.477E+02 0.279E+01   -.308E+02 0.975E+01 -.876E-01   0.170E-02 -.121E-03 0.333E-03
   -.517E+02 0.431E+02 0.170E+02   0.811E+02 -.558E+02 -.167E+02   -.294E+02 0.127E+02 -.205E+00   0.965E-03 -.183E-03 -.562E-03
   0.107E+02 0.672E+02 0.902E+00   -.696E+01 -.991E+02 -.845E+00   -.373E+01 0.319E+02 -.604E-01   0.219E-03 -.438E-03 0.169E-05
   0.148E+02 0.691E+02 -.335E+02   -.114E+02 -.101E+03 0.335E+02   -.339E+01 0.319E+02 -.661E-01   -.200E-03 -.131E-02 -.401E-03
   0.180E+02 0.686E+02 0.341E+02   -.148E+02 -.100E+03 -.341E+02   -.317E+01 0.319E+02 0.125E-02   -.361E-04 -.197E-02 0.324E-03
   -.112E+02 -.671E+02 -.157E+02   0.754E+01 0.989E+02 0.158E+02   0.367E+01 -.319E+02 -.598E-01   -.237E-03 0.570E-03 0.420E-03
   -.121E+02 -.550E+02 -.271E+01   0.519E+01 0.865E+02 0.279E+01   0.694E+01 -.315E+02 -.876E-01   -.743E-03 0.153E-02 0.333E-03
   -.115E+02 -.663E+02 0.170E+02   0.778E+01 0.982E+02 -.167E+02   0.369E+01 -.318E+02 -.205E+00   -.325E-03 0.932E-03 -.562E-03
   -.860E+02 0.134E+02 0.340E+01   0.114E+03 0.140E+01 -.410E+01   -.285E+02 -.148E+02 0.707E+00   0.324E-03 0.225E-03 0.469E-04
   -.879E+02 0.175E+02 -.234E+02   0.116E+03 -.264E+01 0.218E+02   -.286E+02 -.148E+02 0.158E+01   0.831E-03 0.335E-03 -.311E-05
   -.902E+02 0.204E+02 0.287E+02   0.119E+03 -.567E+01 -.285E+02   -.288E+02 -.148E+02 -.192E+00   0.120E-02 0.402E-03 -.171E-03
   0.861E+02 -.125E+02 -.139E+02   -.115E+03 -.228E+01 0.129E+02   0.285E+02 0.148E+02 0.977E+00   -.445E-03 -.281E-03 0.724E-03
   0.699E+02 0.895E+01 -.133E+01   -.958E+02 -.252E+02 0.852E+00   0.259E+02 0.162E+02 0.478E+00   -.147E-02 -.159E-02 -.494E-04
   0.856E+02 -.120E+02 0.215E+02   -.114E+03 -.281E+01 -.219E+02   0.284E+02 0.148E+02 0.459E+00   -.591E-03 -.272E-03 -.689E-03
   0.314E+02 -.812E+02 0.340E+01   -.585E+02 0.985E+02 -.410E+01   0.271E+02 -.172E+02 0.707E+00   -.357E-03 0.168E-03 0.476E-04
   0.288E+02 -.849E+02 -.234E+02   -.559E+02 0.102E+03 0.218E+02   0.271E+02 -.173E+02 0.158E+01   -.705E-03 0.551E-03 -.273E-05
   0.274E+02 -.883E+02 0.287E+02   -.546E+02 0.106E+03 -.285E+02   0.272E+02 -.175E+02 -.192E+00   -.947E-03 0.840E-03 -.172E-03
   -.322E+02 0.808E+02 -.139E+02   0.593E+02 -.981E+02 0.129E+02   -.271E+02 0.173E+02 0.977E+00   0.470E-03 -.247E-03 0.725E-03
   -.427E+02 0.561E+02 -.133E+01   0.697E+02 -.704E+02 0.852E+00   -.270E+02 0.143E+02 0.478E+00   0.211E-02 -.482E-03 -.496E-04
   -.324E+02 0.801E+02 0.215E+02   0.594E+02 -.974E+02 -.219E+02   -.271E+02 0.172E+02 0.459E+00   0.527E-03 -.373E-03 -.690E-03
   0.546E+02 0.678E+02 0.340E+01   -.560E+02 -.999E+02 -.410E+01   0.141E+01 0.321E+02 0.707E+00   0.325E-04 -.395E-03 0.473E-04
   0.591E+02 0.674E+02 -.234E+02   -.605E+02 -.995E+02 0.218E+02   0.145E+01 0.321E+02 0.158E+01   -.124E-03 -.884E-03 -.402E-05
   0.628E+02 0.679E+02 0.287E+02   -.644E+02 -.100E+03 -.285E+02   0.161E+01 0.323E+02 -.192E+00   -.253E-03 -.124E-02 -.171E-03
   -.539E+02 -.683E+02 -.139E+02   0.553E+02 0.100E+03 0.129E+02   -.145E+01 -.321E+02 0.977E+00   -.210E-04 0.527E-03 0.725E-03
   -.272E+02 -.650E+02 -.133E+01   0.261E+02 0.956E+02 0.852E+00   0.111E+01 -.305E+02 0.478E+00   -.639E-03 0.207E-02 -.495E-04
   -.532E+02 -.681E+02 0.215E+02   0.546E+02 0.100E+03 -.219E+02   -.138E+01 -.320E+02 0.459E+00   0.597E-04 0.643E-03 -.689E-03
   -.272E-03 -.520E-03 0.296E+02   0.233E-03 0.558E-03 -.625E+02   0.402E-04 -.377E-04 0.329E+02   -.262E-06 -.168E-06 0.171E-03
   0.426E-03 -.142E-03 0.105E+03   -.438E-03 0.143E-03 -.137E+03   0.674E-05 0.164E-05 0.327E+02   -.239E-07 -.495E-06 -.182E-02
   0.321E-03 0.496E-03 0.905E+01   -.302E-03 -.557E-03 -.419E+02   -.185E-04 0.628E-04 0.329E+02   -.513E-06 0.124E-06 0.664E-03
   -.736E-05 -.661E-03 -.418E+02   -.487E-04 0.652E-03 0.848E+01   0.632E-04 0.739E-05 0.334E+02   -.634E-06 0.636E-06 0.132E-03
   0.327E-03 0.395E-03 0.484E+02   -.339E-03 -.385E-03 -.812E+02   0.122E-04 -.122E-04 0.327E+02   0.311E-06 0.748E-08 -.705E-04
   0.108E+03 0.477E+02 0.537E+01   -.106E+03 -.485E+02 -.530E+01   -.196E+01 0.769E+00 -.723E-01   0.223E-03 0.381E-03 -.505E-04
   0.117E+03 0.589E+02 -.789E+02   -.115E+03 -.596E+02 0.782E+02   -.185E+01 0.742E+00 0.730E+00   0.947E-04 0.543E-03 -.800E-03
   0.126E+03 0.657E+02 0.988E+02   -.124E+03 -.667E+02 -.978E+02   -.177E+01 0.976E+00 -.943E+00   -.104E-03 0.148E-03 0.368E-03
   -.108E+03 -.482E+02 -.312E+02   0.106E+03 0.489E+02 0.308E+02   0.200E+01 -.755E+00 0.373E+00   -.390E-04 -.490E-03 0.817E-03
   -.144E+03 -.184E+03 -.114E+02   0.141E+03 0.182E+03 0.114E+02   0.302E+01 0.229E+01 -.598E-02   0.151E-03 0.188E-03 0.458E-03
   -.107E+03 -.474E+02 0.417E+02   0.105E+03 0.481E+02 -.412E+02   0.201E+01 -.761E+00 -.511E+00   -.141E-03 -.703E-03 -.861E-03
   -.951E+02 0.694E+02 0.537E+01   0.948E+02 -.673E+02 -.530E+01   0.314E+00 -.208E+01 -.723E-01   -.441E-03 0.155E-05 -.502E-04
   -.109E+03 0.717E+02 -.789E+02   0.109E+03 -.697E+02 0.782E+02   0.285E+00 -.198E+01 0.730E+00   -.519E-03 -.187E-03 -.800E-03
   -.120E+03 0.762E+02 0.988E+02   0.120E+03 -.742E+02 -.978E+02   0.388E-01 -.202E+01 -.943E+00   -.762E-04 -.164E-03 0.368E-03
   0.956E+02 -.693E+02 -.312E+02   -.952E+02 0.671E+02 0.308E+02   -.346E+00 0.211E+01 0.373E+00   0.444E-03 0.213E-03 0.818E-03
   0.232E+03 -.328E+02 -.114E+02   -.228E+03 0.313E+02 0.114E+02   -.349E+01 0.148E+01 -.597E-02   -.236E-03 0.370E-04 0.459E-03
   0.947E+02 -.693E+02 0.417E+02   -.943E+02 0.672E+02 -.412E+02   -.345E+00 0.212E+01 -.511E+00   0.680E-03 0.228E-03 -.862E-03
   -.125E+02 -.117E+03 0.537E+01   0.109E+02 0.116E+03 -.530E+01   0.165E+01 0.131E+01 -.723E-01   0.218E-03 -.382E-03 -.498E-04
   -.737E+01 -.131E+03 -.789E+02   0.579E+01 0.129E+03 0.782E+02   0.157E+01 0.124E+01 0.730E+00   0.422E-03 -.355E-03 -.801E-03
   -.610E+01 -.142E+03 0.988E+02   0.436E+01 0.141E+03 -.978E+02   0.173E+01 0.104E+01 -.943E+00   0.181E-03 0.161E-04 0.369E-03
   0.122E+02 0.117E+03 -.312E+02   -.105E+02 -.116E+03 0.308E+02   -.165E+01 -.135E+01 0.373E+00   -.407E-03 0.277E-03 0.818E-03
   -.875E+02 0.217E+03 -.114E+02   0.871E+02 -.213E+03 0.114E+02   0.468E+00 -.376E+01 -.596E-02   0.847E-04 -.224E-03 0.457E-03
   0.127E+02 0.117E+03 0.417E+02   -.110E+02 -.115E+03 -.412E+02   -.166E+01 -.136E+01 -.511E+00   -.539E-03 0.475E-03 -.862E-03
   0.361E-03 0.420E-03 -.110E+03   -.354E-03 -.408E-03 0.109E+03   -.648E-05 -.804E-05 0.564E+00   0.986E-06 -.198E-05 -.253E-03
   -.269E-03 -.250E-03 0.887E+01   0.266E-03 0.256E-03 -.758E+01   0.566E-05 -.638E-05 -.129E+01   -.159E-05 -.201E-06 0.111E-02
   0.107E-02 0.474E-03 -.329E+02   -.104E-02 -.481E-03 0.333E+02   -.208E-04 0.369E-05 -.355E+00   -.606E-06 -.193E-06 -.264E-03
   -.128E-02 -.722E-04 0.125E+01   0.124E-02 0.561E-04 -.216E+01   0.390E-04 0.763E-05 0.901E+00   0.377E-06 -.193E-05 -.795E-03
   -.509E-03 -.206E-03 0.101E+03   0.513E-03 0.211E-03 -.997E+02   0.333E-05 -.325E-05 -.111E+01   0.155E-05 -.123E-05 0.619E-03
   -.159E-02 0.328E-03 0.724E+02   0.156E-02 -.322E-03 -.723E+02   0.272E-04 -.112E-04 -.143E+00   0.711E-07 -.119E-05 -.118E-02
   -.679E-03 -.658E-03 -.723E+02   0.667E-03 0.649E-03 0.721E+02   0.119E-04 0.997E-05 0.176E+00   0.315E-06 -.748E-07 0.995E-03
   -.681E-04 -.200E-03 -.105E+03   0.933E-04 0.167E-03 0.104E+03   -.164E-04 0.285E-04 0.990E+00   0.215E-05 -.267E-05 -.455E-03
   -.119E-02 0.637E-03 0.726E+00   0.116E-02 -.628E-03 0.197E+00   0.321E-04 -.147E-04 -.915E+00   0.887E-06 -.122E-05 0.770E-03
   0.164E-02 0.168E-03 0.337E+02   -.162E-02 -.188E-03 -.341E+02   -.264E-04 0.200E-04 0.411E+00   0.245E-06 -.779E-06 0.337E-03
   0.330E-03 -.647E-03 -.136E+02   -.322E-03 0.625E-03 0.124E+02   -.823E-05 0.184E-04 0.118E+01   -.681E-06 0.621E-08 -.449E-03
   0.747E-03 -.232E-03 0.111E+03   -.757E-03 0.214E-03 -.111E+03   -.279E-05 0.181E-04 -.561E+00   -.238E-05 -.497E-06 -.504E-03
   0.946E+01 0.417E+02 0.168E+01   -.105E+02 -.410E+02 -.153E+01   0.102E+01 -.760E+00 -.143E+00   0.138E-03 -.184E-03 0.165E-04
   0.147E+02 0.459E+02 -.242E+02   -.157E+02 -.451E+02 0.240E+02   0.968E+00 -.832E+00 0.178E+00   0.195E-04 -.454E-04 -.537E-03
   0.162E+02 0.478E+02 0.270E+02   -.171E+02 -.469E+02 -.264E+02   0.925E+00 -.892E+00 -.542E+00   -.148E-03 -.919E-04 0.342E-03
   -.933E+01 -.413E+02 -.131E+02   0.103E+02 0.406E+02 0.129E+02   -.101E+01 0.789E+00 0.153E+00   -.287E-03 0.287E-03 0.660E-03
   -.385E+02 -.291E+02 -.235E+01   0.407E+02 0.285E+02 0.253E+01   -.220E+01 0.623E+00 -.174E+00   -.778E-04 -.364E-03 0.255E-03
   -.954E+01 -.411E+02 0.171E+02   0.106E+02 0.403E+02 -.167E+02   -.104E+01 0.806E+00 -.380E+00   -.260E-03 0.277E-03 -.508E-03
   -.409E+02 -.127E+02 0.168E+01   0.407E+02 0.114E+02 -.154E+01   0.149E+00 0.126E+01 -.143E+00   0.902E-04 0.212E-03 0.177E-04
   -.471E+02 -.102E+02 -.242E+02   0.469E+02 0.893E+01 0.240E+02   0.237E+00 0.125E+01 0.178E+00   0.332E-04 0.348E-04 -.534E-03
   -.495E+02 -.990E+01 0.270E+02   0.492E+02 0.867E+01 -.264E+02   0.309E+00 0.125E+01 -.542E+00   0.153E-03 -.831E-04 0.340E-03
   0.405E+02 0.126E+02 -.131E+02   -.403E+02 -.113E+02 0.129E+02   -.176E+00 -.127E+01 0.153E+00   -.104E-03 -.392E-03 0.660E-03
   0.444E+02 -.188E+02 -.235E+01   -.450E+02 0.210E+02 0.253E+01   0.562E+00 -.222E+01 -.174E+00   0.354E-03 0.114E-03 0.255E-03
   0.404E+02 0.123E+02 0.171E+02   -.402E+02 -.110E+02 -.167E+02   -.178E+00 -.130E+01 -.380E+00   -.107E-03 -.362E-03 -.511E-03
   0.314E+02 -.291E+02 0.168E+01   -.303E+02 0.296E+02 -.154E+01   -.117E+01 -.502E+00 -.143E+00   -.229E-03 -.274E-04 0.183E-04
   0.324E+02 -.357E+02 -.242E+02   -.312E+02 0.361E+02 0.240E+02   -.120E+01 -.422E+00 0.178E+00   -.485E-04 0.878E-05 -.538E-03
   0.333E+02 -.379E+02 0.270E+02   -.321E+02 0.382E+02 -.264E+02   -.124E+01 -.356E+00 -.542E+00   -.506E-05 0.175E-03 0.341E-03
   -.311E+02 0.287E+02 -.131E+02   0.300E+02 -.292E+02 0.129E+02   0.119E+01 0.484E+00 0.153E+00   0.392E-03 0.106E-03 0.660E-03
   -.595E+01 0.479E+02 -.235E+01   0.429E+01 -.495E+02 0.253E+01   0.164E+01 0.160E+01 -.174E+00   -.278E-03 0.247E-03 0.254E-03
   -.308E+02 0.288E+02 0.171E+02   0.296E+02 -.293E+02 -.167E+02   0.122E+01 0.497E+00 -.380E+00   0.369E-03 0.865E-04 -.508E-03
   0.242E-04 0.171E-04 -.785E+02   -.344E-04 -.154E-04 0.863E+02   0.823E-05 -.329E-05 -.785E+01   -.795E-07 0.499E-07 -.823E-04
   0.639E-05 -.160E-03 -.954E+02   0.615E-05 0.173E-03 0.103E+03   -.127E-04 -.112E-04 -.786E+01   -.158E-06 0.270E-06 -.442E-04
   -.488E-05 0.107E-03 -.732E+02   0.101E-05 -.114E-03 0.811E+02   0.265E-05 0.815E-05 -.786E+01   0.605E-09 0.280E-07 0.165E-04
   -.511E-04 -.654E-04 -.761E+02   0.652E-04 0.644E-04 0.840E+02   -.133E-04 0.640E-06 -.785E+01   -.784E-07 -.685E-07 0.365E-04
   0.359E-04 -.278E-04 -.660E+02   -.255E-04 0.284E-04 0.739E+02   -.101E-04 -.103E-05 -.787E+01   0.773E-07 -.758E-07 -.172E-03
 -----------------------------------------------------------------------------------------------
   -.484E-03 0.518E-03 -.123E+03   -.602E-12 -.485E-12 0.284E-13   0.459E-03 -.491E-03 0.123E+03   -.747E-06 -.975E-05 -.738E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84055      0.68313      0.42351        -0.003000      0.004644     -0.001987
      2.83248      0.66060      7.35431        -0.014496     -0.012546      0.005399
      2.91199      0.71809     14.23010        -0.002060      0.002764     -0.002059
      1.86246      7.53200      6.38421        -0.002809     -0.007990     -0.009956
      2.09786      7.59492     13.26913        -0.001284      0.011641      0.002351
      1.88126      7.55207     20.19835         0.007955     -0.006627      0.008763
      7.54029      2.11842      0.42352        -0.002517     -0.004956     -0.002033
      7.56383      2.12270      7.35431         0.018085     -0.006246      0.005395
      7.47428      2.16281     14.23010        -0.001375     -0.003124     -0.001988
     -2.67806      6.11934      6.38421         0.008328      0.001552     -0.009945
     -2.85025      6.29175     13.26913        -0.009448     -0.006942      0.002359
     -2.70484      6.12559     20.19835         0.001754      0.010235      0.008818
      3.94741      5.47086      0.42351         0.005537      0.000284     -0.002025
      3.93193      5.48912      7.35431        -0.003637      0.018787      0.005439
      3.94196      5.39151     14.23010         0.003393      0.000380     -0.001999
      0.81560      2.89347      6.38421        -0.005520      0.006419     -0.009940
      0.75239      2.65814     13.26913         0.010752     -0.004696      0.002334
      0.82358      2.86716     20.19835        -0.009698     -0.003567      0.008739
      1.94585      7.59732      3.88435         0.011122     -0.006243     -0.018054
      2.13871      7.62953     10.80808        -0.005054     -0.002031     -0.014995
      1.93044      7.58055     17.69615         0.001242     -0.007624      0.005930
      2.90541      0.72696      2.92569        -0.003851      0.007308      0.001229
      2.96682      0.75317      9.85803        -0.000876      0.003957      0.008448
      2.90765      0.70145     16.73631        -0.015434     -0.006410      0.000322
     -2.77633      6.15891      3.88435        -0.000160      0.012744     -0.018052
     -2.90065      6.30983     10.80808         0.004280     -0.003357     -0.015027
     -2.75410      6.15395     17.69615         0.005975      0.004852      0.006006
      7.46989      2.15268      2.92569        -0.004401     -0.006985      0.001213
      7.41648      2.19275      9.85803        -0.003012     -0.002622      0.008324
      7.49086      2.16738     16.73631         0.013279     -0.010187      0.000372
      0.83047      2.78859      3.88435        -0.010978     -0.006523     -0.018070
      0.76193      2.60546     10.80808         0.000801      0.005408     -0.014967
      0.82364      2.81032     17.69615        -0.007214      0.002746      0.005947
      3.95293      5.39278      2.92569         0.008244     -0.000329      0.001196
      3.94494      5.32649      9.85803         0.003840     -0.001263      0.008422
      3.92972      5.40359     16.73631         0.002167      0.016579      0.000341
     -0.84658      4.02724      1.67190        -0.004175     -0.001137     -0.002596
     -0.84860      4.03544      8.61688        -0.005599      0.017498     -0.006740
     -0.85218      4.04110     15.45942        -0.003029      0.023208      0.006544
      5.62099      4.24944      5.13975         0.000003      0.004832     -0.014199
      5.58130      4.30592     12.04038         0.007558      0.007424     -0.001370
      5.62067      4.24866     18.94107         0.000050     -0.000466      0.009264
      1.71168      5.52563      1.67189         0.003070     -0.003064     -0.002613
      1.70558      5.51976      8.61688        -0.012343     -0.013576     -0.006710
      1.70247      5.51385     15.45942        -0.018557     -0.014226      0.006546
      3.06154      2.74321      5.13974        -0.004246     -0.002396     -0.014197
      3.03247      2.68058     12.04038        -0.010189      0.002830     -0.001362
      3.06238      2.74332     18.94107         0.000316      0.000312      0.009248
     -0.86511      6.99195      1.67189         0.001110      0.004195     -0.002593
     -0.85698      6.98960      8.61688         0.017919     -0.003926     -0.006725
     -0.85031      6.98987     15.45942         0.021611     -0.008945      0.006533
      5.64571      1.27976      5.13975         0.004194     -0.002481     -0.014204
      5.71448      1.28590     12.04038         0.002623     -0.010205     -0.001367
      5.64520      1.28044     18.94107        -0.000413      0.000110      0.009244
      5.02679      1.03049      1.62921         0.001047      0.000385      0.002911
      5.04787      1.02244      8.51818        -0.007739      0.013394     -0.000613
      5.05983      1.02244     15.47841        -0.003692      0.008411     -0.003161
     -0.25074      7.24363      5.07917         0.003982     -0.004091      0.002130
     -0.06662      7.22541     12.00942        -0.001794     -0.007424      0.004933
     -0.24830      7.24206     18.91009         0.001871     -0.000162      0.000604
      6.14633      3.83807      1.62920        -0.000823      0.000689      0.002898
      6.14276      3.86036      8.51818        -0.007842     -0.013333     -0.000633
      6.13678      3.87071     15.47841        -0.005435     -0.007408     -0.003154
     -1.37172      4.43345      5.07917         0.001517      0.005506      0.002136
     -1.44800      4.60202     12.00942         0.007359      0.002161      0.004940
     -1.37158      4.43635     18.91009        -0.000874      0.001740      0.000624
      3.15513      3.40383      1.62921        -0.000193     -0.001096      0.002898
      3.13761      3.38960      8.51818         0.015484     -0.000030     -0.000608
      3.13164      3.37925     15.47841         0.009121     -0.001029     -0.003165
      1.62245      4.86774      5.07917        -0.005535     -0.001446      0.002131
      1.51461      4.71740     12.00942        -0.005536      0.005380      0.004941
      1.61987      4.86642     18.91009        -0.001066     -0.001556      0.000600
      0.00000     -0.00000      1.89753         0.000001      0.000001      0.001827
     -4.77607      8.27241     15.81392        -0.000006      0.000003      0.002254
     -0.00000      0.00000      5.36718        -0.000000      0.000002      0.028464
      0.00000     -0.00000      8.75831         0.000007     -0.000001      0.018620
     -0.00000      0.00000     19.16469         0.000001     -0.000003     -0.026010
      1.19615      2.07118      1.65222        -0.001531      0.002352     -0.002135
      1.19160      2.05826      8.50928        -0.002643     -0.002815      0.006469
      1.19041      2.02863     15.52925         0.002201     -0.002648     -0.007838
      3.58140      6.20087      5.08844         0.002557     -0.002234      0.005562
      3.48389      5.90765     12.03618        -0.007697      0.007247      0.001257
      3.57676      6.19796     18.95279        -0.000308     -0.006845     -0.006748
      7.16039      0.00030      1.65222        -0.001272     -0.002510     -0.002134
      7.17385      0.00282      8.50928         0.003751     -0.000854      0.006465
      7.20011      0.01661     15.52926         0.001184      0.003231     -0.007845
      2.39134      0.00115      5.08844         0.000654      0.003328      0.005560
      2.69403      0.06332     12.03618        -0.002419     -0.010298      0.001260
      2.39618     -0.00141     18.95279         0.006088      0.003159     -0.006748
     -3.58046      6.20093      1.65222         0.002810      0.000151     -0.002124
     -3.58937      6.21132      8.50928        -0.001132      0.003692      0.006463
     -3.61444      6.22717     15.52926        -0.003383     -0.000587     -0.007839
     -1.19667      2.07039      5.08844        -0.003215     -0.001101      0.005561
     -1.40185      2.30144     12.03618         0.010119      0.003049      0.001246
     -1.19687      2.07586     18.95279        -0.005779      0.003691     -0.006744
     -0.00000      5.51494      6.81756         0.000002      0.000002     -0.004987
     -0.00000      5.51494     13.80338         0.000001     -0.000001     -0.002397
     -0.00000      5.51494     20.67843         0.000002     -0.000003      0.006509
      4.77608      2.75747      6.79149        -0.000002     -0.000011     -0.004794
      4.77608      2.75747     13.79777         0.000009      0.000001      0.002387
      4.77608      2.75747     20.65899        -0.000000     -0.000006     -0.014453
      4.77608      2.75747      3.37924         0.000000      0.000002      0.005133
      4.77608      2.75747     10.24730         0.000011     -0.000007     -0.005246
      4.77608      2.75747     17.25175        -0.000002     -0.000007      0.008604
      0.00000      5.51494      3.35727        -0.000002     -0.000001     -0.005339
      0.00000      5.51494     10.24920        -0.000001     -0.000004      0.015771
     -0.00000      5.51494     17.21789        -0.000015     -0.000000     -0.004361
      3.67285      0.25124      1.66268         0.008102     -0.020590     -0.002024
      3.69166      0.25020      8.57587         0.010154     -0.010223     -0.024903
      3.70288      0.25102     15.48895         0.013623     -0.010205      0.017109
      1.10430      8.01993      5.11671        -0.013970      0.016525      0.006597
      1.27623      8.04168     12.03179         0.009694     -0.017450      0.012159
      1.10603      8.02068     18.94035        -0.008540      0.013156      0.003493
      7.49816      3.05516      1.66267         0.013730      0.017373     -0.001943
      7.48965      3.07197      8.57587         0.003976      0.013660     -0.024736
      7.48333      3.08128     15.48895         0.001963      0.016887      0.016970
     -2.72155      5.21880      5.11671        -0.007240     -0.020313      0.006577
     -2.82633      5.35682     12.03179         0.010201      0.017070      0.012177
     -2.72306      5.21992     18.94035        -0.006971     -0.013961      0.003322
      3.15723      4.96600      1.66267        -0.021885      0.003276     -0.001919
      3.14693      4.95023      8.57587        -0.013893     -0.003526     -0.024928
      3.14203      4.94011     15.48895        -0.015616     -0.006661      0.017026
      1.61724      3.30609      5.11671         0.021318      0.003892      0.006591
      1.55010      3.14633     12.03180        -0.019946      0.000192      0.012129
      1.61702      3.30422     18.94035         0.015624      0.000817      0.003498
     -0.00000      0.00000      6.34568        -0.000002     -0.000002     -0.024836
      0.00000     -0.00000      9.73408        -0.000000      0.000002     -0.006451
     -0.00000      0.00000     20.14338        -0.000001      0.000000      0.009452
     -4.77608      8.27241      2.87596         0.000001     -0.000001     -0.003513
     -4.77607      8.27241     16.79313         0.000001     -0.000001      0.027113
 -----------------------------------------------------------------------------------
    total drift:                               -0.000025      0.000016      0.008471


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.84859525 eV

  energy  without entropy=     -926.84859525  energy(sigma->0) =     -926.84859525
 
 d Force = 0.1879064E-04[ 0.220E-05, 0.354E-04]  d Energy = 0.1635653E-04 0.243E-05
 d Force = 0.7877003E+00[ 0.788E+00, 0.788E+00]  d Ewald  = 0.7877004E+00-0.104E-06


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60889.52 KBytes
  max/ min on nodes  :       5698.55       4748.56

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    7.11: real time    7.15


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4140
 total energy-change (2. order) : 0.2745946E-07  (-0.2817862E-01)
 number of electron     855.9999962 magnetization 
 augmentation part      122.1741423 magnetization 

 Broyden mixing:
  rms(total) = 0.13803E-01    rms(broyden)= 0.13738E-01
  rms(prec ) = 0.13989E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48552.15260715
  -Hartree energ DENC   =    -17770.75872068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21598270
  PAW double counting   =    101207.40932903  -101201.54931694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.93751647
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84859595 eV

  energy without entropy =     -926.84859595  energy(sigma->0) =     -926.84859595


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




----------------------------------------- Iteration   36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.6401753E-03  (-0.7508655E-03)
 number of electron     855.9999962 magnetization 
 augmentation part      122.1733702 magnetization 

 Broyden mixing:
  rms(total) = 0.52914E-02    rms(broyden)= 0.52695E-02
  rms(prec ) = 0.55511E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9946
  0.9946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48552.15260715
  -Hartree energ DENC   =    -17771.11457680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23941159
  PAW double counting   =    101236.55722040  -101230.69736314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.60557457
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84923612 eV

  energy without entropy =     -926.84923612  energy(sigma->0) =     -926.84923612


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




----------------------------------------- Iteration   36(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.83: real time    0.83
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.24: real time    1.24

 eigenvalue-minimisations  :  4787
 total energy-change (2. order) : 0.6650119E-04  (-0.2324466E-04)
 number of electron     855.9999962 magnetization 
 augmentation part      122.1738064 magnetization 

 Broyden mixing:
  rms(total) = 0.32238E-02    rms(broyden)= 0.32211E-02
  rms(prec ) = 0.33911E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6316
  1.0211  2.2421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48552.15260715
  -Hartree energ DENC   =    -17771.16171196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24031306
  PAW double counting   =    101242.26601769  -101236.41100654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.55442827
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84916962 eV

  energy without entropy =     -926.84916962  energy(sigma->0) =     -926.84916962


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




----------------------------------------- Iteration   36(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.12: real time    1.13

 eigenvalue-minimisations  :  4127
 total energy-change (2. order) : 0.8299845E-05  (-0.1775950E-04)
 number of electron     855.9999962 magnetization 
 augmentation part      122.1747828 magnetization 

 Broyden mixing:
  rms(total) = 0.11574E-02    rms(broyden)= 0.11556E-02
  rms(prec ) = 0.12277E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3786
  2.1298  1.0030  1.0030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48552.15260715
  -Hartree energ DENC   =    -17771.20213244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24006550
  PAW double counting   =    101250.35968494  -101244.51295462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.50547110
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84916132 eV

  energy without entropy =     -926.84916132  energy(sigma->0) =     -926.84916132


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




----------------------------------------- Iteration   36(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.26: real time    1.26

 eigenvalue-minimisations  :  4796
 total energy-change (2. order) : 0.5318303E-05  (-0.1208259E-05)
 number of electron     855.9999962 magnetization 
 augmentation part      122.1746333 magnetization 

 Broyden mixing:
  rms(total) = 0.49870E-03    rms(broyden)= 0.49846E-03
  rms(prec ) = 0.52424E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4028
  2.3134  1.2101  1.2101  0.8778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48552.15260715
  -Hartree energ DENC   =    -17771.22164812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24182596
  PAW double counting   =    101251.44797226  -101245.60229700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.48665551
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84915600 eV

  energy without entropy =     -926.84915600  energy(sigma->0) =     -926.84915600


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




----------------------------------------- Iteration   36(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  3854
 total energy-change (2. order) : 0.4986941E-06  (-0.4871526E-06)
 number of electron     855.9999962 magnetization 
 augmentation part      122.1746333 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48552.15260715
  -Hartree energ DENC   =    -17771.22722803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24243119
  PAW double counting   =    101253.09870625  -101247.25454556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.48016575
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84915550 eV

  energy without entropy =     -926.84915550  energy(sigma->0) =     -926.84915550


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




 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 -71.2803       2 -71.5713       3 -71.6630       4 -71.3890       5 -71.9034
       6 -71.2938       7 -71.2803       8 -71.5713       9 -71.6630      10 -71.3890
      11 -71.9034      12 -71.2938      13 -71.2803      14 -71.5713      15 -71.6630
      16 -71.3890      17 -71.9034      18 -71.2938      19 -71.3415      20 -71.9305
      21 -71.3749      22 -71.2575      23 -71.6639      24 -71.5074      25 -71.3415
      26 -71.9305      27 -71.3749      28 -71.2575      29 -71.6639      30 -71.5074
      31 -71.3415      32 -71.9305      33 -71.3749      34 -71.2575      35 -71.6639
      36 -71.5074      37 -71.4983      38 -71.8521      39 -71.8223      40 -71.5958
      41 -72.1772      42 -71.5718      43 -71.4983      44 -71.8521      45 -71.8223
      46 -71.5958      47 -72.1772      48 -71.5718      49 -71.4983      50 -71.8521
      51 -71.8223      52 -71.5958      53 -72.1772      54 -71.5718      55 -71.4742
      56 -71.8090      57 -71.7716      58 -71.5654      59 -72.2860      60 -71.5437
      61 -71.4742      62 -71.8090      63 -71.7716      64 -71.5654      65 -72.2860
      66 -71.5437      67 -71.4742      68 -71.8090      69 -71.7716      70 -71.5654
      71 -72.2860      72 -71.5437      73 -70.9508      74 -71.1731      75 -71.0493
      76 -71.4132      77 -71.0196      78 -44.3610      79 -44.6639      80 -44.5940
      81 -44.4628      82 -45.3029      83 -44.4308      84 -44.3610      85 -44.6639
      86 -44.5940      87 -44.4628      88 -45.3029      89 -44.4308      90 -44.3610
      91 -44.6639      92 -44.5940      93 -44.4628      94 -45.3029      95 -44.4308
      96 -44.9017      97 -45.2257      98 -44.7021      99 -44.7630     100 -45.1204
     101 -44.6268     102 -44.7292     103 -45.2000     104 -44.8255     105 -44.6162
     106 -45.1491     107 -44.7854     108 -86.3126     109 -86.6523     110 -86.6164
     111 -86.4078     112 -87.0035     113 -86.3811     114 -86.3126     115 -86.6523
     116 -86.6164     117 -86.4078     118 -87.0035     119 -86.3812     120 -86.3126
     121 -86.6523     122 -86.6164     123 -86.4078     124 -87.0035     125 -86.3812
     126 -35.7858     127 -36.2601     128 -35.7243     129 -35.6772     130 -35.8283
 
 
 
 E-fermi :   2.2641     XC(G=0):  -9.9335     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4354      2.00000
      2     -36.4347      2.00000
      3     -36.4347      2.00000
      4     -36.3441      2.00000
      5     -36.3077      2.00000
      6     -36.2748      2.00000
      7     -36.2352      2.00000
      8     -36.0090      2.00000
      9     -35.9393      2.00000
     10     -35.9027      2.00000
     11     -35.8879      2.00000
     12     -35.8372      2.00000
     13     -35.8127      2.00000
     14     -35.7933      2.00000
     15     -35.7903      2.00000
     16     -35.7903      2.00000
     17     -35.7447      2.00000
     18     -35.7359      2.00000
     19     -35.7239      2.00000
     20     -35.7204      2.00000
     21     -35.7204      2.00000
     22     -35.5879      2.00000
     23     -35.5852      2.00000
     24     -35.5852      2.00000
     25     -35.5568      2.00000
     26     -35.5541      2.00000
     27     -35.5541      2.00000
     28     -35.4866      2.00000
     29     -35.4839      2.00000
     30     -35.4839      2.00000
     31     -18.6716      2.00000
     32     -18.6716      2.00000
     33     -18.6570      2.00000
     34     -18.4132      2.00000
     35     -18.3639      2.00000
     36     -18.3639      2.00000
     37     -18.3605      2.00000
     38     -18.2933      2.00000
     39     -18.2933      2.00000
     40     -18.1411      2.00000
     41     -18.1141      2.00000
     42     -18.0856      2.00000
     43     -18.0856      2.00000
     44     -18.0549      2.00000
     45     -18.0549      2.00000
     46     -18.0103      2.00000
     47     -17.9289      2.00000
     48     -17.9289      2.00000
     49     -17.8008      2.00000
     50     -17.7384      2.00000
     51     -17.7305      2.00000
     52     -17.7305      2.00000
     53     -17.5980      2.00000
     54     -17.5757      2.00000
     55     -17.5422      2.00000
     56     -17.5314      2.00000
     57     -17.5314      2.00000
     58     -17.4891      2.00000
     59     -17.4891      2.00000
     60     -17.4379      2.00000
     61     -17.4379      2.00000
     62     -17.3923      2.00000
     63     -17.3923      2.00000
     64     -17.3451      2.00000
     65     -17.2862      2.00000
     66     -17.2862      2.00000
     67     -17.2853      2.00000
     68     -17.2459      2.00000
     69     -17.2459      2.00000
     70     -17.2403      2.00000
     71     -17.2294      2.00000
     72     -17.1995      2.00000
     73     -17.1466      2.00000
     74     -17.1230      2.00000
     75     -17.1204      2.00000
     76     -17.1204      2.00000
     77     -17.0935      2.00000
     78     -17.0915      2.00000
     79     -17.0915      2.00000
     80     -17.0527      2.00000
     81     -17.0471      2.00000
     82     -17.0471      2.00000
     83     -17.0195      2.00000
     84     -17.0195      2.00000
     85     -17.0015      2.00000
     86     -17.0015      2.00000
     87     -16.9918      2.00000
     88     -16.9833      2.00000
     89     -16.9833      2.00000
     90     -16.9530      2.00000
     91     -16.9372      2.00000
     92     -16.9372      2.00000
     93     -16.9320      2.00000
     94     -16.9228      2.00000
     95     -16.9005      2.00000
     96     -16.9005      2.00000
     97     -16.8876      2.00000
     98     -16.8876      2.00000
     99     -16.8710      2.00000
    100     -16.8630      2.00000
    101     -16.8594      2.00000
    102     -16.8594      2.00000
    103     -16.8282      2.00000
    104     -16.8282      2.00000
    105     -16.8128      2.00000
    106     -16.8103      2.00000
    107     -16.8103      2.00000
    108     -16.7910      2.00000
    109     -16.7763      2.00000
    110     -16.7627      2.00000
    111     -16.7627      2.00000
    112     -16.7413      2.00000
    113     -16.7301      2.00000
    114     -16.7301      2.00000
    115     -16.7273      2.00000
    116     -16.7163      2.00000
    117     -16.7163      2.00000
    118     -16.7060      2.00000
    119     -16.7060      2.00000
    120     -16.6810      2.00000
    121     -16.6810      2.00000
    122     -16.6477      2.00000
    123     -16.6477      2.00000
    124     -16.6237      2.00000
    125     -16.6186      2.00000
    126     -16.6076      2.00000
    127     -16.6076      2.00000
    128     -16.5923      2.00000
    129     -16.5923      2.00000
    130     -16.5889      2.00000
    131     -16.5129      2.00000
    132     -16.5129      2.00000
    133     -16.4941      2.00000
    134     -16.4745      2.00000
    135     -16.4745      2.00000
    136     -16.4498      2.00000
    137     -16.3948      2.00000
    138     -16.3948      2.00000
    139     -15.8220      2.00000
    140     -15.8220      2.00000
    141     -15.8005      2.00000
    142     -15.7081      2.00000
    143     -15.7081      2.00000
    144     -15.6824      2.00000
    145     -15.5028      2.00000
    146     -15.5028      2.00000
    147     -15.4995      2.00000
    148     -15.4605      2.00000
    149     -15.4396      2.00000
    150     -15.4396      2.00000
    151     -15.4219      2.00000
    152     -15.4158      2.00000
    153     -15.4158      2.00000
    154     -15.3385      2.00000
    155     -15.3289      2.00000
    156     -15.3289      2.00000
    157     -15.2795      2.00000
    158     -15.2654      2.00000
    159     -15.2654      2.00000
    160     -15.2374      2.00000
    161     -15.2324      2.00000
    162     -15.2324      2.00000
    163     -15.2301      2.00000
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    165     -15.2043      2.00000
    166     -15.1849      2.00000
    167     -15.1821      2.00000
    168     -15.1821      2.00000
    169     -15.1388      2.00000
    170     -15.1388      2.00000
    171     -15.1192      2.00000
    172     -15.1056      2.00000
    173     -15.1056      2.00000
    174     -15.0785      2.00000
    175     -15.0211      2.00000
    176     -15.0179      2.00000
    177     -15.0179      2.00000
    178     -14.9956      2.00000
    179     -14.9956      2.00000
    180     -14.9883      2.00000
    181     -14.9763      2.00000
    182     -14.9763      2.00000
    183     -14.9743      2.00000
    184     -14.9396      2.00000
    185     -14.9012      2.00000
    186     -14.8965      2.00000
    187     -14.8965      2.00000
    188     -14.8804      2.00000
    189     -14.8804      2.00000
    190     -14.8660      2.00000
    191     -14.8044      2.00000
    192     -14.8044      2.00000
    193     -14.7916      2.00000
    194     -14.7187      2.00000
    195     -14.6236      2.00000
    196     -14.5828      2.00000
    197     -14.5001      2.00000
    198      -5.5974      2.00000
    199      -5.3342      2.00000
    200      -5.3342      2.00000
    201      -5.2074      2.00000
    202      -5.1638      2.00000
    203      -5.0111      2.00000
    204      -5.0111      2.00000
    205      -4.9872      2.00000
    206      -4.9592      2.00000
    207      -4.9592      2.00000
    208      -4.8575      2.00000
    209      -4.7761      2.00000
    210      -4.7761      2.00000
    211      -4.7150      2.00000
    212      -4.7150      2.00000
    213      -4.6880      2.00000
    214      -4.6332      2.00000
    215      -4.6332      2.00000
    216      -3.3991      2.00000
    217      -3.3991      2.00000
    218      -3.3930      2.00000
    219      -3.2846      2.00000
    220      -3.1349      2.00000
    221      -3.1349      2.00000
    222      -3.1272      2.00000
    223      -3.1140      2.00000
    224      -3.1140      2.00000
    225      -3.0803      2.00000
    226      -3.0206      2.00000
    227      -2.9825      2.00000
    228      -2.9825      2.00000
    229      -2.9795      2.00000
    230      -2.9715      2.00000
    231      -2.9715      2.00000
    232      -2.8829      2.00000
    233      -2.8754      2.00000
    234      -2.8754      2.00000
    235      -2.8590      2.00000
    236      -2.8329      2.00000
    237      -2.8329      2.00000
    238      -2.7946      2.00000
    239      -2.7946      2.00000
    240      -2.7773      2.00000
    241      -2.7599      2.00000
    242      -2.7020      2.00000
    243      -2.7020      2.00000
    244      -2.6971      2.00000
    245      -2.6863      2.00000
    246      -2.6598      2.00000
    247      -2.6598      2.00000
    248      -2.6550      2.00000
    249      -2.6034      2.00000
    250      -2.6034      2.00000
    251      -2.5846      2.00000
    252      -2.5695      2.00000
    253      -2.5695      2.00000
    254      -2.5192      2.00000
    255      -2.5115      2.00000
    256      -2.4833      2.00000
    257      -2.4833      2.00000
    258      -2.4275      2.00000
    259      -2.3977      2.00000
    260      -2.3976      2.00000
    261      -2.3855      2.00000
    262      -2.3855      2.00000
    263      -2.3784      2.00000
    264      -2.3457      2.00000
    265      -2.3320      2.00000
    266      -2.3320      2.00000
    267      -2.2418      2.00000
    268      -2.2362      2.00000
    269      -2.2362      2.00000
    270      -2.2108      2.00000
    271      -2.2108      2.00000
    272      -2.1396      2.00000
    273      -1.9498      2.00000
    274      -1.6642      2.00000
    275      -1.4418      2.00000
    276      -1.3235      2.00000
    277      -1.2267      2.00000
    278      -1.2267      2.00000
    279      -1.0950      2.00000
    280      -1.0570      2.00000
    281      -0.9988      2.00000
    282      -0.9418      2.00000
    283      -0.9418      2.00000
    284      -0.9029      2.00000
    285      -0.8848      2.00000
    286      -0.8668      2.00000
    287      -0.8176      2.00000
    288      -0.8176      2.00000
    289      -0.7906      2.00000
    290      -0.7906      2.00000
    291      -0.7743      2.00000
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    465       9.0288      0.00000
    466       9.0457      0.00000
    467       9.0681      0.00000
    468       9.0947      0.00000
    469       9.1115      0.00000
    470       9.1192      0.00000
    471       9.1346      0.00000
    472       9.1532      0.00000
    473       9.1669      0.00000
    474       9.1785      0.00000
    475       9.2014      0.00000
    476       9.2258      0.00000
    477       9.2277      0.00000
    478       9.2425      0.00000
    479       9.2592      0.00000
    480       9.2875      0.00000
    481       9.2940      0.00000
    482       9.3064      0.00000
    483       9.3143      0.00000
    484       9.3288      0.00000
    485       9.3539      0.00000
    486       9.3580      0.00000
    487       9.3748      0.00000
    488       9.3841      0.00000
    489       9.4086      0.00000
    490       9.4189      0.00000
    491       9.4341      0.00000
    492       9.4447      0.00000
    493       9.4696      0.00000
    494       9.4913      0.00000
    495       9.5029      0.00000
    496       9.5100      0.00000
    497       9.5176      0.00000
    498       9.5328      0.00000
    499       9.5382      0.00000
    500       9.5603      0.00000
    501       9.5678      0.00000
    502       9.5747      0.00000
    503       9.5860      0.00000
    504       9.6107      0.00000
    505       9.6192      0.00000
    506       9.6294      0.00000
    507       9.6476      0.00000
    508       9.6524      0.00000
    509       9.6629      0.00000
    510       9.6857      0.00000
    511       9.6880      0.00000
    512       9.7111      0.00000
    513       9.7171      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4351      2.00000
      2     -36.4349      2.00000
      3     -36.4347      2.00000
      4     -36.3441      2.00000
      5     -36.3077      2.00000
      6     -36.2748      2.00000
      7     -36.2352      2.00000
      8     -36.0090      2.00000
      9     -35.9393      2.00000
     10     -35.9027      2.00000
     11     -35.8879      2.00000
     12     -35.8372      2.00000
     13     -35.8127      2.00000
     14     -35.7934      2.00000
     15     -35.7903      2.00000
     16     -35.7903      2.00000
     17     -35.7447      2.00000
     18     -35.7359      2.00000
     19     -35.7239      2.00000
     20     -35.7204      2.00000
     21     -35.7204      2.00000
     22     -35.5879      2.00000
     23     -35.5852      2.00000
     24     -35.5852      2.00000
     25     -35.5569      2.00000
     26     -35.5541      2.00000
     27     -35.5541      2.00000
     28     -35.4866      2.00000
     29     -35.4839      2.00000
     30     -35.4839      2.00000
     31     -18.7298      2.00000
     32     -18.6571      2.00000
     33     -18.5974      2.00000
     34     -18.4331      2.00000
     35     -18.3867      2.00000
     36     -18.3704      2.00000
     37     -18.3319      2.00000
     38     -18.3061      2.00000
     39     -18.2674      2.00000
     40     -18.1637      2.00000
     41     -18.1368      2.00000
     42     -18.0900      2.00000
     43     -18.0759      2.00000
     44     -18.0534      2.00000
     45     -18.0431      2.00000
     46     -18.0192      2.00000
     47     -17.9571      2.00000
     48     -17.8966      2.00000
     49     -17.7986      2.00000
     50     -17.7821      2.00000
     51     -17.7169      2.00000
     52     -17.6201      2.00000
     53     -17.5841      2.00000
     54     -17.5746      2.00000
     55     -17.5725      2.00000
     56     -17.5291      2.00000
     57     -17.5108      2.00000
     58     -17.4750      2.00000
     59     -17.4643      2.00000
     60     -17.4514      2.00000
     61     -17.4452      2.00000
     62     -17.4431      2.00000
     63     -17.3957      2.00000
     64     -17.3074      2.00000
     65     -17.2969      2.00000
     66     -17.2861      2.00000
     67     -17.2734      2.00000
     68     -17.2629      2.00000
     69     -17.2535      2.00000
     70     -17.2233      2.00000
     71     -17.2213      2.00000
     72     -17.1921      2.00000
     73     -17.1795      2.00000
     74     -17.1513      2.00000
     75     -17.1405      2.00000
     76     -17.1170      2.00000
     77     -17.0854      2.00000
     78     -17.0803      2.00000
     79     -17.0747      2.00000
     80     -17.0612      2.00000
     81     -17.0479      2.00000
     82     -17.0386      2.00000
     83     -17.0312      2.00000
     84     -17.0224      2.00000
     85     -17.0161      2.00000
     86     -17.0004      2.00000
     87     -16.9952      2.00000
     88     -16.9891      2.00000
     89     -16.9690      2.00000
     90     -16.9619      2.00000
     91     -16.9575      2.00000
     92     -16.9394      2.00000
     93     -16.9336      2.00000
     94     -16.9297      2.00000
     95     -16.9106      2.00000
     96     -16.8971      2.00000
     97     -16.8870      2.00000
     98     -16.8868      2.00000
     99     -16.8671      2.00000
    100     -16.8574      2.00000
    101     -16.8482      2.00000
    102     -16.8383      2.00000
    103     -16.8367      2.00000
    104     -16.8230      2.00000
    105     -16.8172      2.00000
    106     -16.8075      2.00000
    107     -16.8004      2.00000
    108     -16.7942      2.00000
    109     -16.7843      2.00000
    110     -16.7786      2.00000
    111     -16.7648      2.00000
    112     -16.7562      2.00000
    113     -16.7457      2.00000
    114     -16.7396      2.00000
    115     -16.7319      2.00000
    116     -16.7206      2.00000
    117     -16.7128      2.00000
    118     -16.6982      2.00000
    119     -16.6842      2.00000
    120     -16.6702      2.00000
    121     -16.6655      2.00000
    122     -16.6482      2.00000
    123     -16.6354      2.00000
    124     -16.6303      2.00000
    125     -16.6213      2.00000
    126     -16.6167      2.00000
    127     -16.6028      2.00000
    128     -16.5936      2.00000
    129     -16.5913      2.00000
    130     -16.5794      2.00000
    131     -16.5364      2.00000
    132     -16.5167      2.00000
    133     -16.4860      2.00000
    134     -16.4792      2.00000
    135     -16.4517      2.00000
    136     -16.4444      2.00000
    137     -16.4161      2.00000
    138     -16.3886      2.00000
    139     -15.8377      2.00000
    140     -15.8195      2.00000
    141     -15.7671      2.00000
    142     -15.7171      2.00000
    143     -15.6877      2.00000
    144     -15.6631      2.00000
    145     -15.5399      2.00000
    146     -15.5187      2.00000
    147     -15.5037      2.00000
    148     -15.4679      2.00000
    149     -15.4432      2.00000
    150     -15.4347      2.00000
    151     -15.4188      2.00000
    152     -15.4079      2.00000
    153     -15.3904      2.00000
    154     -15.3600      2.00000
    155     -15.3531      2.00000
    156     -15.3267      2.00000
    157     -15.2899      2.00000
    158     -15.2629      2.00000
    159     -15.2582      2.00000
    160     -15.2475      2.00000
    161     -15.2398      2.00000
    162     -15.2377      2.00000
    163     -15.2273      2.00000
    164     -15.2213      2.00000
    165     -15.2074      2.00000
    166     -15.2015      2.00000
    167     -15.1845      2.00000
    168     -15.1529      2.00000
    169     -15.1460      2.00000
    170     -15.1271      2.00000
    171     -15.1201      2.00000
    172     -15.0961      2.00000
    173     -15.0895      2.00000
    174     -15.0764      2.00000
    175     -15.0529      2.00000
    176     -15.0420      2.00000
    177     -15.0297      2.00000
    178     -15.0201      2.00000
    179     -15.0038      2.00000
    180     -14.9815      2.00000
    181     -14.9653      2.00000
    182     -14.9578      2.00000
    183     -14.9389      2.00000
    184     -14.9304      2.00000
    185     -14.9164      2.00000
    186     -14.8981      2.00000
    187     -14.8966      2.00000
    188     -14.8847      2.00000
    189     -14.8703      2.00000
    190     -14.8376      2.00000
    191     -14.8139      2.00000
    192     -14.8029      2.00000
    193     -14.7759      2.00000
    194     -14.7066      2.00000
    195     -14.6126      2.00000
    196     -14.5731      2.00000
    197     -14.5036      2.00000
    198      -5.4955      2.00000
    199      -5.4052      2.00000
    200      -5.3485      2.00000
    201      -5.1416      2.00000
    202      -5.1140      2.00000
    203      -5.0363      2.00000
    204      -5.0160      2.00000
    205      -5.0029      2.00000
    206      -4.9741      2.00000
    207      -4.9253      2.00000
    208      -4.8417      2.00000
    209      -4.8319      2.00000
    210      -4.7909      2.00000
    211      -4.7422      2.00000
    212      -4.7189      2.00000
    213      -4.7037      2.00000
    214      -4.6462      2.00000
    215      -4.5792      2.00000
    216      -3.6408      2.00000
    217      -3.4568      2.00000
    218      -3.3601      2.00000
    219      -3.3037      2.00000
    220      -3.1929      2.00000
    221      -3.1783      2.00000
    222      -3.1650      2.00000
    223      -3.1394      2.00000
    224      -3.1250      2.00000
    225      -3.0717      2.00000
    226      -3.0458      2.00000
    227      -3.0258      2.00000
    228      -3.0201      2.00000
    229      -3.0072      2.00000
    230      -2.9861      2.00000
    231      -2.9616      2.00000
    232      -2.9495      2.00000
    233      -2.9164      2.00000
    234      -2.8910      2.00000
    235      -2.8437      2.00000
    236      -2.8246      2.00000
    237      -2.8076      2.00000
    238      -2.7838      2.00000
    239      -2.7794      2.00000
    240      -2.7676      2.00000
    241      -2.7530      2.00000
    242      -2.7315      2.00000
    243      -2.7306      2.00000
    244      -2.7184      2.00000
    245      -2.6896      2.00000
    246      -2.6617      2.00000
    247      -2.6384      2.00000
    248      -2.6328      2.00000
    249      -2.6251      2.00000
    250      -2.6068      2.00000
    251      -2.5907      2.00000
    252      -2.5554      2.00000
    253      -2.5371      2.00000
    254      -2.5243      2.00000
    255      -2.4858      2.00000
    256      -2.4662      2.00000
    257      -2.4421      2.00000
    258      -2.4300      2.00000
    259      -2.4139      2.00000
    260      -2.3818      2.00000
    261      -2.3752      2.00000
    262      -2.3677      2.00000
    263      -2.3232      2.00000
    264      -2.3066      2.00000
    265      -2.2631      2.00000
    266      -2.2486      2.00000
    267      -2.2304      2.00000
    268      -2.2182      2.00000
    269      -2.1849      2.00000
    270      -2.1598      2.00000
    271      -2.1273      2.00000
    272      -2.0704      2.00000
    273      -1.9527      2.00000
    274      -1.6565      2.00000
    275      -1.3267      2.00000
    276      -1.2612      2.00000
    277      -1.1834      2.00000
    278      -1.1291      2.00000
    279      -1.1227      2.00000
    280      -1.0555      2.00000
    281      -1.0063      2.00000
    282      -0.9553      2.00000
    283      -0.9093      2.00000
    284      -0.8961      2.00000
    285      -0.8458      2.00000
    286      -0.8358      2.00000
    287      -0.8104      2.00000
    288      -0.8040      2.00000
    289      -0.7998      2.00000
    290      -0.7755      2.00000
    291      -0.7655      2.00000
    292      -0.7348      2.00000
    293      -0.7235      2.00000
    294      -0.7053      2.00000
    295      -0.6879      2.00000
    296      -0.6741      2.00000
    297      -0.6549      2.00000
    298      -0.6275      2.00000
    299      -0.6026      2.00000
    300      -0.5912      2.00000
    301      -0.5826      2.00000
    302      -0.5474      2.00000
    303      -0.5385      2.00000
    304      -0.5228      2.00000
    305      -0.5013      2.00000
    306      -0.4810      2.00000
    307      -0.4390      2.00000
    308      -0.4300      2.00000
    309      -0.4242      2.00000
    310      -0.4157      2.00000
    311      -0.3913      2.00000
    312      -0.3776      2.00000
    313      -0.3656      2.00000
    314      -0.3549      2.00000
    315      -0.3432      2.00000
    316      -0.3310      2.00000
    317      -0.3148      2.00000
    318      -0.3003      2.00000
    319      -0.2887      2.00000
    320      -0.2784      2.00000
    321      -0.2636      2.00000
    322      -0.2507      2.00000
    323      -0.2384      2.00000
    324      -0.2240      2.00000
    325      -0.2045      2.00000
    326      -0.1933      2.00000
    327      -0.1769      2.00000
    328      -0.1682      2.00000
    329      -0.1664      2.00000
    330      -0.1284      2.00000
    331      -0.0990      2.00000
    332      -0.0606      2.00000
    333      -0.0421      2.00000
    334      -0.0379      2.00000
    335      -0.0317      2.00000
    336      -0.0116      2.00000
    337       0.0175      2.00000
    338       0.0254      2.00000
    339       0.0380      2.00000
    340       0.0728      2.00000
    341       0.1035      2.00000
    342       0.1246      2.00000
    343       0.1526      2.00000
    344       0.1650      2.00000
    345       0.1845      2.00000
    346       0.1952      2.00000
    347       0.2151      2.00000
    348       0.2298      2.00000
    349       0.2692      2.00000
    350       0.2934      2.00000
    351       0.3007      2.00000
    352       0.3384      2.00000
    353       0.3648      2.00000
    354       0.3811      2.00000
    355       0.4085      2.00000
    356       0.4326      2.00000
    357       0.4486      2.00000
    358       0.4828      2.00000
    359       0.5058      2.00000
    360       0.5152      2.00000
    361       0.6036      2.00000
    362       0.6129      2.00000
    363       0.6374      2.00000
    364       0.6592      2.00000
    365       0.6749      2.00000
    366       0.7321      2.00000
    367       0.7754      2.00000
    368       0.8375      2.00000
    369       0.8576      2.00000
    370       0.8750      2.00000
    371       0.8926      2.00000
    372       0.9455      2.00000
    373       0.9541      2.00000
    374       0.9666      2.00000
    375       1.0072      2.00000
    376       1.0411      2.00000
    377       1.0626      2.00000
    378       1.0653      2.00000
    379       1.0802      2.00000
    380       1.1212      2.00000
    381       1.1371      2.00000
    382       1.1515      2.00000
    383       1.1873      2.00000
    384       1.1916      2.00000
    385       1.2075      2.00000
    386       1.2197      2.00000
    387       1.2253      2.00000
    388       1.2350      2.00000
    389       1.2486      2.00000
    390       1.2782      2.00000
    391       1.2845      2.00000
    392       1.2992      2.00000
    393       1.3247      2.00000
    394       1.3433      2.00000
    395       1.3517      2.00000
    396       1.3564      2.00000
    397       1.3732      2.00000
    398       1.3877      2.00000
    399       1.3977      2.00000
    400       1.4193      2.00000
    401       1.4292      2.00000
    402       1.4375      2.00000
    403       1.4574      2.00000
    404       1.4663      2.00000
    405       1.4739      2.00000
    406       1.4917      2.00000
    407       1.5158      2.00000
    408       1.5305      2.00000
    409       1.5537      2.00000
    410       1.5669      2.00000
    411       1.5773      2.00000
    412       1.5834      2.00000
    413       1.6015      2.00000
    414       1.6220      2.00000
    415       1.6500      2.00000
    416       1.6690      2.00000
    417       1.6818      2.00000
    418       1.6987      2.00000
    419       1.7181      2.00000
    420       1.7388      2.00000
    421       1.7564      2.00000
    422       1.7767      2.00000
    423       1.7928      2.00000
    424       1.8380      2.00000
    425       1.8881      2.00000
    426       1.9198      2.00000
    427       1.9503      2.00000
    428       1.9990      2.00000
    429       6.2965      0.00000
    430       7.7160      0.00000
    431       7.8642      0.00000
    432       7.9053      0.00000
    433       7.9159      0.00000
    434       8.0542      0.00000
    435       8.1576      0.00000
    436       8.2413      0.00000
    437       8.2754      0.00000
    438       8.3233      0.00000
    439       8.3874      0.00000
    440       8.4086      0.00000
    441       8.4932      0.00000
    442       8.5096      0.00000
    443       8.5219      0.00000
    444       8.5738      0.00000
    445       8.6106      0.00000
    446       8.6244      0.00000
    447       8.6453      0.00000
    448       8.6566      0.00000
    449       8.6783      0.00000
    450       8.6940      0.00000
    451       8.7342      0.00000
    452       8.7921      0.00000
    453       8.7961      0.00000
    454       8.8184      0.00000
    455       8.8423      0.00000
    456       8.8618      0.00000
    457       8.8758      0.00000
    458       8.8982      0.00000
    459       8.9088      0.00000
    460       8.9319      0.00000
    461       8.9430      0.00000
    462       8.9576      0.00000
    463       8.9888      0.00000
    464       9.0101      0.00000
    465       9.0288      0.00000
    466       9.0457      0.00000
    467       9.0681      0.00000
    468       9.0947      0.00000
    469       9.1115      0.00000
    470       9.1192      0.00000
    471       9.1346      0.00000
    472       9.1532      0.00000
    473       9.1669      0.00000
    474       9.1785      0.00000
    475       9.2014      0.00000
    476       9.2258      0.00000
    477       9.2277      0.00000
    478       9.2425      0.00000
    479       9.2592      0.00000
    480       9.2875      0.00000
    481       9.2940      0.00000
    482       9.3064      0.00000
    483       9.3143      0.00000
    484       9.3288      0.00000
    485       9.3539      0.00000
    486       9.3580      0.00000
    487       9.3748      0.00000
    488       9.3841      0.00000
    489       9.4086      0.00000
    490       9.4189      0.00000
    491       9.4341      0.00000
    492       9.4447      0.00000
    493       9.4696      0.00000
    494       9.4913      0.00000
    495       9.5029      0.00000
    496       9.5100      0.00000
    497       9.5176      0.00000
    498       9.5328      0.00000
    499       9.5382      0.00000
    500       9.5603      0.00000
    501       9.5678      0.00000
    502       9.5747      0.00000
    503       9.5860      0.00000
    504       9.6107      0.00000
    505       9.6192      0.00000
    506       9.6294      0.00000
    507       9.6476      0.00000
    508       9.6524      0.00000
    509       9.6629      0.00000
    510       9.6857      0.00000
    511       9.6880      0.00000
    512       9.7111      0.00000
    513       9.7172      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
 12.341 -15.028   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.028  18.321  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.520   0.026   0.020  10.242  -0.035  -0.027
 -0.065   0.083   0.026  -8.598  -0.053  -0.035  10.347   0.071
 -0.043   0.054   0.020  -0.053  -8.550  -0.027   0.071  10.283
 -0.029   0.037  10.242  -0.035  -0.027 -12.162   0.047   0.036
  0.082  -0.105  -0.035  10.347   0.071   0.047 -12.302  -0.095
  0.054  -0.069  -0.027   0.071  10.283   0.036  -0.095 -12.216
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.153  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16637.25392-16637.26403-15278.09199    -0.00184    -0.00106    -0.00095
  Hartree  5680.94119  5680.93349  6409.33508    -0.00089    -0.00074    -0.00031
  E(xc)   -4017.18202 -4017.18218 -4012.31987    -0.00012    -0.00000    -0.00000
  Local   -2173.99793 -2173.98267 -4201.30675     0.00009     0.00180     0.00129
  n-local -2152.61742 -2152.61690 -2169.06251     0.00137     0.00000    -0.00005
  augment  1156.37367  1156.37575  1158.78378     0.00085     0.00001    -0.00000
  Kinetic 14973.70329 14973.70189 14923.80384    -0.00056     0.00009    -0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.05334   -50.05485   -48.87861    -0.00110     0.00009    -0.00002
  in kB     -48.94581   -48.94728   -47.79707    -0.00108     0.00009    -0.00002
  external pressure =      -48.56 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 0.435E+01 0.107E+03   -.111E+03 0.511E+01 -.134E+03   0.175E+02 -.946E+01 0.267E+02   0.376E-03 0.116E-03 -.813E-03
   0.970E+02 0.105E+02 0.730E+02   -.115E+03 -.174E+01 -.101E+03   0.183E+02 -.874E+01 0.275E+02   -.113E-03 -.420E-03 0.143E-02
   0.131E+03 0.156E+02 0.127E+03   -.148E+03 -.520E+01 -.153E+03   0.172E+02 -.104E+02 0.256E+02   0.179E-03 0.115E-03 -.131E-03
   -.869E+02 0.286E+01 -.124E+03   0.103E+03 -.139E+02 0.151E+03   -.159E+02 0.110E+02 -.266E+02   0.331E-04 -.160E-03 0.949E-03
   -.152E+03 -.104E+02 -.749E+02   0.170E+03 0.565E+00 0.103E+03   -.180E+02 0.980E+01 -.278E+02   0.139E-03 0.425E-03 -.452E-03
   -.874E+02 -.172E+01 -.903E+02   0.104E+03 -.874E+01 0.118E+03   -.165E+02 0.105E+02 -.276E+02   -.365E-03 -.217E-03 -.142E-02
   -.506E+02 0.789E+02 0.107E+03   0.511E+02 -.988E+02 -.134E+03   -.551E+00 0.199E+02 0.267E+02   -.288E-03 0.268E-03 -.814E-03
   -.576E+02 0.788E+02 0.730E+02   0.592E+02 -.990E+02 -.101E+03   -.157E+01 0.202E+02 0.275E+02   0.420E-03 0.111E-03 0.143E-02
   -.790E+02 0.106E+03 0.127E+03   0.786E+02 -.126E+03 -.153E+03   0.449E+00 0.201E+02 0.256E+02   -.186E-03 0.965E-04 -.132E-03
   0.410E+02 -.767E+02 -.124E+03   -.394E+02 0.960E+02 0.151E+03   -.160E+01 -.193E+02 -.266E+02   0.123E-03 0.108E-03 0.949E-03
   0.848E+02 -.126E+03 -.749E+02   -.853E+02 0.147E+03 0.103E+03   0.489E+00 -.205E+02 -.278E+02   -.436E-03 -.915E-04 -.451E-03
   0.452E+02 -.749E+02 -.903E+02   -.444E+02 0.944E+02 0.118E+03   -.788E+00 -.196E+02 -.276E+02   0.371E-03 -.206E-03 -.141E-02
   -.431E+02 -.833E+02 0.107E+03   0.600E+02 0.937E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   -.888E-04 -.385E-03 -.813E-03
   -.394E+02 -.892E+02 0.730E+02   0.561E+02 0.101E+03 -.101E+03   -.167E+02 -.115E+02 0.275E+02   -.307E-03 0.308E-03 0.143E-02
   -.520E+02 -.121E+03 0.127E+03   0.696E+02 0.131E+03 -.153E+03   -.176E+02 -.966E+01 0.256E+02   0.914E-05 -.211E-03 -.133E-03
   0.459E+02 0.738E+02 -.124E+03   -.634E+02 -.821E+02 0.151E+03   0.175E+02 0.827E+01 -.266E+02   -.157E-03 0.516E-04 0.951E-03
   0.668E+02 0.136E+03 -.749E+02   -.843E+02 -.147E+03 0.103E+03   0.175E+02 0.106E+02 -.278E+02   0.298E-03 -.331E-03 -.452E-03
   0.422E+02 0.766E+02 -.903E+02   -.596E+02 -.857E+02 0.118E+03   0.173E+02 0.910E+01 -.276E+02   -.588E-05 0.423E-03 -.142E-02
   -.938E+02 -.586E+01 0.908E+02   0.112E+03 -.331E+01 -.118E+03   -.178E+02 0.917E+01 0.272E+02   -.473E-03 -.264E-03 0.141E-02
   -.148E+03 -.101E+02 0.640E+02   0.166E+03 0.129E+01 -.913E+02   -.187E+02 0.883E+01 0.273E+02   -.200E-03 0.477E-04 0.433E-04
   -.927E+02 -.105E+01 0.128E+03   0.110E+03 -.868E+01 -.154E+03   -.171E+02 0.973E+01 0.264E+02   0.107E-03 -.227E-04 -.984E-03
   0.875E+02 0.180E+00 -.107E+03   -.104E+03 0.105E+02 0.134E+03   0.163E+02 -.107E+02 -.272E+02   0.373E-03 0.173E-03 0.104E-02
   0.116E+03 0.928E+01 -.128E+03   -.132E+03 0.216E+01 0.154E+03   0.161E+02 -.114E+02 -.262E+02   0.134E-03 0.200E-03 0.130E-03
   0.923E+02 0.740E+01 -.706E+02   -.109E+03 0.260E+01 0.987E+02   0.172E+02 -.100E+02 -.281E+02   -.772E-05 -.266E-03 -.144E-02
   0.520E+02 -.783E+02 0.908E+02   -.530E+02 0.983E+02 -.118E+03   0.964E+00 -.200E+02 0.272E+02   0.465E-03 -.278E-03 0.141E-02
   0.825E+02 -.123E+03 0.640E+02   -.842E+02 0.143E+03 -.913E+02   0.172E+01 -.206E+02 0.273E+02   0.594E-04 -.196E-03 0.432E-04
   0.472E+02 -.797E+02 0.128E+03   -.474E+02 0.994E+02 -.154E+03   0.149E+00 -.197E+02 0.264E+02   -.325E-04 0.104E-03 -.984E-03
   -.439E+02 0.756E+02 -.107E+03   0.428E+02 -.951E+02 0.134E+03   0.112E+01 0.195E+02 -.272E+02   -.336E-03 0.236E-03 0.104E-02
   -.659E+02 0.956E+02 -.128E+03   0.641E+02 -.115E+03 0.154E+03   0.185E+01 0.197E+02 -.262E+02   -.239E-03 0.162E-04 0.131E-03
   -.525E+02 0.762E+02 -.706E+02   0.525E+02 -.961E+02 0.987E+02   0.871E-01 0.199E+02 -.281E+02   0.234E-03 0.126E-03 -.144E-02
   0.418E+02 0.842E+02 0.908E+02   -.587E+02 -.950E+02 -.118E+03   0.168E+02 0.108E+02 0.272E+02   0.740E-05 0.541E-03 0.141E-02
   0.650E+02 0.133E+03 0.640E+02   -.820E+02 -.145E+03 -.913E+02   0.170E+02 0.118E+02 0.273E+02   0.140E-03 0.151E-03 0.434E-04
   0.454E+02 0.808E+02 0.128E+03   -.624E+02 -.907E+02 -.154E+03   0.170E+02 0.998E+01 0.264E+02   -.759E-04 -.815E-04 -.986E-03
   -.436E+02 -.758E+02 -.107E+03   0.610E+02 0.846E+02 0.134E+03   -.174E+02 -.876E+01 -.272E+02   -.378E-04 -.409E-03 0.103E-02
   -.498E+02 -.105E+03 -.128E+03   0.678E+02 0.113E+03 0.154E+03   -.180E+02 -.825E+01 -.262E+02   0.106E-03 -.216E-03 0.133E-03
   -.397E+02 -.836E+02 -.706E+02   0.570E+02 0.935E+02 0.987E+02   -.172E+02 -.985E+01 -.281E+02   -.226E-03 0.139E-03 -.144E-02
   -.636E+02 -.244E+02 0.854E+00   0.894E+02 0.435E+02 -.796E+00   -.258E+02 -.192E+02 -.609E-01   -.187E-03 0.402E-04 0.766E-04
   -.672E+02 -.218E+02 -.336E+02   0.932E+02 0.407E+02 0.337E+02   -.259E+02 -.189E+02 -.725E-01   -.743E-03 0.257E-03 0.146E-03
   -.684E+02 -.187E+02 0.342E+02   0.945E+02 0.375E+02 -.342E+02   -.260E+02 -.187E+02 0.406E-02   -.895E-03 0.250E-03 -.420E-03
   0.638E+02 0.238E+02 -.159E+02   -.895E+02 -.429E+02 0.160E+02   0.258E+02 0.191E+02 -.429E-01   -.790E-04 -.272E-04 0.124E-02
   0.540E+02 0.172E+02 -.265E+01   -.778E+02 -.390E+02 0.272E+01   0.238E+02 0.218E+02 -.747E-01   -.161E-03 0.501E-03 -.634E-04
   0.632E+02 0.232E+02 0.171E+02   -.890E+02 -.423E+02 -.169E+02   0.257E+02 0.191E+02 -.215E+00   0.303E-05 -.136E-04 -.129E-02
   0.529E+02 -.429E+02 0.854E+00   -.824E+02 0.556E+02 -.796E+00   0.295E+02 -.127E+02 -.609E-01   0.593E-04 -.184E-03 0.764E-04
   0.525E+02 -.474E+02 -.336E+02   -.818E+02 0.603E+02 0.337E+02   0.293E+02 -.130E+02 -.724E-01   0.148E-03 -.774E-03 0.147E-03
   0.504E+02 -.499E+02 0.342E+02   -.797E+02 0.631E+02 -.342E+02   0.292E+02 -.132E+02 0.408E-02   0.230E-03 -.903E-03 -.420E-03
   -.525E+02 0.433E+02 -.159E+02   0.819E+02 -.561E+02 0.160E+02   -.294E+02 0.128E+02 -.428E-01   0.622E-04 -.556E-04 0.124E-02
   -.419E+02 0.381E+02 -.265E+01   0.727E+02 -.479E+02 0.272E+01   -.308E+02 0.977E+01 -.746E-01   -.357E-03 -.391E-03 -.633E-04
   -.517E+02 0.432E+02 0.171E+02   0.812E+02 -.559E+02 -.169E+02   -.294E+02 0.127E+02 -.215E+00   0.840E-05 0.963E-05 -.129E-02
   0.107E+02 0.673E+02 0.854E+00   -.699E+01 -.992E+02 -.796E+00   -.373E+01 0.319E+02 -.609E-01   0.129E-03 0.142E-03 0.771E-04
   0.148E+02 0.691E+02 -.336E+02   -.113E+02 -.101E+03 0.337E+02   -.342E+01 0.319E+02 -.724E-01   0.596E-03 0.516E-03 0.146E-03
   0.180E+02 0.686E+02 0.342E+02   -.148E+02 -.101E+03 -.342E+02   -.320E+01 0.319E+02 0.408E-02   0.665E-03 0.651E-03 -.421E-03
   -.113E+02 -.671E+02 -.159E+02   0.760E+01 0.990E+02 0.160E+02   0.366E+01 -.319E+02 -.428E-01   0.179E-04 0.810E-04 0.124E-02
   -.120E+02 -.553E+02 -.265E+01   0.511E+01 0.869E+02 0.272E+01   0.693E+01 -.315E+02 -.746E-01   0.517E-03 -.112E-03 -.636E-04
   -.115E+02 -.664E+02 0.171E+02   0.781E+01 0.982E+02 -.169E+02   0.369E+01 -.318E+02 -.215E+00   -.114E-04 0.160E-05 -.129E-02
   -.860E+02 0.133E+02 0.336E+01   0.114E+03 0.151E+01 -.406E+01   -.285E+02 -.148E+02 0.701E+00   -.110E-03 -.153E-04 0.156E-03
   -.880E+02 0.175E+02 -.234E+02   0.117E+03 -.261E+01 0.219E+02   -.286E+02 -.148E+02 0.159E+01   -.444E-03 0.422E-03 -.105E-03
   -.904E+02 0.204E+02 0.288E+02   0.119E+03 -.561E+01 -.286E+02   -.288E+02 -.148E+02 -.205E+00   -.546E-03 0.331E-03 -.167E-03
   0.861E+02 -.125E+02 -.140E+02   -.115E+03 -.232E+01 0.130E+02   0.285E+02 0.148E+02 0.987E+00   0.212E-03 -.125E-03 0.123E-02
   0.700E+02 0.900E+01 -.128E+01   -.959E+02 -.252E+02 0.813E+00   0.259E+02 0.162E+02 0.475E+00   0.117E-03 0.388E-03 0.262E-03
   0.856E+02 -.120E+02 0.216E+02   -.114E+03 -.286E+01 -.220E+02   0.284E+02 0.148E+02 0.452E+00   0.173E-03 0.922E-05 -.116E-02
   0.315E+02 -.812E+02 0.336E+01   -.586E+02 0.984E+02 -.406E+01   0.271E+02 -.172E+02 0.701E+00   0.694E-04 -.888E-04 0.155E-03
   0.289E+02 -.850E+02 -.234E+02   -.560E+02 0.102E+03 0.219E+02   0.271E+02 -.173E+02 0.159E+01   -.143E-03 -.597E-03 -.106E-03
   0.275E+02 -.885E+02 0.288E+02   -.547E+02 0.106E+03 -.286E+02   0.272E+02 -.175E+02 -.205E+00   -.116E-04 -.642E-03 -.166E-03
   -.322E+02 0.808E+02 -.140E+02   0.593E+02 -.981E+02 0.130E+02   -.271E+02 0.173E+02 0.987E+00   0.165E-05 0.246E-03 0.123E-02
   -.428E+02 0.561E+02 -.128E+01   0.698E+02 -.704E+02 0.813E+00   -.270E+02 0.143E+02 0.475E+00   -.392E-03 -.954E-04 0.262E-03
   -.324E+02 0.802E+02 0.216E+02   0.595E+02 -.974E+02 -.220E+02   -.271E+02 0.172E+02 0.452E+00   -.946E-04 0.145E-03 -.116E-02
   0.545E+02 0.679E+02 0.336E+01   -.559E+02 -.999E+02 -.406E+01   0.139E+01 0.321E+02 0.701E+00   0.412E-04 0.104E-03 0.155E-03
   0.591E+02 0.675E+02 -.234E+02   -.605E+02 -.997E+02 0.219E+02   0.142E+01 0.321E+02 0.159E+01   0.586E-03 0.174E-03 -.104E-03
   0.629E+02 0.681E+02 0.288E+02   -.644E+02 -.100E+03 -.286E+02   0.158E+01 0.323E+02 -.205E+00   0.559E-03 0.307E-03 -.167E-03
   -.539E+02 -.683E+02 -.140E+02   0.553E+02 0.100E+03 0.130E+02   -.143E+01 -.321E+02 0.987E+00   -.214E-03 -.121E-03 0.123E-02
   -.272E+02 -.651E+02 -.128E+01   0.261E+02 0.957E+02 0.814E+00   0.109E+01 -.305E+02 0.475E+00   0.278E-03 -.294E-03 0.262E-03
   -.532E+02 -.682E+02 0.216E+02   0.546E+02 0.100E+03 -.220E+02   -.137E+01 -.321E+02 0.451E+00   -.790E-04 -.154E-03 -.116E-02
   -.243E-03 -.521E-03 0.295E+02   0.202E-03 0.559E-03 -.624E+02   0.427E-04 -.393E-04 0.329E+02   -.355E-06 0.703E-06 0.146E-03
   0.435E-03 -.171E-03 0.105E+03   -.454E-03 0.171E-03 -.137E+03   0.166E-04 -.301E-05 0.327E+02   -.102E-05 0.254E-05 0.330E-03
   0.299E-03 0.510E-03 0.905E+01   -.274E-03 -.563E-03 -.420E+02   -.257E-04 0.531E-04 0.329E+02   -.730E-06 0.646E-06 0.257E-02
   0.611E-04 -.700E-03 -.420E+02   -.926E-04 0.687E-03 0.857E+01   0.325E-04 0.153E-04 0.334E+02   -.221E-05 0.157E-05 0.765E-03
   0.303E-03 0.391E-03 0.484E+02   -.318E-03 -.387E-03 -.811E+02   0.166E-04 -.532E-05 0.327E+02   0.685E-07 0.142E-05 -.273E-02
   0.108E+03 0.478E+02 0.534E+01   -.106E+03 -.486E+02 -.527E+01   -.196E+01 0.770E+00 -.744E-01   0.417E-03 0.507E-03 0.741E-04
   0.117E+03 0.587E+02 -.790E+02   -.115E+03 -.594E+02 0.783E+02   -.186E+01 0.749E+00 0.727E+00   0.480E-04 -.185E-03 0.756E-03
   0.126E+03 0.655E+02 0.990E+02   -.124E+03 -.665E+02 -.981E+02   -.177E+01 0.985E+00 -.948E+00   0.883E-04 -.440E-03 -.108E-02
   -.108E+03 -.481E+02 -.314E+02   0.106E+03 0.489E+02 0.310E+02   0.200E+01 -.759E+00 0.377E+00   -.160E-03 -.479E-03 0.313E-02
   -.144E+03 -.184E+03 -.113E+02   0.141E+03 0.182E+03 0.113E+02   0.302E+01 0.229E+01 -.454E-02   0.407E-03 -.181E-03 0.910E-04
   -.107E+03 -.474E+02 0.418E+02   0.105E+03 0.481E+02 -.413E+02   0.201E+01 -.765E+00 -.512E+00   -.132E-03 -.431E-03 -.298E-02
   -.952E+02 0.693E+02 0.534E+01   0.949E+02 -.672E+02 -.527E+01   0.314E+00 -.208E+01 -.744E-01   -.648E-03 0.108E-03 0.756E-04
   -.109E+03 0.717E+02 -.790E+02   0.109E+03 -.697E+02 0.783E+02   0.279E+00 -.198E+01 0.727E+00   0.137E-03 0.139E-03 0.756E-03
   -.120E+03 0.764E+02 0.990E+02   0.120E+03 -.744E+02 -.981E+02   0.324E-01 -.203E+01 -.948E+00   0.339E-03 0.304E-03 -.108E-02
   0.956E+02 -.692E+02 -.314E+02   -.952E+02 0.671E+02 0.310E+02   -.343E+00 0.211E+01 0.377E+00   0.495E-03 0.104E-03 0.313E-02
   0.232E+03 -.329E+02 -.113E+02   -.228E+03 0.315E+02 0.113E+02   -.349E+01 0.147E+01 -.454E-02   -.475E-04 0.445E-03 0.918E-04
   0.947E+02 -.693E+02 0.418E+02   -.944E+02 0.672E+02 -.413E+02   -.343E+00 0.212E+01 -.512E+00   0.439E-03 0.103E-03 -.298E-02
   -.124E+02 -.117E+03 0.534E+01   0.107E+02 0.116E+03 -.527E+01   0.165E+01 0.131E+01 -.744E-01   0.230E-03 -.614E-03 0.743E-04
   -.752E+01 -.130E+03 -.790E+02   0.594E+01 0.129E+03 0.783E+02   0.158E+01 0.123E+01 0.727E+00   -.188E-03 0.490E-04 0.753E-03
   -.628E+01 -.142E+03 0.990E+02   0.454E+01 0.141E+03 -.981E+02   0.174E+01 0.104E+01 -.948E+00   -.428E-03 0.142E-03 -.107E-02
   0.122E+02 0.117E+03 -.314E+02   -.105E+02 -.116E+03 0.310E+02   -.166E+01 -.135E+01 0.377E+00   -.336E-03 0.376E-03 0.313E-02
   -.874E+02 0.217E+03 -.113E+02   0.869E+02 -.214E+03 0.113E+02   0.473E+00 -.376E+01 -.453E-02   -.361E-03 -.264E-03 0.915E-04
   0.127E+02 0.117E+03 0.418E+02   -.110E+02 -.115E+03 -.413E+02   -.167E+01 -.136E+01 -.512E+00   -.307E-03 0.330E-03 -.298E-02
   0.194E-03 0.435E-03 -.110E+03   -.204E-03 -.425E-03 0.109E+03   0.530E-05 -.851E-05 0.557E+00   0.315E-06 -.127E-06 0.133E-02
   -.223E-03 -.136E-03 0.906E+01   0.229E-03 0.140E-03 -.776E+01   -.225E-05 -.329E-05 -.130E+01   0.276E-06 -.884E-06 -.116E-02
   0.112E-02 0.465E-03 -.328E+02   -.110E-02 -.461E-03 0.331E+02   -.234E-04 -.160E-05 -.352E+00   0.132E-06 -.939E-06 -.206E-02
   -.120E-02 -.794E-04 0.113E+01   0.117E-02 0.852E-04 -.202E+01   0.322E-04 -.798E-05 0.889E+00   0.105E-06 -.470E-06 0.163E-02
   -.363E-03 -.162E-03 0.101E+03   0.343E-03 0.156E-03 -.100E+03   0.172E-04 0.373E-05 -.112E+01   0.131E-05 -.132E-05 -.124E-02
   -.159E-02 0.402E-03 0.723E+02   0.157E-02 -.383E-03 -.722E+02   0.234E-04 -.220E-04 -.147E+00   -.122E-06 0.262E-07 -.216E-02
   -.628E-03 -.643E-03 -.723E+02   0.616E-03 0.631E-03 0.721E+02   0.119E-04 0.140E-04 0.183E+00   0.211E-06 -.123E-05 0.257E-02
   0.994E-04 -.127E-03 -.105E+03   -.948E-04 0.117E-03 0.104E+03   -.478E-05 0.122E-04 0.100E+01   0.110E-05 -.752E-06 0.994E-03
   -.118E-02 0.768E-03 0.813E+00   0.115E-02 -.751E-03 0.100E+00   0.304E-04 -.257E-04 -.906E+00   0.881E-06 -.739E-06 -.181E-02
   0.149E-02 0.198E-03 0.334E+02   -.148E-02 -.215E-03 -.339E+02   -.216E-04 0.172E-04 0.407E+00   0.449E-06 -.305E-06 0.251E-02
   0.431E-03 -.603E-03 -.137E+02   -.423E-03 0.590E-03 0.125E+02   -.122E-04 0.147E-04 0.119E+01   0.121E-05 -.194E-05 0.801E-03
   0.722E-03 -.857E-04 0.111E+03   -.702E-03 0.736E-04 -.111E+03   -.219E-04 0.152E-04 -.556E+00   -.134E-05 -.131E-05 -.145E-02
   0.950E+01 0.416E+02 0.163E+01   -.105E+02 -.409E+02 -.149E+01   0.101E+01 -.733E+00 -.139E+00   0.511E-04 0.159E-03 0.137E-03
   0.147E+02 0.459E+02 -.244E+02   -.157E+02 -.450E+02 0.242E+02   0.969E+00 -.825E+00 0.208E+00   -.346E-03 0.321E-03 0.472E-03
   0.161E+02 0.479E+02 0.271E+02   -.171E+02 -.470E+02 -.266E+02   0.921E+00 -.892E+00 -.556E+00   -.508E-03 0.484E-03 -.745E-03
   -.938E+01 -.413E+02 -.132E+02   0.104E+02 0.405E+02 0.130E+02   -.995E+00 0.779E+00 0.134E+00   -.198E-03 -.292E-04 0.183E-02
   -.386E+02 -.291E+02 -.227E+01   0.408E+02 0.285E+02 0.246E+01   -.220E+01 0.615E+00 -.189E+00   -.319E-03 0.344E-03 -.620E-04
   -.959E+01 -.411E+02 0.172E+02   0.106E+02 0.403E+02 -.168E+02   -.103E+01 0.801E+00 -.372E+00   -.101E-03 0.922E-06 -.160E-02
   -.408E+02 -.126E+02 0.163E+01   0.407E+02 0.113E+02 -.149E+01   0.131E+00 0.124E+01 -.139E+00   -.162E-03 -.353E-04 0.137E-03
   -.471E+02 -.102E+02 -.244E+02   0.468E+02 0.897E+01 0.242E+02   0.230E+00 0.125E+01 0.208E+00   -.103E-03 -.462E-03 0.473E-03
   -.495E+02 -.995E+01 0.271E+02   0.492E+02 0.871E+01 -.266E+02   0.312E+00 0.124E+01 -.556E+00   -.163E-03 -.685E-03 -.746E-03
   0.405E+02 0.125E+02 -.132E+02   -.403E+02 -.113E+02 0.130E+02   -.177E+00 -.125E+01 0.134E+00   0.126E-03 -.158E-03 0.183E-02
   0.445E+02 -.189E+02 -.227E+01   -.451E+02 0.211E+02 0.246E+01   0.565E+00 -.221E+01 -.189E+00   -.137E-03 -.450E-03 -.607E-04
   0.404E+02 0.123E+02 0.172E+02   -.402E+02 -.110E+02 -.168E+02   -.180E+00 -.129E+01 -.373E+00   0.512E-04 -.886E-04 -.160E-02
   0.313E+02 -.290E+02 0.163E+01   -.301E+02 0.295E+02 -.149E+01   -.114E+01 -.507E+00 -.139E+00   0.111E-03 -.124E-03 0.137E-03
   0.324E+02 -.357E+02 -.244E+02   -.312E+02 0.361E+02 0.242E+02   -.120E+01 -.427E+00 0.208E+00   0.451E-03 0.140E-03 0.473E-03
   0.334E+02 -.379E+02 0.271E+02   -.321E+02 0.383E+02 -.266E+02   -.123E+01 -.352E+00 -.556E+00   0.674E-03 0.198E-03 -.745E-03
   -.311E+02 0.288E+02 -.132E+02   0.299E+02 -.293E+02 0.130E+02   0.117E+01 0.473E+00 0.134E+00   0.734E-04 0.187E-03 0.183E-02
   -.593E+01 0.480E+02 -.227E+01   0.429E+01 -.496E+02 0.246E+01   0.163E+01 0.159E+01 -.189E+00   0.457E-03 0.105E-03 -.622E-04
   -.308E+02 0.289E+02 0.172E+02   0.296E+02 -.293E+02 -.168E+02   0.121E+01 0.490E+00 -.373E+00   0.506E-04 0.874E-04 -.160E-02
   0.239E-04 0.240E-04 -.786E+02   -.335E-04 -.231E-04 0.865E+02   0.855E-05 -.238E-05 -.787E+01   -.195E-06 0.136E-06 0.211E-03
   0.253E-04 -.164E-03 -.954E+02   -.111E-04 0.174E-03 0.103E+03   -.124E-04 -.101E-04 -.787E+01   -.395E-06 0.306E-06 0.183E-04
   -.418E-06 0.111E-03 -.732E+02   -.400E-05 -.120E-03 0.810E+02   0.317E-05 0.853E-05 -.784E+01   -.444E-09 0.223E-06 -.165E-03
   -.431E-04 -.691E-04 -.762E+02   0.570E-04 0.692E-04 0.840E+02   -.128E-04 0.959E-09 -.786E+01   -.106E-06 0.107E-06 0.226E-03
   0.266E-04 -.304E-04 -.659E+02   -.170E-04 0.315E-04 0.738E+02   -.109E-04 -.131E-05 -.786E+01   -.205E-07 0.329E-06 -.417E-03
 -----------------------------------------------------------------------------------------------
   -.315E-03 0.216E-03 -.123E+03   0.689E-12 -.145E-12 -.384E-12   0.332E-03 -.183E-03 0.123E+03   0.479E-05 -.988E-05 0.121E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84065      0.68317      0.42357        -0.001947      0.001818     -0.003969
      2.83188      0.65974      7.35491        -0.023106     -0.009215     -0.013749
      2.91263      0.71783     14.23047        -0.004530      0.001842     -0.010023
      1.86241      7.53192      6.38367        -0.000729     -0.005811     -0.001413
      2.09814      7.59524     13.26897         0.010295      0.004137      0.017108
      1.88131      7.55178     20.19853         0.006458     -0.003576      0.007232
      7.54020      2.11849      0.42357        -0.000599     -0.002602     -0.003979
      7.56488      2.12260      7.35491         0.019520     -0.015384     -0.013722
      7.47419      2.16350     14.23047         0.000655     -0.004840     -0.010025
     -2.67797      6.11934      6.38367         0.005400      0.002275     -0.001404
     -2.85067      6.29184     13.26897        -0.008734      0.006833      0.017113
     -2.70462      6.12579     20.19853        -0.000131      0.007367      0.007201
      3.94739      5.47075      0.42357         0.002552      0.000784     -0.003982
      3.93148      5.49007      7.35491         0.003549      0.024596     -0.013707
      3.94142      5.39108     14.23047         0.003853      0.002990     -0.009997
      0.81556      2.89355      6.38367        -0.004659      0.003541     -0.001429
      0.75252      2.65774     13.26897        -0.001573     -0.010987      0.017139
      0.82331      2.86725     20.19853        -0.006307     -0.003796      0.007194
      1.94589      7.59704      3.88387         0.004704     -0.001471     -0.007690
      2.13822      7.62919     10.80790         0.000427     -0.006522     -0.018024
      1.93041      7.58051     17.69657         0.002194     -0.005705     -0.001113
      2.90542      0.72701      2.92552        -0.001520      0.003108      0.000726
      2.96737      0.75310      9.85789         0.001365      0.000326      0.007692
      2.90740      0.70076     16.73584        -0.020998     -0.003872      0.016882
     -2.77611      6.15909      3.88387        -0.001086      0.004828     -0.007727
     -2.90011      6.30957     10.80791         0.005440      0.003601     -0.018005
     -2.75405      6.15395     17.69657         0.003844      0.004727     -0.001070
      7.46984      2.15267      2.92552        -0.001934     -0.002862      0.000724
      7.41627      2.19326      9.85789        -0.000967      0.001064      0.007640
      7.49159      2.16750     16.73584         0.013850     -0.016234      0.016866
      0.83021      2.78869      3.88387        -0.003629     -0.003344     -0.007701
      0.76188      2.60606     10.80790        -0.005866      0.002895     -0.018048
      0.82363      2.81036     17.69657        -0.006013      0.000970     -0.001064
      3.95297      5.39274      2.92552         0.003447     -0.000239      0.000728
      3.94460      5.32604      9.85789        -0.000427     -0.001366      0.007650
      3.92926      5.40415     16.73584         0.007133      0.020111      0.016860
     -0.84667      4.02721      1.67179         0.009251      0.010920     -0.002524
     -0.84947      4.03653      8.61664         0.001986      0.021846     -0.005417
     -0.85306      4.04226     15.45961         0.005809      0.028433      0.005431
      5.62096      4.24971      5.13917        -0.008738     -0.004416     -0.010727
      5.58109      4.30691     12.04028        -0.004361     -0.004628      0.000433
      5.62073      4.24883     18.94151        -0.008497     -0.008309      0.007056
      1.71175      5.52557      1.67178        -0.014107      0.002553     -0.002530
      1.70508      5.51847      8.61664        -0.019925     -0.009186     -0.005412
      1.70190      5.51251     15.45961        -0.027504     -0.009175      0.005439
      3.06132      2.74305      5.13916         0.008157     -0.005344     -0.010725
      3.03172      2.67991     12.04028         0.006199     -0.001466      0.000432
      3.06219      2.74329     18.94150         0.011438     -0.003203      0.007055
     -0.86509      6.99204      1.67179         0.004831     -0.013469     -0.002527
     -0.85561      6.98981      8.61664         0.017928     -0.012696     -0.005415
     -0.84886      6.99005     15.45961         0.021715     -0.019255      0.005434
      5.64596      1.27966      5.13917         0.000549      0.009734     -0.010726
      5.71543      1.28559     12.04028        -0.001838      0.006115      0.000433
      5.64531      1.28029     18.94151        -0.002951      0.011555      0.007053
      5.02679      1.03043      1.62927         0.002608     -0.001654      0.001877
      5.04757      1.02307      8.51714         0.001278      0.012774     -0.002082
      5.05959      1.02297     15.47925         0.012004      0.011056     -0.003358
     -0.25053      7.24353      5.07872        -0.004198     -0.002633      0.003919
     -0.06619      7.22598     12.00998        -0.013415     -0.020236      0.005438
     -0.24806      7.24200     18.91048        -0.006013     -0.000421     -0.000981
      6.14638      3.83810      1.62926         0.000104      0.003100      0.001875
      6.14237      3.85978      8.51713        -0.011721     -0.005283     -0.002091
      6.13644      3.87024     15.47925        -0.015581      0.004868     -0.003358
     -1.37174      4.43369      5.07872         0.004405     -0.002341      0.003916
     -1.44871      4.60210     12.00998         0.024267     -0.001508      0.005444
     -1.37165      4.43659     18.91048         0.003336     -0.004977     -0.000978
      3.15507      3.40386      1.62926        -0.002743     -0.001463      0.001877
      3.13831      3.38955      8.51714         0.010438     -0.007458     -0.002087
      3.13222      3.37919     15.47925         0.003570     -0.015896     -0.003362
      1.62225      4.86761      5.07872        -0.000178      0.004958      0.003917
      1.51490      4.71674     12.00998        -0.010825      0.021808      0.005441
      1.61969      4.86624     18.91048         0.002644      0.005351     -0.000983
      0.00000     -0.00000      1.89746         0.000001     -0.000001     -0.002646
     -4.77607      8.27241     15.81538        -0.000004     -0.000000      0.013144
     -0.00000      0.00000      5.36788        -0.000002      0.000000     -0.009366
      0.00000     -0.00000      8.75861        -0.000001      0.000003     -0.001411
     -0.00000      0.00000     19.16368         0.000002      0.000000     -0.001650
      1.19604      2.07118      1.65212         0.000689      0.000248     -0.001523
      1.19145      2.05783      8.50946         0.001114      0.000929      0.003458
      1.19052      2.02806     15.52911         0.004385     -0.001530     -0.003213
      3.58151      6.20075      5.08844         0.000691      0.000522      0.002741
      3.48339      5.90747     12.03620        -0.003450      0.005169      0.000706
      3.57674      6.19769     18.95268        -0.001250     -0.004278     -0.005254
      7.16044      0.00021      1.65212        -0.000561      0.000473     -0.001529
      7.17431      0.00291      8.50946        -0.001364      0.000510      0.003455
      7.20055      0.01699     15.52911        -0.000879      0.004564     -0.003203
      2.39139      0.00130      5.08844        -0.000745      0.000333      0.002728
      2.69443      0.06297     12.03620        -0.002746     -0.005579      0.000708
      2.39642     -0.00129     18.95268         0.004333      0.001056     -0.005256
     -3.58041      6.20102      1.65212        -0.000128     -0.000723     -0.001522
     -3.58967      6.21168      8.50946         0.000245     -0.001433      0.003455
     -3.61499      6.22736     15.52911        -0.003511     -0.003028     -0.003216
     -1.19682      2.07035      5.08844         0.000106     -0.000856      0.002739
     -1.40175      2.30197     12.03620         0.006200      0.000410      0.000707
     -1.19709      2.07602     18.95268        -0.003088      0.003216     -0.005257
     -0.00000      5.51494      6.81762        -0.000005      0.000001     -0.008033
     -0.00000      5.51494     13.80318         0.000004     -0.000001      0.000868
     -0.00000      5.51494     20.67877         0.000002      0.000001      0.001912
      4.77608      2.75747      6.79058         0.000001     -0.000003      0.000801
      4.77608      2.75747     13.79835        -0.000002     -0.000004     -0.001142
      4.77608      2.75747     20.65877         0.000002     -0.000002     -0.006027
      4.77608      2.75747      3.37926        -0.000000      0.000000     -0.002660
      4.77608      2.75747     10.24668         0.000001      0.000001     -0.003395
      4.77608      2.75747     17.25240        -0.000000     -0.000009      0.004589
      0.00000      5.51494      3.35685        -0.000003      0.000000     -0.000827
      0.00000      5.51494     10.24967        -0.000003     -0.000001      0.012773
     -0.00000      5.51494     17.21792        -0.000004      0.000001     -0.001240
      3.67306      0.25080      1.66260        -0.000919      0.008963      0.001044
      3.69204      0.24996      8.57539         0.008589     -0.000654     -0.003784
      3.70349      0.25072     15.48932         0.005326     -0.002737      0.007574
      1.10414      8.02009      5.11644         0.002856     -0.003326     -0.008808
      1.27663      8.04161     12.03204         0.006462     -0.009264     -0.001634
      1.10595      8.02080     18.94062         0.002585     -0.002541      0.008486
      7.49843      3.05556      1.66260        -0.007274     -0.005294      0.001058
      7.48967      3.07242      8.57539        -0.003663      0.007719     -0.003740
      7.48328      3.08195     15.48932        -0.000290      0.005982      0.007588
     -2.72160      5.21857      5.11644         0.001459      0.004155     -0.008777
     -2.82647      5.35720     12.03204         0.004733      0.010248     -0.001659
     -2.72312      5.21979     18.94062         0.000897      0.003506      0.008470
      3.15675      4.96605      1.66260         0.008245     -0.003672      0.001059
      3.14653      4.95003      8.57539        -0.004837     -0.007085     -0.003776
      3.14147      4.93973     15.48932        -0.005045     -0.003236      0.007573
      1.61746      3.30615      5.11643        -0.004313     -0.000825     -0.008780
      1.54984      3.14602     12.03204        -0.011201     -0.001030     -0.001645
      1.61717      3.30423     18.94062        -0.003490     -0.000944      0.008476
     -0.00000      0.00000      6.34557        -0.000001     -0.000002      0.011930
      0.00000     -0.00000      9.73391         0.000001      0.000000      0.015929
     -0.00000      0.00000     20.14290        -0.000001     -0.000001     -0.014084
     -4.77608      8.27241      2.87580         0.000001      0.000000      0.000415
     -4.77607      8.27241     16.79491        -0.000002     -0.000000      0.012569
 -----------------------------------------------------------------------------------
    total drift:                                0.000022      0.000023      0.011187


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.84915550 eV

  energy  without entropy=     -926.84915550  energy(sigma->0) =     -926.84915550
 
 d Force = 0.5495685E-03[ 0.304E-03, 0.795E-03]  d Energy = 0.5602571E-03-0.107E-04
 d Force =-0.2470249E+01[-0.247E+01,-0.247E+01]  d Ewald  =-0.2470250E+01 0.943E-06


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000560  1 .order   -0.000550   -0.000795   -0.000304
  (g-gl).g = 0.545E-03      g.g   = 0.525E-03  gl.gl    = 0.842E-03
 g(Force)  = 0.525E-03   g(Stress)= 0.000E+00 ortho     =-0.956E-05
 gamma     =   0.64649
 trial     =   1.53249
 opt step  =   2.32574  (harmonic =   2.48312) maximal distance =0.00270148
 next E    =  -926.849236   (d E  =  -0.00064)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60891.35 KBytes
  max/ min on nodes  :       5698.99       4749.31

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.72: real time    9.76


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.5321318E-04  (-0.7552248E-02)
 number of electron     855.9999964 magnetization 
 augmentation part      122.1757736 magnetization 

 Broyden mixing:
  rms(total) = 0.71874E-02    rms(broyden)= 0.71543E-02
  rms(prec ) = 0.72833E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48550.87201978
  -Hartree energ DENC   =    -17772.16654779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25381087
  PAW double counting   =    101253.30267784  -101247.45887455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.83240294
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84910279 eV

  energy without entropy =     -926.84910279  energy(sigma->0) =     -926.84910279


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




----------------------------------------- Iteration   37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.1747290E-03  (-0.2031115E-03)
 number of electron     855.9999964 magnetization 
 augmentation part      122.1753542 magnetization 

 Broyden mixing:
  rms(total) = 0.27246E-02    rms(broyden)= 0.27132E-02
  rms(prec ) = 0.28573E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9995
  0.9995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48550.87201978
  -Hartree energ DENC   =    -17772.35316905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.26612763
  PAW double counting   =    101268.58462674  -101262.74110617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.65799044
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84927752 eV

  energy without entropy =     -926.84927752  energy(sigma->0) =     -926.84927752


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




----------------------------------------- Iteration   37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.84: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.25: real time    1.26

 eigenvalue-minimisations  :  4869
 total energy-change (2. order) : 0.1790335E-04  (-0.6472563E-05)
 number of electron     855.9999964 magnetization 
 augmentation part      122.1755786 magnetization 

 Broyden mixing:
  rms(total) = 0.16654E-02    rms(broyden)= 0.16640E-02
  rms(prec ) = 0.17529E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6446
  1.0233  2.2659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48550.87201978
  -Hartree energ DENC   =    -17772.37648457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.26650776
  PAW double counting   =    101271.62994028  -101265.78919480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.63226207
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84925962 eV

  energy without entropy =     -926.84925962  energy(sigma->0) =     -926.84925962


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




----------------------------------------- Iteration   37(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.11

 eigenvalue-minimisations  :  3973
 total energy-change (2. order) : 0.1934794E-05  (-0.4855968E-05)
 number of electron     855.9999964 magnetization 
 augmentation part      122.1760932 magnetization 

 Broyden mixing:
  rms(total) = 0.59391E-03    rms(broyden)= 0.59303E-03
  rms(prec ) = 0.63108E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3716
  2.1695  0.9727  0.9727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48550.87201978
  -Hartree energ DENC   =    -17772.39621916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.26625798
  PAW double counting   =    101275.91659624  -101270.08060816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.60751836
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84925768 eV

  energy without entropy =     -926.84925768  energy(sigma->0) =     -926.84925768


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




----------------------------------------- Iteration   37(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.55: real time    0.56
    ORTHCH:  cpu time    0.08: real time    0.08
       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    0.96: real time    0.96

 eigenvalue-minimisations  :  2963
 total energy-change (2. order) : 0.1608641E-05  (-0.2980771E-06)
 number of electron     855.9999964 magnetization 
 augmentation part      122.1760392 magnetization 

 Broyden mixing:
  rms(total) = 0.28167E-03    rms(broyden)= 0.28158E-03
  rms(prec ) = 0.29836E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4223
  2.3052  0.8966  1.2436  1.2436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48550.87201978
  -Hartree energ DENC   =    -17772.40637904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.26715721
  PAW double counting   =    101276.43413937  -101270.59873550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.59767188
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84925607 eV

  energy without entropy =     -926.84925607  energy(sigma->0) =     -926.84925607


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




----------------------------------------- Iteration   37(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.48: real time    0.48
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.83: real time    0.84

 eigenvalue-minimisations  :  2516
 total energy-change (2. order) : 0.3001187E-06  (-0.2275706E-06)
 number of electron     855.9999964 magnetization 
 augmentation part      122.1760392 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48550.87201978
  -Hartree energ DENC   =    -17772.41121620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.26763063
  PAW double counting   =    101277.34176031  -101271.50729113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.59237317
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84925577 eV

  energy without entropy =     -926.84925577  energy(sigma->0) =     -926.84925577


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




 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 -71.2785       2 -71.5722       3 -71.6626       4 -71.3887       5 -71.9052
       6 -71.2924       7 -71.2785       8 -71.5722       9 -71.6626      10 -71.3887
      11 -71.9052      12 -71.2924      13 -71.2785      14 -71.5722      15 -71.6626
      16 -71.3887      17 -71.9052      18 -71.2924      19 -71.3394      20 -71.9310
      21 -71.3742      22 -71.2554      23 -71.6630      24 -71.5075      25 -71.3394
      26 -71.9310      27 -71.3742      28 -71.2553      29 -71.6630      30 -71.5075
      31 -71.3394      32 -71.9310      33 -71.3742      34 -71.2554      35 -71.6630
      36 -71.5075      37 -71.4991      38 -71.8528      39 -71.8232      40 -71.5975
      41 -72.1768      42 -71.5731      43 -71.4991      44 -71.8528      45 -71.8232
      46 -71.5975      47 -72.1768      48 -71.5731      49 -71.4991      50 -71.8528
      51 -71.8232      52 -71.5975      53 -72.1768      54 -71.5731      55 -71.4724
      56 -71.8088      57 -71.7720      58 -71.5652      59 -72.2870      60 -71.5434
      61 -71.4724      62 -71.8088      63 -71.7720      64 -71.5652      65 -72.2871
      66 -71.5434      67 -71.4724      68 -71.8088      69 -71.7720      70 -71.5652
      71 -72.2870      72 -71.5434      73 -70.9492      74 -71.1735      75 -71.0487
      76 -71.4147      77 -71.0189      78 -44.3591      79 -44.6655      80 -44.5956
      81 -44.4627      82 -45.3032      83 -44.4303      84 -44.3591      85 -44.6655
      86 -44.5956      87 -44.4627      88 -45.3032      89 -44.4303      90 -44.3591
      91 -44.6655      92 -44.5956      93 -44.4627      94 -45.3032      95 -44.4303
      96 -44.9014      97 -45.2266      98 -44.7014      99 -44.7637     100 -45.1216
     101 -44.6262     102 -44.7283     103 -45.2004     104 -44.8264     105 -44.6156
     106 -45.1509     107 -44.7850     108 -86.3112     109 -86.6519     110 -86.6158
     111 -86.4074     112 -87.0031     113 -86.3806     114 -86.3112     115 -86.6519
     116 -86.6158     117 -86.4074     118 -87.0031     119 -86.3806     120 -86.3112
     121 -86.6519     122 -86.6158     123 -86.4074     124 -87.0031     125 -86.3806
     126 -35.7903     127 -36.2647     128 -35.7205     129 -35.6763     130 -35.8261
 
 
 
 E-fermi :   2.2636     XC(G=0):  -9.9334     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4357      2.00000
      2     -36.4350      2.00000
      3     -36.4350      2.00000
      4     -36.3450      2.00000
      5     -36.3080      2.00000
      6     -36.2764      2.00000
      7     -36.2363      2.00000
      8     -36.0087      2.00000
      9     -35.9402      2.00000
     10     -35.9023      2.00000
     11     -35.8886      2.00000
     12     -35.8364      2.00000
     13     -35.8121      2.00000
     14     -35.7949      2.00000
     15     -35.7919      2.00000
     16     -35.7919      2.00000
     17     -35.7441      2.00000
     18     -35.7353      2.00000
     19     -35.7254      2.00000
     20     -35.7219      2.00000
     21     -35.7219      2.00000
     22     -35.5877      2.00000
     23     -35.5850      2.00000
     24     -35.5850      2.00000
     25     -35.5564      2.00000
     26     -35.5536      2.00000
     27     -35.5536      2.00000
     28     -35.4847      2.00000
     29     -35.4820      2.00000
     30     -35.4820      2.00000
     31     -18.6737      2.00000
     32     -18.6737      2.00000
     33     -18.6591      2.00000
     34     -18.4142      2.00000
     35     -18.3648      2.00000
     36     -18.3647      2.00000
     37     -18.3619      2.00000
     38     -18.2946      2.00000
     39     -18.2946      2.00000
     40     -18.1410      2.00000
     41     -18.1142      2.00000
     42     -18.0855      2.00000
     43     -18.0855      2.00000
     44     -18.0550      2.00000
     45     -18.0550      2.00000
     46     -18.0095      2.00000
     47     -17.9282      2.00000
     48     -17.9282      2.00000
     49     -17.8015      2.00000
     50     -17.7388      2.00000
     51     -17.7312      2.00000
     52     -17.7312      2.00000
     53     -17.5983      2.00000
     54     -17.5764      2.00000
     55     -17.5431      2.00000
     56     -17.5318      2.00000
     57     -17.5318      2.00000
     58     -17.4899      2.00000
     59     -17.4899      2.00000
     60     -17.4387      2.00000
     61     -17.4387      2.00000
     62     -17.3930      2.00000
     63     -17.3930      2.00000
     64     -17.3454      2.00000
     65     -17.2870      2.00000
     66     -17.2870      2.00000
     67     -17.2862      2.00000
     68     -17.2469      2.00000
     69     -17.2469      2.00000
     70     -17.2415      2.00000
     71     -17.2306      2.00000
     72     -17.2001      2.00000
     73     -17.1475      2.00000
     74     -17.1232      2.00000
     75     -17.1207      2.00000
     76     -17.1207      2.00000
     77     -17.0935      2.00000
     78     -17.0920      2.00000
     79     -17.0920      2.00000
     80     -17.0527      2.00000
     81     -17.0475      2.00000
     82     -17.0475      2.00000
     83     -17.0196      2.00000
     84     -17.0196      2.00000
     85     -17.0018      2.00000
     86     -17.0017      2.00000
     87     -16.9920      2.00000
     88     -16.9839      2.00000
     89     -16.9839      2.00000
     90     -16.9527      2.00000
     91     -16.9375      2.00000
     92     -16.9374      2.00000
     93     -16.9319      2.00000
     94     -16.9225      2.00000
     95     -16.9008      2.00000
     96     -16.9008      2.00000
     97     -16.8877      2.00000
     98     -16.8877      2.00000
     99     -16.8712      2.00000
    100     -16.8636      2.00000
    101     -16.8598      2.00000
    102     -16.8598      2.00000
    103     -16.8281      2.00000
    104     -16.8281      2.00000
    105     -16.8120      2.00000
    106     -16.8105      2.00000
    107     -16.8104      2.00000
    108     -16.7913      2.00000
    109     -16.7766      2.00000
    110     -16.7634      2.00000
    111     -16.7634      2.00000
    112     -16.7410      2.00000
    113     -16.7302      2.00000
    114     -16.7302      2.00000
    115     -16.7273      2.00000
    116     -16.7164      2.00000
    117     -16.7164      2.00000
    118     -16.7059      2.00000
    119     -16.7059      2.00000
    120     -16.6814      2.00000
    121     -16.6814      2.00000
    122     -16.6471      2.00000
    123     -16.6471      2.00000
    124     -16.6231      2.00000
    125     -16.6181      2.00000
    126     -16.6064      2.00000
    127     -16.6064      2.00000
    128     -16.5912      2.00000
    129     -16.5912      2.00000
    130     -16.5887      2.00000
    131     -16.5125      2.00000
    132     -16.5125      2.00000
    133     -16.4935      2.00000
    134     -16.4742      2.00000
    135     -16.4742      2.00000
    136     -16.4492      2.00000
    137     -16.3937      2.00000
    138     -16.3937      2.00000
    139     -15.8230      2.00000
    140     -15.8230      2.00000
    141     -15.8015      2.00000
    142     -15.7095      2.00000
    143     -15.7095      2.00000
    144     -15.6835      2.00000
    145     -15.5045      2.00000
    146     -15.5045      2.00000
    147     -15.5013      2.00000
    148     -15.4619      2.00000
    149     -15.4407      2.00000
    150     -15.4407      2.00000
    151     -15.4232      2.00000
    152     -15.4173      2.00000
    153     -15.4173      2.00000
    154     -15.3383      2.00000
    155     -15.3291      2.00000
    156     -15.3291      2.00000
    157     -15.2810      2.00000
    158     -15.2666      2.00000
    159     -15.2666      2.00000
    160     -15.2384      2.00000
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    162     -15.2332      2.00000
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    170     -15.1395      2.00000
    171     -15.1204      2.00000
    172     -15.1060      2.00000
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    174     -15.0789      2.00000
    175     -15.0202      2.00000
    176     -15.0172      2.00000
    177     -15.0172      2.00000
    178     -14.9954      2.00000
    179     -14.9954      2.00000
    180     -14.9877      2.00000
    181     -14.9761      2.00000
    182     -14.9761      2.00000
    183     -14.9737      2.00000
    184     -14.9394      2.00000
    185     -14.9022      2.00000
    186     -14.8948      2.00000
    187     -14.8948      2.00000
    188     -14.8790      2.00000
    189     -14.8790      2.00000
    190     -14.8655      2.00000
    191     -14.8025      2.00000
    192     -14.8025      2.00000
    193     -14.7898      2.00000
    194     -14.7184      2.00000
    195     -14.6247      2.00000
    196     -14.5813      2.00000
    197     -14.4988      2.00000
    198      -5.5973      2.00000
    199      -5.3343      2.00000
    200      -5.3343      2.00000
    201      -5.2076      2.00000
    202      -5.1638      2.00000
    203      -5.0108      2.00000
    204      -5.0108      2.00000
    205      -4.9869      2.00000
    206      -4.9589      2.00000
    207      -4.9589      2.00000
    208      -4.8575      2.00000
    209      -4.7756      2.00000
    210      -4.7756      2.00000
    211      -4.7146      2.00000
    212      -4.7146      2.00000
    213      -4.6873      2.00000
    214      -4.6319      2.00000
    215      -4.6319      2.00000
    216      -3.4001      2.00000
    217      -3.4001      2.00000
    218      -3.3937      2.00000
    219      -3.2856      2.00000
    220      -3.1352      2.00000
    221      -3.1352      2.00000
    222      -3.1280      2.00000
    223      -3.1146      2.00000
    224      -3.1146      2.00000
    225      -3.0809      2.00000
    226      -3.0213      2.00000
    227      -2.9835      2.00000
    228      -2.9835      2.00000
    229      -2.9802      2.00000
    230      -2.9723      2.00000
    231      -2.9723      2.00000
    232      -2.8832      2.00000
    233      -2.8754      2.00000
    234      -2.8754      2.00000
    235      -2.8585      2.00000
    236      -2.8329      2.00000
    237      -2.8329      2.00000
    238      -2.7942      2.00000
    239      -2.7942      2.00000
    240      -2.7773      2.00000
    241      -2.7602      2.00000
    242      -2.7020      2.00000
    243      -2.7020      2.00000
    244      -2.6971      2.00000
    245      -2.6861      2.00000
    246      -2.6603      2.00000
    247      -2.6603      2.00000
    248      -2.6551      2.00000
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    250      -2.6037      2.00000
    251      -2.5845      2.00000
    252      -2.5699      2.00000
    253      -2.5699      2.00000
    254      -2.5193      2.00000
    255      -2.5115      2.00000
    256      -2.4831      2.00000
    257      -2.4831      2.00000
    258      -2.4282      2.00000
    259      -2.3976      2.00000
    260      -2.3976      2.00000
    261      -2.3852      2.00000
    262      -2.3852      2.00000
    263      -2.3782      2.00000
    264      -2.3455      2.00000
    265      -2.3321      2.00000
    266      -2.3321      2.00000
    267      -2.2416      2.00000
    268      -2.2356      2.00000
    269      -2.2356      2.00000
    270      -2.2098      2.00000
    271      -2.2098      2.00000
    272      -2.1391      2.00000
    273      -1.9495      2.00000
    274      -1.6633      2.00000
    275      -1.4429      2.00000
    276      -1.3243      2.00000
    277      -1.2275      2.00000
    278      -1.2275      2.00000
    279      -1.0955      2.00000
    280      -1.0574      2.00000
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    453       8.7964      0.00000
    454       8.8184      0.00000
    455       8.8422      0.00000
    456       8.8615      0.00000
    457       8.8758      0.00000
    458       8.8977      0.00000
    459       8.9086      0.00000
    460       8.9314      0.00000
    461       8.9430      0.00000
    462       8.9574      0.00000
    463       8.9887      0.00000
    464       9.0104      0.00000
    465       9.0285      0.00000
    466       9.0455      0.00000
    467       9.0679      0.00000
    468       9.0949      0.00000
    469       9.1112      0.00000
    470       9.1189      0.00000
    471       9.1345      0.00000
    472       9.1533      0.00000
    473       9.1669      0.00000
    474       9.1788      0.00000
    475       9.2017      0.00000
    476       9.2256      0.00000
    477       9.2276      0.00000
    478       9.2420      0.00000
    479       9.2591      0.00000
    480       9.2874      0.00000
    481       9.2939      0.00000
    482       9.3064      0.00000
    483       9.3143      0.00000
    484       9.3287      0.00000
    485       9.3540      0.00000
    486       9.3581      0.00000
    487       9.3744      0.00000
    488       9.3839      0.00000
    489       9.4084      0.00000
    490       9.4185      0.00000
    491       9.4341      0.00000
    492       9.4446      0.00000
    493       9.4697      0.00000
    494       9.4914      0.00000
    495       9.5027      0.00000
    496       9.5103      0.00000
    497       9.5175      0.00000
    498       9.5330      0.00000
    499       9.5382      0.00000
    500       9.5605      0.00000
    501       9.5677      0.00000
    502       9.5751      0.00000
    503       9.5864      0.00000
    504       9.6105      0.00000
    505       9.6193      0.00000
    506       9.6294      0.00000
    507       9.6478      0.00000
    508       9.6527      0.00000
    509       9.6627      0.00000
    510       9.6861      0.00000
    511       9.6879      0.00000
    512       9.7109      0.00000
    513       9.7173      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4354      2.00000
      2     -36.4352      2.00000
      3     -36.4350      2.00000
      4     -36.3450      2.00000
      5     -36.3080      2.00000
      6     -36.2764      2.00000
      7     -36.2363      2.00000
      8     -36.0087      2.00000
      9     -35.9402      2.00000
     10     -35.9023      2.00000
     11     -35.8886      2.00000
     12     -35.8364      2.00000
     13     -35.8121      2.00000
     14     -35.7949      2.00000
     15     -35.7918      2.00000
     16     -35.7918      2.00000
     17     -35.7441      2.00000
     18     -35.7353      2.00000
     19     -35.7254      2.00000
     20     -35.7219      2.00000
     21     -35.7219      2.00000
     22     -35.5878      2.00000
     23     -35.5850      2.00000
     24     -35.5850      2.00000
     25     -35.5564      2.00000
     26     -35.5536      2.00000
     27     -35.5536      2.00000
     28     -35.4847      2.00000
     29     -35.4820      2.00000
     30     -35.4820      2.00000
     31     -18.7318      2.00000
     32     -18.6592      2.00000
     33     -18.5995      2.00000
     34     -18.4340      2.00000
     35     -18.3880      2.00000
     36     -18.3713      2.00000
     37     -18.3328      2.00000
     38     -18.3075      2.00000
     39     -18.2687      2.00000
     40     -18.1637      2.00000
     41     -18.1369      2.00000
     42     -18.0898      2.00000
     43     -18.0756      2.00000
     44     -18.0533      2.00000
     45     -18.0427      2.00000
     46     -18.0191      2.00000
     47     -17.9564      2.00000
     48     -17.8958      2.00000
     49     -17.7994      2.00000
     50     -17.7828      2.00000
     51     -17.7176      2.00000
     52     -17.6206      2.00000
     53     -17.5846      2.00000
     54     -17.5750      2.00000
     55     -17.5730      2.00000
     56     -17.5295      2.00000
     57     -17.5115      2.00000
     58     -17.4759      2.00000
     59     -17.4652      2.00000
     60     -17.4522      2.00000
     61     -17.4460      2.00000
     62     -17.4440      2.00000
     63     -17.3966      2.00000
     64     -17.3082      2.00000
     65     -17.2976      2.00000
     66     -17.2870      2.00000
     67     -17.2743      2.00000
     68     -17.2635      2.00000
     69     -17.2542      2.00000
     70     -17.2239      2.00000
     71     -17.2217      2.00000
     72     -17.1930      2.00000
     73     -17.1801      2.00000
     74     -17.1518      2.00000
     75     -17.1413      2.00000
     76     -17.1172      2.00000
     77     -17.0857      2.00000
     78     -17.0805      2.00000
     79     -17.0750      2.00000
     80     -17.0615      2.00000
     81     -17.0481      2.00000
     82     -17.0389      2.00000
     83     -17.0313      2.00000
     84     -17.0222      2.00000
     85     -17.0165      2.00000
     86     -17.0006      2.00000
     87     -16.9957      2.00000
     88     -16.9897      2.00000
     89     -16.9692      2.00000
     90     -16.9622      2.00000
     91     -16.9577      2.00000
     92     -16.9399      2.00000
     93     -16.9338      2.00000
     94     -16.9299      2.00000
     95     -16.9106      2.00000
     96     -16.8974      2.00000
     97     -16.8869      2.00000
     98     -16.8866      2.00000
     99     -16.8672      2.00000
    100     -16.8579      2.00000
    101     -16.8490      2.00000
    102     -16.8384      2.00000
    103     -16.8370      2.00000
    104     -16.8235      2.00000
    105     -16.8173      2.00000
    106     -16.8075      2.00000
    107     -16.8008      2.00000
    108     -16.7938      2.00000
    109     -16.7841      2.00000
    110     -16.7788      2.00000
    111     -16.7652      2.00000
    112     -16.7562      2.00000
    113     -16.7456      2.00000
    114     -16.7397      2.00000
    115     -16.7320      2.00000
    116     -16.7210      2.00000
    117     -16.7132      2.00000
    118     -16.6981      2.00000
    119     -16.6843      2.00000
    120     -16.6703      2.00000
    121     -16.6651      2.00000
    122     -16.6471      2.00000
    123     -16.6351      2.00000
    124     -16.6300      2.00000
    125     -16.6207      2.00000
    126     -16.6159      2.00000
    127     -16.6019      2.00000
    128     -16.5927      2.00000
    129     -16.5908      2.00000
    130     -16.5785      2.00000
    131     -16.5360      2.00000
    132     -16.5160      2.00000
    133     -16.4859      2.00000
    134     -16.4788      2.00000
    135     -16.4510      2.00000
    136     -16.4440      2.00000
    137     -16.4151      2.00000
    138     -16.3873      2.00000
    139     -15.8387      2.00000
    140     -15.8205      2.00000
    141     -15.7684      2.00000
    142     -15.7184      2.00000
    143     -15.6888      2.00000
    144     -15.6644      2.00000
    145     -15.5416      2.00000
    146     -15.5203      2.00000
    147     -15.5054      2.00000
    148     -15.4692      2.00000
    149     -15.4445      2.00000
    150     -15.4360      2.00000
    151     -15.4200      2.00000
    152     -15.4091      2.00000
    153     -15.3917      2.00000
    154     -15.3603      2.00000
    155     -15.3534      2.00000
    156     -15.3268      2.00000
    157     -15.2911      2.00000
    158     -15.2639      2.00000
    159     -15.2593      2.00000
    160     -15.2487      2.00000
    161     -15.2403      2.00000
    162     -15.2385      2.00000
    163     -15.2282      2.00000
    164     -15.2222      2.00000
    165     -15.2083      2.00000
    166     -15.2024      2.00000
    167     -15.1851      2.00000
    168     -15.1535      2.00000
    169     -15.1466      2.00000
    170     -15.1276      2.00000
    171     -15.1206      2.00000
    172     -15.0966      2.00000
    173     -15.0901      2.00000
    174     -15.0767      2.00000
    175     -15.0530      2.00000
    176     -15.0417      2.00000
    177     -15.0295      2.00000
    178     -15.0197      2.00000
    179     -15.0037      2.00000
    180     -14.9811      2.00000
    181     -14.9652      2.00000
    182     -14.9575      2.00000
    183     -14.9382      2.00000
    184     -14.9288      2.00000
    185     -14.9157      2.00000
    186     -14.8967      2.00000
    187     -14.8966      2.00000
    188     -14.8835      2.00000
    189     -14.8696      2.00000
    190     -14.8363      2.00000
    191     -14.8120      2.00000
    192     -14.8011      2.00000
    193     -14.7744      2.00000
    194     -14.7063      2.00000
    195     -14.6139      2.00000
    196     -14.5713      2.00000
    197     -14.5022      2.00000
    198      -5.4954      2.00000
    199      -5.4053      2.00000
    200      -5.3486      2.00000
    201      -5.1416      2.00000
    202      -5.1141      2.00000
    203      -5.0360      2.00000
    204      -5.0157      2.00000
    205      -5.0027      2.00000
    206      -4.9738      2.00000
    207      -4.9248      2.00000
    208      -4.8414      2.00000
    209      -4.8313      2.00000
    210      -4.7905      2.00000
    211      -4.7420      2.00000
    212      -4.7180      2.00000
    213      -4.7033      2.00000
    214      -4.6452      2.00000
    215      -4.5782      2.00000
    216      -3.6414      2.00000
    217      -3.4576      2.00000
    218      -3.3610      2.00000
    219      -3.3043      2.00000
    220      -3.1936      2.00000
    221      -3.1791      2.00000
    222      -3.1659      2.00000
    223      -3.1398      2.00000
    224      -3.1256      2.00000
    225      -3.0722      2.00000
    226      -3.0464      2.00000
    227      -3.0265      2.00000
    228      -3.0206      2.00000
    229      -3.0066      2.00000
    230      -2.9862      2.00000
    231      -2.9623      2.00000
    232      -2.9504      2.00000
    233      -2.9173      2.00000
    234      -2.8914      2.00000
    235      -2.8438      2.00000
    236      -2.8247      2.00000
    237      -2.8076      2.00000
    238      -2.7841      2.00000
    239      -2.7795      2.00000
    240      -2.7674      2.00000
    241      -2.7529      2.00000
    242      -2.7318      2.00000
    243      -2.7308      2.00000
    244      -2.7185      2.00000
    245      -2.6898      2.00000
    246      -2.6621      2.00000
    247      -2.6378      2.00000
    248      -2.6331      2.00000
    249      -2.6251      2.00000
    250      -2.6067      2.00000
    251      -2.5910      2.00000
    252      -2.5551      2.00000
    253      -2.5371      2.00000
    254      -2.5241      2.00000
    255      -2.4857      2.00000
    256      -2.4662      2.00000
    257      -2.4422      2.00000
    258      -2.4303      2.00000
    259      -2.4138      2.00000
    260      -2.3814      2.00000
    261      -2.3754      2.00000
    262      -2.3678      2.00000
    263      -2.3229      2.00000
    264      -2.3063      2.00000
    265      -2.2626      2.00000
    266      -2.2480      2.00000
    267      -2.2305      2.00000
    268      -2.2180      2.00000
    269      -2.1844      2.00000
    270      -2.1595      2.00000
    271      -2.1266      2.00000
    272      -2.0696      2.00000
    273      -1.9522      2.00000
    274      -1.6556      2.00000
    275      -1.3278      2.00000
    276      -1.2621      2.00000
    277      -1.1843      2.00000
    278      -1.1298      2.00000
    279      -1.1237      2.00000
    280      -1.0563      2.00000
    281      -1.0070      2.00000
    282      -0.9559      2.00000
    283      -0.9100      2.00000
    284      -0.8968      2.00000
    285      -0.8459      2.00000
    286      -0.8362      2.00000
    287      -0.8111      2.00000
    288      -0.8045      2.00000
    289      -0.8009      2.00000
    290      -0.7763      2.00000
    291      -0.7658      2.00000
    292      -0.7352      2.00000
    293      -0.7239      2.00000
    294      -0.7058      2.00000
    295      -0.6886      2.00000
    296      -0.6746      2.00000
    297      -0.6553      2.00000
    298      -0.6278      2.00000
    299      -0.6029      2.00000
    300      -0.5913      2.00000
    301      -0.5829      2.00000
    302      -0.5477      2.00000
    303      -0.5390      2.00000
    304      -0.5231      2.00000
    305      -0.5016      2.00000
    306      -0.4810      2.00000
    307      -0.4394      2.00000
    308      -0.4302      2.00000
    309      -0.4244      2.00000
    310      -0.4160      2.00000
    311      -0.3914      2.00000
    312      -0.3778      2.00000
    313      -0.3659      2.00000
    314      -0.3550      2.00000
    315      -0.3433      2.00000
    316      -0.3309      2.00000
    317      -0.3151      2.00000
    318      -0.3004      2.00000
    319      -0.2892      2.00000
    320      -0.2785      2.00000
    321      -0.2637      2.00000
    322      -0.2507      2.00000
    323      -0.2386      2.00000
    324      -0.2237      2.00000
    325      -0.2045      2.00000
    326      -0.1934      2.00000
    327      -0.1769      2.00000
    328      -0.1682      2.00000
    329      -0.1663      2.00000
    330      -0.1285      2.00000
    331      -0.0991      2.00000
    332      -0.0607      2.00000
    333      -0.0424      2.00000
    334      -0.0379      2.00000
    335      -0.0319      2.00000
    336      -0.0114      2.00000
    337       0.0170      2.00000
    338       0.0253      2.00000
    339       0.0378      2.00000
    340       0.0725      2.00000
    341       0.1031      2.00000
    342       0.1242      2.00000
    343       0.1525      2.00000
    344       0.1646      2.00000
    345       0.1846      2.00000
    346       0.1950      2.00000
    347       0.2148      2.00000
    348       0.2296      2.00000
    349       0.2692      2.00000
    350       0.2939      2.00000
    351       0.3010      2.00000
    352       0.3385      2.00000
    353       0.3649      2.00000
    354       0.3812      2.00000
    355       0.4089      2.00000
    356       0.4329      2.00000
    357       0.4490      2.00000
    358       0.4829      2.00000
    359       0.5059      2.00000
    360       0.5154      2.00000
    361       0.6042      2.00000
    362       0.6128      2.00000
    363       0.6382      2.00000
    364       0.6597      2.00000
    365       0.6756      2.00000
    366       0.7314      2.00000
    367       0.7746      2.00000
    368       0.8369      2.00000
    369       0.8568      2.00000
    370       0.8739      2.00000
    371       0.8920      2.00000
    372       0.9448      2.00000
    373       0.9534      2.00000
    374       0.9658      2.00000
    375       1.0066      2.00000
    376       1.0410      2.00000
    377       1.0620      2.00000
    378       1.0653      2.00000
    379       1.0798      2.00000
    380       1.1217      2.00000
    381       1.1368      2.00000
    382       1.1513      2.00000
    383       1.1872      2.00000
    384       1.1916      2.00000
    385       1.2075      2.00000
    386       1.2196      2.00000
    387       1.2253      2.00000
    388       1.2352      2.00000
    389       1.2485      2.00000
    390       1.2782      2.00000
    391       1.2843      2.00000
    392       1.2999      2.00000
    393       1.3249      2.00000
    394       1.3438      2.00000
    395       1.3520      2.00000
    396       1.3567      2.00000
    397       1.3735      2.00000
    398       1.3880      2.00000
    399       1.3982      2.00000
    400       1.4196      2.00000
    401       1.4297      2.00000
    402       1.4380      2.00000
    403       1.4577      2.00000
    404       1.4667      2.00000
    405       1.4744      2.00000
    406       1.4918      2.00000
    407       1.5161      2.00000
    408       1.5309      2.00000
    409       1.5543      2.00000
    410       1.5673      2.00000
    411       1.5778      2.00000
    412       1.5836      2.00000
    413       1.6018      2.00000
    414       1.6224      2.00000
    415       1.6502      2.00000
    416       1.6694      2.00000
    417       1.6820      2.00000
    418       1.6992      2.00000
    419       1.7192      2.00000
    420       1.7395      2.00000
    421       1.7571      2.00000
    422       1.7773      2.00000
    423       1.7939      2.00000
    424       1.8385      2.00000
    425       1.8895      2.00000
    426       1.9207      2.00000
    427       1.9513      2.00000
    428       2.0005      2.00000
    429       6.2958      0.00000
    430       7.7155      0.00000
    431       7.8646      0.00000
    432       7.9048      0.00000
    433       7.9157      0.00000
    434       8.0539      0.00000
    435       8.1571      0.00000
    436       8.2412      0.00000
    437       8.2751      0.00000
    438       8.3230      0.00000
    439       8.3872      0.00000
    440       8.4082      0.00000
    441       8.4934      0.00000
    442       8.5093      0.00000
    443       8.5217      0.00000
    444       8.5732      0.00000
    445       8.6104      0.00000
    446       8.6239      0.00000
    447       8.6451      0.00000
    448       8.6563      0.00000
    449       8.6784      0.00000
    450       8.6940      0.00000
    451       8.7340      0.00000
    452       8.7919      0.00000
    453       8.7964      0.00000
    454       8.8184      0.00000
    455       8.8422      0.00000
    456       8.8615      0.00000
    457       8.8758      0.00000
    458       8.8977      0.00000
    459       8.9086      0.00000
    460       8.9314      0.00000
    461       8.9430      0.00000
    462       8.9574      0.00000
    463       8.9887      0.00000
    464       9.0104      0.00000
    465       9.0285      0.00000
    466       9.0455      0.00000
    467       9.0679      0.00000
    468       9.0949      0.00000
    469       9.1112      0.00000
    470       9.1189      0.00000
    471       9.1345      0.00000
    472       9.1533      0.00000
    473       9.1669      0.00000
    474       9.1788      0.00000
    475       9.2017      0.00000
    476       9.2256      0.00000
    477       9.2276      0.00000
    478       9.2420      0.00000
    479       9.2591      0.00000
    480       9.2874      0.00000
    481       9.2939      0.00000
    482       9.3064      0.00000
    483       9.3143      0.00000
    484       9.3287      0.00000
    485       9.3540      0.00000
    486       9.3581      0.00000
    487       9.3744      0.00000
    488       9.3839      0.00000
    489       9.4084      0.00000
    490       9.4185      0.00000
    491       9.4341      0.00000
    492       9.4446      0.00000
    493       9.4697      0.00000
    494       9.4914      0.00000
    495       9.5027      0.00000
    496       9.5103      0.00000
    497       9.5175      0.00000
    498       9.5330      0.00000
    499       9.5382      0.00000
    500       9.5605      0.00000
    501       9.5677      0.00000
    502       9.5751      0.00000
    503       9.5864      0.00000
    504       9.6105      0.00000
    505       9.6193      0.00000
    506       9.6294      0.00000
    507       9.6478      0.00000
    508       9.6527      0.00000
    509       9.6627      0.00000
    510       9.6862      0.00000
    511       9.6879      0.00000
    512       9.7110      0.00000
    513       9.7174      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
 12.340 -15.028   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.028  18.320  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.519   0.026   0.020  10.242  -0.035  -0.027
 -0.065   0.083   0.026  -8.598  -0.053  -0.035  10.346   0.071
 -0.043   0.054   0.020  -0.053  -8.550  -0.027   0.071  10.282
 -0.029   0.037  10.242  -0.035  -0.027 -12.161   0.047   0.036
  0.082  -0.105  -0.035  10.346   0.071   0.047 -12.301  -0.095
  0.054  -0.069  -0.027   0.071  10.282   0.036  -0.095 -12.215
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.153  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16636.08193-16636.09296-15279.15450    -0.00246    -0.00148    -0.00086
  Hartree  5681.68120  5681.67350  6409.04788    -0.00096    -0.00072    -0.00025
  E(xc)   -4017.21172 -4017.21188 -4012.34900    -0.00012    -0.00000    -0.00000
  Local   -2175.87220 -2175.85611 -4200.06580     0.00070     0.00213     0.00115
  n-local -2152.57614 -2152.57558 -2169.11273     0.00131    -0.00005    -0.00002
  augment  1156.38188  1156.38396  1158.80023     0.00086     0.00001    -0.00001
  Kinetic 14973.80226 14973.80096 14924.04508    -0.00051     0.00015    -0.00004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.89686   -49.89833   -48.80903    -0.00117     0.00005    -0.00002
  in kB     -48.79280   -48.79423   -47.72904    -0.00115     0.00005    -0.00002
  external pressure =      -48.44 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 0.433E+01 0.107E+03   -.111E+03 0.513E+01 -.134E+03   0.175E+02 -.946E+01 0.267E+02   0.173E-03 0.576E-04 -.487E-03
   0.971E+02 0.105E+02 0.730E+02   -.115E+03 -.173E+01 -.101E+03   0.183E+02 -.873E+01 0.275E+02   0.285E-04 -.918E-04 0.696E-03
   0.131E+03 0.156E+02 0.127E+03   -.148E+03 -.519E+01 -.153E+03   0.172E+02 -.104E+02 0.256E+02   0.398E-04 0.495E-04 -.473E-04
   -.869E+02 0.284E+01 -.124E+03   0.103E+03 -.139E+02 0.151E+03   -.159E+02 0.110E+02 -.266E+02   0.102E-04 -.563E-04 0.663E-03
   -.152E+03 -.104E+02 -.750E+02   0.170E+03 0.561E+00 0.103E+03   -.180E+02 0.980E+01 -.278E+02   0.458E-04 0.164E-03 -.193E-03
   -.875E+02 -.173E+01 -.902E+02   0.104E+03 -.874E+01 0.118E+03   -.165E+02 0.105E+02 -.276E+02   -.197E-03 -.734E-04 -.830E-03
   -.506E+02 0.790E+02 0.107E+03   0.511E+02 -.988E+02 -.134E+03   -.545E+00 0.199E+02 0.267E+02   -.136E-03 0.121E-03 -.487E-03
   -.576E+02 0.788E+02 0.729E+02   0.592E+02 -.991E+02 -.101E+03   -.159E+01 0.202E+02 0.275E+02   0.655E-04 0.705E-04 0.696E-03
   -.790E+02 0.106E+03 0.127E+03   0.786E+02 -.126E+03 -.153E+03   0.452E+00 0.201E+02 0.256E+02   -.608E-04 0.980E-05 -.473E-04
   0.410E+02 -.767E+02 -.124E+03   -.394E+02 0.960E+02 0.151E+03   -.160E+01 -.193E+02 -.266E+02   0.440E-04 0.360E-04 0.662E-03
   0.848E+02 -.126E+03 -.750E+02   -.853E+02 0.147E+03 0.103E+03   0.495E+00 -.205E+02 -.278E+02   -.164E-03 -.426E-04 -.192E-03
   0.452E+02 -.749E+02 -.902E+02   -.444E+02 0.945E+02 0.118E+03   -.794E+00 -.196E+02 -.276E+02   0.163E-03 -.134E-03 -.830E-03
   -.431E+02 -.833E+02 0.107E+03   0.600E+02 0.937E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   -.373E-04 -.179E-03 -.487E-03
   -.395E+02 -.893E+02 0.729E+02   0.562E+02 0.101E+03 -.101E+03   -.167E+02 -.115E+02 0.275E+02   -.945E-04 0.215E-04 0.696E-03
   -.520E+02 -.121E+03 0.127E+03   0.696E+02 0.131E+03 -.153E+03   -.176E+02 -.966E+01 0.256E+02   0.220E-04 -.590E-04 -.474E-04
   0.459E+02 0.738E+02 -.124E+03   -.634E+02 -.821E+02 0.151E+03   0.175E+02 0.827E+01 -.266E+02   -.541E-04 0.194E-04 0.663E-03
   0.669E+02 0.137E+03 -.750E+02   -.843E+02 -.147E+03 0.103E+03   0.175E+02 0.107E+02 -.278E+02   0.119E-03 -.120E-03 -.192E-03
   0.422E+02 0.766E+02 -.902E+02   -.596E+02 -.857E+02 0.118E+03   0.173E+02 0.909E+01 -.276E+02   0.348E-04 0.207E-03 -.830E-03
   -.938E+02 -.586E+01 0.907E+02   0.112E+03 -.331E+01 -.118E+03   -.178E+02 0.917E+01 0.271E+02   -.261E-03 -.932E-04 0.893E-03
   -.148E+03 -.101E+02 0.640E+02   0.166E+03 0.128E+01 -.914E+02   -.187E+02 0.883E+01 0.273E+02   -.502E-04 0.530E-04 0.543E-04
   -.927E+02 -.106E+01 0.128E+03   0.110E+03 -.867E+01 -.154E+03   -.171E+02 0.973E+01 0.264E+02   0.403E-04 0.219E-05 -.681E-03
   0.875E+02 0.170E+00 -.107E+03   -.104E+03 0.105E+02 0.134E+03   0.163E+02 -.107E+02 -.271E+02   0.186E-03 0.836E-04 0.634E-03
   0.116E+03 0.927E+01 -.128E+03   -.132E+03 0.217E+01 0.154E+03   0.161E+02 -.114E+02 -.262E+02   0.528E-05 0.741E-04 0.325E-04
   0.923E+02 0.739E+01 -.705E+02   -.110E+03 0.261E+01 0.987E+02   0.172E+02 -.100E+02 -.281E+02   0.676E-04 -.454E-04 -.759E-03
   0.520E+02 -.783E+02 0.907E+02   -.530E+02 0.984E+02 -.118E+03   0.958E+00 -.200E+02 0.271E+02   0.211E-03 -.179E-03 0.893E-03
   0.825E+02 -.123E+03 0.640E+02   -.842E+02 0.143E+03 -.914E+02   0.171E+01 -.206E+02 0.273E+02   -.198E-04 -.697E-04 0.546E-04
   0.472E+02 -.797E+02 0.128E+03   -.474E+02 0.994E+02 -.154E+03   0.147E+00 -.197E+02 0.264E+02   -.216E-04 0.335E-04 -.681E-03
   -.439E+02 0.757E+02 -.107E+03   0.428E+02 -.951E+02 0.134E+03   0.113E+01 0.195E+02 -.271E+02   -.165E-03 0.119E-03 0.634E-03
   -.659E+02 0.956E+02 -.128E+03   0.640E+02 -.115E+03 0.154E+03   0.185E+01 0.197E+02 -.262E+02   -.652E-04 -.324E-04 0.330E-04
   -.526E+02 0.763E+02 -.705E+02   0.525E+02 -.962E+02 0.987E+02   0.764E-01 0.199E+02 -.281E+02   0.603E-05 0.819E-04 -.759E-03
   0.419E+02 0.842E+02 0.907E+02   -.587E+02 -.950E+02 -.118E+03   0.168E+02 0.108E+02 0.271E+02   0.491E-04 0.272E-03 0.893E-03
   0.650E+02 0.133E+03 0.640E+02   -.820E+02 -.145E+03 -.914E+02   0.170E+02 0.118E+02 0.273E+02   0.704E-04 0.180E-04 0.542E-04
   0.454E+02 0.808E+02 0.128E+03   -.624E+02 -.908E+02 -.154E+03   0.170E+02 0.998E+01 0.264E+02   -.190E-04 -.361E-04 -.682E-03
   -.436E+02 -.758E+02 -.107E+03   0.610E+02 0.846E+02 0.134E+03   -.174E+02 -.876E+01 -.271E+02   -.211E-04 -.203E-03 0.634E-03
   -.498E+02 -.105E+03 -.128E+03   0.678E+02 0.113E+03 0.154E+03   -.180E+02 -.824E+01 -.262E+02   0.601E-04 -.415E-04 0.331E-04
   -.398E+02 -.837E+02 -.705E+02   0.570E+02 0.936E+02 0.987E+02   -.172E+02 -.987E+01 -.281E+02   -.735E-04 -.365E-04 -.759E-03
   -.636E+02 -.243E+02 0.829E+00   0.894E+02 0.435E+02 -.770E+00   -.258E+02 -.192E+02 -.611E-01   -.637E-04 0.495E-04 0.610E-04
   -.672E+02 -.218E+02 -.337E+02   0.932E+02 0.408E+02 0.338E+02   -.259E+02 -.189E+02 -.755E-01   -.262E-03 0.355E-04 0.137E-03
   -.684E+02 -.188E+02 0.343E+02   0.945E+02 0.375E+02 -.343E+02   -.260E+02 -.187E+02 0.524E-02   -.336E-03 0.309E-04 -.294E-03
   0.638E+02 0.238E+02 -.160E+02   -.896E+02 -.429E+02 0.160E+02   0.258E+02 0.191E+02 -.339E-01   -.483E-04 -.688E-04 0.839E-03
   0.541E+02 0.174E+02 -.262E+01   -.780E+02 -.391E+02 0.269E+01   0.239E+02 0.218E+02 -.680E-01   -.561E-05 0.204E-03 -.150E-04
   0.633E+02 0.232E+02 0.171E+02   -.890E+02 -.423E+02 -.169E+02   0.257E+02 0.191E+02 -.221E+00   -.205E-04 -.503E-04 -.837E-03
   0.529E+02 -.429E+02 0.829E+00   -.824E+02 0.557E+02 -.771E+00   0.295E+02 -.127E+02 -.611E-01   -.110E-04 -.807E-04 0.610E-04
   0.525E+02 -.473E+02 -.337E+02   -.819E+02 0.603E+02 0.338E+02   0.294E+02 -.130E+02 -.755E-01   0.996E-04 -.246E-03 0.137E-03
   0.505E+02 -.499E+02 0.343E+02   -.797E+02 0.631E+02 -.343E+02   0.292E+02 -.132E+02 0.527E-02   0.140E-03 -.309E-03 -.294E-03
   -.525E+02 0.433E+02 -.160E+02   0.820E+02 -.561E+02 0.160E+02   -.294E+02 0.128E+02 -.338E-01   0.832E-04 -.811E-05 0.839E-03
   -.421E+02 0.382E+02 -.262E+01   0.729E+02 -.479E+02 0.269E+01   -.308E+02 0.977E+01 -.680E-01   -.176E-03 -.107E-03 -.152E-04
   -.517E+02 0.432E+02 0.171E+02   0.812E+02 -.559E+02 -.169E+02   -.294E+02 0.127E+02 -.220E+00   0.531E-04 0.706E-05 -.837E-03
   0.107E+02 0.673E+02 0.829E+00   -.700E+01 -.992E+02 -.770E+00   -.372E+01 0.319E+02 -.612E-01   0.751E-04 0.303E-04 0.612E-04
   0.147E+02 0.691E+02 -.337E+02   -.113E+02 -.101E+03 0.338E+02   -.343E+01 0.319E+02 -.755E-01   0.164E-03 0.210E-03 0.137E-03
   0.180E+02 0.686E+02 0.343E+02   -.147E+02 -.101E+03 -.343E+02   -.321E+01 0.319E+02 0.530E-02   0.196E-03 0.276E-03 -.294E-03
   -.113E+02 -.672E+02 -.160E+02   0.762E+01 0.990E+02 0.160E+02   0.365E+01 -.319E+02 -.338E-01   -.341E-04 0.758E-04 0.839E-03
   -.120E+02 -.555E+02 -.262E+01   0.507E+01 0.871E+02 0.269E+01   0.693E+01 -.315E+02 -.680E-01   0.181E-03 -.977E-04 -.153E-04
   -.115E+02 -.664E+02 0.171E+02   0.783E+01 0.983E+02 -.169E+02   0.368E+01 -.318E+02 -.221E+00   -.324E-04 0.422E-04 -.837E-03
   -.860E+02 0.133E+02 0.335E+01   0.114E+03 0.156E+01 -.404E+01   -.285E+02 -.148E+02 0.699E+00   -.448E-04 0.126E-04 0.720E-04
   -.881E+02 0.175E+02 -.234E+02   0.117E+03 -.259E+01 0.219E+02   -.285E+02 -.149E+02 0.159E+01   -.168E-03 0.151E-03 0.440E-04
   -.904E+02 0.204E+02 0.288E+02   0.119E+03 -.557E+01 -.286E+02   -.288E+02 -.148E+02 -.212E+00   -.212E-03 0.118E-03 -.188E-03
   0.861E+02 -.125E+02 -.141E+02   -.115E+03 -.235E+01 0.131E+02   0.285E+02 0.148E+02 0.992E+00   0.689E-04 -.480E-04 0.791E-03
   0.700E+02 0.903E+01 -.126E+01   -.960E+02 -.252E+02 0.793E+00   0.259E+02 0.162E+02 0.473E+00   0.629E-04 0.119E-03 0.794E-04
   0.857E+02 -.120E+02 0.216E+02   -.114E+03 -.289E+01 -.221E+02   0.284E+02 0.149E+02 0.448E+00   0.541E-04 0.467E-05 -.743E-03
   0.315E+02 -.811E+02 0.335E+01   -.586E+02 0.984E+02 -.404E+01   0.271E+02 -.172E+02 0.699E+00   0.124E-04 -.459E-04 0.717E-04
   0.289E+02 -.850E+02 -.234E+02   -.561E+02 0.102E+03 0.219E+02   0.271E+02 -.173E+02 0.159E+01   -.465E-04 -.222E-03 0.438E-04
   0.276E+02 -.885E+02 0.288E+02   -.548E+02 0.106E+03 -.286E+02   0.272E+02 -.175E+02 -.212E+00   0.470E-05 -.244E-03 -.187E-03
   -.323E+02 0.808E+02 -.141E+02   0.594E+02 -.981E+02 0.131E+02   -.271E+02 0.173E+02 0.992E+00   0.715E-05 0.834E-04 0.791E-03
   -.428E+02 0.561E+02 -.126E+01   0.698E+02 -.705E+02 0.793E+00   -.270E+02 0.143E+02 0.473E+00   -.133E-03 -.640E-05 0.797E-04
   -.325E+02 0.802E+02 0.216E+02   0.596E+02 -.974E+02 -.221E+02   -.271E+02 0.172E+02 0.448E+00   -.314E-04 0.442E-04 -.743E-03
   0.545E+02 0.679E+02 0.335E+01   -.559E+02 -.999E+02 -.404E+01   0.138E+01 0.321E+02 0.699E+00   0.330E-04 0.330E-04 0.718E-04
   0.592E+02 0.676E+02 -.234E+02   -.606E+02 -.997E+02 0.219E+02   0.141E+01 0.322E+02 0.159E+01   0.214E-03 0.696E-04 0.444E-04
   0.629E+02 0.681E+02 0.288E+02   -.644E+02 -.100E+03 -.286E+02   0.156E+01 0.323E+02 -.212E+00   0.207E-03 0.124E-03 -.187E-03
   -.539E+02 -.684E+02 -.141E+02   0.553E+02 0.100E+03 0.131E+02   -.142E+01 -.321E+02 0.992E+00   -.759E-04 -.351E-04 0.791E-03
   -.272E+02 -.652E+02 -.126E+01   0.261E+02 0.957E+02 0.794E+00   0.107E+01 -.305E+02 0.473E+00   0.716E-04 -.113E-03 0.796E-04
   -.532E+02 -.682E+02 0.216E+02   0.546E+02 0.100E+03 -.221E+02   -.136E+01 -.321E+02 0.448E+00   -.230E-04 -.494E-04 -.743E-03
   -.228E-03 -.521E-03 0.295E+02   0.186E-03 0.560E-03 -.624E+02   0.439E-04 -.400E-04 0.329E+02   -.292E-06 0.336E-06 0.105E-03
   0.439E-03 -.184E-03 0.105E+03   -.462E-03 0.186E-03 -.137E+03   0.212E-04 -.444E-05 0.327E+02   -.412E-06 0.133E-05 -.778E-04
   0.287E-03 0.517E-03 0.905E+01   -.259E-03 -.566E-03 -.420E+02   -.298E-04 0.485E-04 0.329E+02   -.684E-06 0.328E-06 0.128E-02
   0.964E-04 -.721E-03 -.420E+02   -.115E-03 0.705E-03 0.861E+01   0.148E-04 0.200E-04 0.334E+02   -.141E-05 0.978E-06 0.372E-03
   0.291E-03 0.389E-03 0.484E+02   -.307E-03 -.387E-03 -.811E+02   0.189E-04 -.105E-05 0.327E+02   0.237E-07 0.703E-06 -.135E-02
   0.108E+03 0.479E+02 0.532E+01   -.106E+03 -.487E+02 -.525E+01   -.196E+01 0.770E+00 -.754E-01   0.247E-03 0.231E-03 0.427E-04
   0.117E+03 0.586E+02 -.791E+02   -.115E+03 -.593E+02 0.783E+02   -.186E+01 0.753E+00 0.726E+00   0.178E-04 -.993E-05 0.412E-03
   0.126E+03 0.654E+02 0.992E+02   -.124E+03 -.664E+02 -.982E+02   -.177E+01 0.989E+00 -.950E+00   0.477E-04 -.794E-04 -.682E-03
   -.108E+03 -.481E+02 -.315E+02   0.106E+03 0.489E+02 0.311E+02   0.200E+01 -.762E+00 0.379E+00   -.694E-04 -.285E-03 0.180E-02
   -.145E+03 -.184E+03 -.113E+02   0.142E+03 0.182E+03 0.113E+02   0.302E+01 0.229E+01 -.378E-02   0.110E-03 -.146E-04 0.308E-04
   -.107E+03 -.474E+02 0.419E+02   0.105E+03 0.481E+02 -.414E+02   0.201E+01 -.766E+00 -.512E+00   -.613E-04 -.244E-03 -.168E-02
   -.953E+02 0.692E+02 0.532E+01   0.950E+02 -.671E+02 -.525E+01   0.314E+00 -.209E+01 -.754E-01   -.324E-03 0.989E-04 0.435E-04
   -.109E+03 0.717E+02 -.791E+02   0.109E+03 -.697E+02 0.783E+02   0.276E+00 -.198E+01 0.726E+00   0.485E-06 0.228E-04 0.412E-03
   -.120E+03 0.765E+02 0.992E+02   0.120E+03 -.744E+02 -.982E+02   0.290E-01 -.203E+01 -.950E+00   0.459E-04 0.848E-04 -.682E-03
   0.956E+02 -.692E+02 -.315E+02   -.952E+02 0.671E+02 0.311E+02   -.341E+00 0.211E+01 0.379E+00   0.281E-03 0.844E-04 0.180E-02
   0.232E+03 -.330E+02 -.113E+02   -.228E+03 0.316E+02 0.113E+02   -.350E+01 0.147E+01 -.379E-02   -.438E-04 0.106E-03 0.310E-04
   0.947E+02 -.693E+02 0.419E+02   -.944E+02 0.672E+02 -.414E+02   -.342E+00 0.213E+01 -.512E+00   0.242E-03 0.693E-04 -.168E-02
   -.123E+02 -.117E+03 0.532E+01   0.106E+02 0.116E+03 -.525E+01   0.165E+01 0.131E+01 -.754E-01   0.764E-04 -.330E-03 0.427E-04
   -.760E+01 -.130E+03 -.791E+02   0.602E+01 0.129E+03 0.783E+02   0.158E+01 0.123E+01 0.726E+00   -.201E-04 -.113E-04 0.411E-03
   -.638E+01 -.142E+03 0.992E+02   0.463E+01 0.141E+03 -.982E+02   0.174E+01 0.104E+01 -.950E+00   -.937E-04 -.255E-05 -.680E-03
   0.122E+02 0.117E+03 -.315E+02   -.105E+02 -.116E+03 0.311E+02   -.166E+01 -.135E+01 0.379E+00   -.213E-03 0.202E-03 0.180E-02
   -.874E+02 0.217E+03 -.113E+02   0.869E+02 -.214E+03 0.113E+02   0.476E+00 -.376E+01 -.378E-02   -.669E-04 -.879E-04 0.316E-04
   0.127E+02 0.117E+03 0.419E+02   -.110E+02 -.115E+03 -.414E+02   -.167E+01 -.136E+01 -.512E+00   -.181E-03 0.176E-03 -.168E-02
   0.107E-03 0.444E-03 -.110E+03   -.127E-03 -.434E-03 0.109E+03   0.118E-04 -.832E-05 0.554E+00   0.469E-06 -.773E-06 0.796E-03
   -.197E-03 -.774E-04 0.915E+01   0.210E-03 0.792E-04 -.785E+01   -.637E-05 -.143E-05 -.130E+01   0.176E-06 -.872E-06 -.564E-03
   0.116E-02 0.459E-03 -.327E+02   -.113E-02 -.450E-03 0.330E+02   -.249E-04 -.434E-05 -.350E+00   -.467E-07 -.679E-06 -.125E-02
   -.116E-02 -.822E-04 0.107E+01   0.113E-02 0.100E-03 -.195E+01   0.284E-04 -.160E-04 0.882E+00   0.393E-07 -.713E-06 0.962E-03
   -.287E-03 -.140E-03 0.102E+03   0.255E-03 0.127E-03 -.101E+03   0.245E-04 0.756E-05 -.113E+01   0.410E-06 -.654E-06 -.536E-03
   -.159E-02 0.442E-03 0.722E+02   0.157E-02 -.414E-03 -.721E+02   0.213E-04 -.276E-04 -.149E+00   -.295E-07 -.289E-06 -.116E-02
   -.602E-03 -.637E-03 -.723E+02   0.590E-03 0.621E-03 0.722E+02   0.118E-04 0.158E-04 0.187E+00   0.357E-06 -.546E-06 0.144E-02
   0.186E-03 -.885E-04 -.106E+03   -.192E-03 0.907E-04 0.105E+03   0.133E-05 0.348E-05 0.101E+01   0.382E-06 -.613E-06 0.429E-03
   -.118E-02 0.836E-03 0.856E+00   0.115E-02 -.814E-03 0.498E-01   0.293E-04 -.316E-04 -.901E+00   0.409E-07 -.178E-06 -.109E-02
   0.142E-02 0.213E-03 0.333E+02   -.140E-02 -.228E-03 -.337E+02   -.190E-04 0.157E-04 0.405E+00   0.147E-06 0.216E-07 0.151E-02
   0.485E-03 -.582E-03 -.137E+02   -.475E-03 0.572E-03 0.125E+02   -.142E-04 0.126E-04 0.119E+01   0.625E-06 -.867E-06 0.439E-03
   0.709E-03 -.106E-04 0.111E+03   -.674E-03 0.852E-06 -.111E+03   -.322E-04 0.136E-04 -.553E+00   -.944E-06 -.124E-05 -.878E-03
   0.952E+01 0.416E+02 0.161E+01   -.105E+02 -.408E+02 -.147E+01   0.100E+01 -.719E+00 -.137E+00   0.140E-04 0.113E-03 0.896E-04
   0.147E+02 0.459E+02 -.245E+02   -.156E+02 -.450E+02 0.243E+02   0.970E+00 -.822E+00 0.224E+00   -.167E-03 0.150E-03 0.252E-03
   0.161E+02 0.479E+02 0.272E+02   -.170E+02 -.470E+02 -.266E+02   0.919E+00 -.892E+00 -.563E+00   -.221E-03 0.224E-03 -.391E-03
   -.941E+01 -.413E+02 -.132E+02   0.104E+02 0.405E+02 0.131E+02   -.986E+00 0.774E+00 0.124E+00   -.111E-03 -.630E-05 0.106E-02
   -.386E+02 -.291E+02 -.223E+01   0.408E+02 0.285E+02 0.242E+01   -.219E+01 0.612E+00 -.197E+00   -.140E-03 0.128E-03 -.262E-04
   -.961E+01 -.411E+02 0.172E+02   0.106E+02 0.403E+02 -.168E+02   -.102E+01 0.799E+00 -.369E+00   -.587E-04 0.394E-05 -.924E-03
   -.408E+02 -.125E+02 0.161E+01   0.406E+02 0.113E+02 -.147E+01   0.121E+00 0.123E+01 -.137E+00   -.105E-03 -.448E-04 0.895E-04
   -.471E+02 -.102E+02 -.245E+02   0.468E+02 0.899E+01 0.243E+02   0.227E+00 0.125E+01 0.224E+00   -.453E-04 -.220E-03 0.252E-03
   -.495E+02 -.998E+01 0.272E+02   0.492E+02 0.873E+01 -.266E+02   0.313E+00 0.124E+01 -.563E+00   -.816E-04 -.305E-03 -.391E-03
   0.405E+02 0.125E+02 -.132E+02   -.403E+02 -.112E+02 0.131E+02   -.177E+00 -.124E+01 0.124E+00   0.618E-04 -.938E-04 0.106E-02
   0.445E+02 -.189E+02 -.223E+01   -.451E+02 0.211E+02 0.242E+01   0.567E+00 -.221E+01 -.197E+00   -.397E-04 -.186E-03 -.254E-04
   0.404E+02 0.122E+02 0.172E+02   -.402E+02 -.109E+02 -.168E+02   -.181E+00 -.128E+01 -.369E+00   0.266E-04 -.530E-04 -.924E-03
   0.312E+02 -.290E+02 0.161E+01   -.301E+02 0.295E+02 -.147E+01   -.112E+01 -.509E+00 -.137E+00   0.910E-04 -.691E-04 0.894E-04
   0.324E+02 -.356E+02 -.245E+02   -.312E+02 0.360E+02 0.243E+02   -.120E+01 -.429E+00 0.224E+00   0.212E-03 0.695E-04 0.252E-03
   0.334E+02 -.379E+02 0.272E+02   -.322E+02 0.383E+02 -.266E+02   -.123E+01 -.350E+00 -.563E+00   0.305E-03 0.796E-04 -.391E-03
   -.311E+02 0.288E+02 -.132E+02   0.299E+02 -.293E+02 0.131E+02   0.116E+01 0.467E+00 0.124E+00   0.499E-04 0.999E-04 0.106E-02
   -.591E+01 0.480E+02 -.223E+01   0.428E+01 -.496E+02 0.242E+01   0.163E+01 0.159E+01 -.197E+00   0.180E-03 0.573E-04 -.261E-04
   -.308E+02 0.289E+02 0.172E+02   0.296E+02 -.294E+02 -.168E+02   0.120E+01 0.486E+00 -.369E+00   0.325E-04 0.488E-04 -.924E-03
   0.238E-04 0.277E-04 -.787E+02   -.331E-04 -.270E-04 0.866E+02   0.870E-05 -.188E-05 -.788E+01   -.144E-06 0.762E-07 0.118E-03
   0.349E-04 -.166E-03 -.955E+02   -.200E-04 0.175E-03 0.103E+03   -.122E-04 -.950E-05 -.788E+01   -.219E-06 0.215E-06 0.944E-05
   0.187E-05 0.113E-03 -.731E+02   -.658E-05 -.123E-03 0.810E+02   0.345E-05 0.875E-05 -.784E+01   0.470E-08 0.112E-06 -.101E-03
   -.390E-04 -.710E-04 -.762E+02   0.527E-04 0.717E-04 0.841E+02   -.126E-04 -.321E-06 -.786E+01   -.756E-07 0.549E-07 0.133E-03
   0.217E-04 -.315E-04 -.659E+02   -.126E-04 0.331E-04 0.738E+02   -.113E-04 -.142E-05 -.786E+01   0.540E-08 0.175E-06 -.212E-03
 -----------------------------------------------------------------------------------------------
   -.219E-03 0.685E-04 -.123E+03   -.252E-12 0.534E-12 -.284E-12   0.190E-03 -.445E-04 0.123E+03   0.259E-05 -.780E-05 0.704E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84071      0.68319      0.42359        -0.001412      0.000309     -0.005085
      2.83156      0.65929      7.35523        -0.027499     -0.007415     -0.023290
      2.91297      0.71770     14.23066        -0.005802      0.001446     -0.014105
      1.86238      7.53188      6.38339         0.000337     -0.004713      0.003024
      2.09829      7.59540     13.26889         0.016315      0.000310      0.024737
      1.88134      7.55163     20.19862         0.005674     -0.001906      0.006328
      7.54016      2.11852      0.42360         0.000439     -0.001369     -0.005078
      7.56543      2.12256      7.35523         0.020167     -0.020097     -0.023247
      7.47413      2.16385     14.23066         0.001633     -0.005763     -0.014144
     -2.67792      6.11934      6.38339         0.003916      0.002655      0.003034
     -2.85088      6.29188     13.26889        -0.008426      0.013958      0.024741
     -2.70450      6.12589     20.19863        -0.001180      0.005829      0.006254
      3.94738      5.47070      0.42359         0.000972      0.001074     -0.005085
      3.93125      5.49057      7.35523         0.007303      0.027511     -0.023247
      3.94113      5.39086     14.23066         0.004158      0.004295     -0.014098
      0.81554      2.89359      6.38339        -0.004234      0.002076      0.002994
      0.75259      2.65754     13.26889        -0.007917     -0.014295      0.024793
      0.82316      2.86730     20.19862        -0.004468     -0.003952      0.006284
      1.94592      7.59689      3.88362         0.001420      0.000876     -0.002312
      2.13796      7.62901     10.80781         0.003296     -0.008769     -0.019611
      1.93040      7.58049     17.69678         0.002703     -0.004698     -0.004764
      2.90543      0.72703      2.92544        -0.000298      0.000955      0.000512
      2.96765      0.75306      9.85781         0.002591     -0.001534      0.007275
      2.90727      0.70041     16.73559        -0.023908     -0.002582      0.025174
     -2.77600      6.15918      3.88363        -0.001476      0.000825     -0.002368
     -2.89983      6.30944     10.80781         0.005957      0.007191     -0.019566
     -2.75403      6.15395     17.69678         0.002723      0.004669     -0.004738
      7.46982      2.15266      2.92544        -0.000682     -0.000725      0.000518
      7.41616      2.19353      9.85781         0.000042      0.003019      0.007259
      7.49196      2.16756     16.73559         0.014181     -0.019379      0.025124
      0.83007      2.78874      3.88362         0.000050     -0.001669     -0.002321
      0.76186      2.60637     10.80781        -0.009264      0.001527     -0.019663
      0.82362      2.81039     17.69678        -0.005387      0.000030     -0.004699
      3.95298      5.39273      2.92543         0.000975     -0.000215      0.000533
      3.94442      5.32582      9.85781        -0.002651     -0.001486      0.007225
      3.92902      5.40444     16.73559         0.009699      0.021977      0.025131
     -0.84671      4.02719      1.67173         0.016295      0.017191     -0.002464
     -0.84991      4.03709      8.61652         0.005892      0.023990     -0.004537
     -0.85351      4.04287     15.45970         0.010440      0.031237      0.004753
      5.62094      4.24985      5.13887        -0.013279     -0.009104     -0.008908
      5.58099      4.30742     12.04023        -0.010443     -0.010636      0.001350
      5.62077      4.24892     18.94173        -0.012901     -0.012340      0.005879
      1.71178      5.52553      1.67173        -0.023070      0.005527     -0.002464
      1.70481      5.51781      8.61652        -0.023748     -0.006878     -0.004543
      1.70161      5.51181     15.45970        -0.032249     -0.006563      0.004765
      3.06121      2.74296      5.13886         0.014502     -0.006934     -0.008906
      3.03133      2.67957     12.04023         0.014440     -0.003729      0.001345
      3.06210      2.74327     18.94173         0.017160     -0.005020      0.005887
     -0.86508      6.99209      1.67173         0.006738     -0.022709     -0.002470
     -0.85490      6.98991      8.61652         0.017852     -0.017166     -0.004540
     -0.84811      6.99014     15.45970         0.021828     -0.024689      0.004764
      5.64609      1.27960      5.13887        -0.001244      0.016023     -0.008904
      5.71592      1.28543     12.04022        -0.003992      0.014372      0.001349
      5.64537      1.28022     18.94174        -0.004248      0.017448      0.005886
      5.02679      1.03040      1.62930         0.003407     -0.002653      0.001315
      5.04741      1.02339      8.51660         0.005945      0.012564     -0.002840
      5.05946      1.02325     15.47968         0.020005      0.012519     -0.003468
     -0.25041      7.24347      5.07849        -0.008326     -0.001894      0.004900
     -0.06597      7.22628     12.01027        -0.019313     -0.026777      0.005673
     -0.24793      7.24196     18.91068        -0.010060     -0.000548     -0.001965
      6.14641      3.83812      1.62929         0.000542      0.004312      0.001318
      6.14217      3.85949      8.51659        -0.013823     -0.001173     -0.002843
      6.13626      3.86999     15.47968        -0.020852      0.011068     -0.003472
     -1.37175      4.43382      5.07848         0.005861     -0.006304      0.004892
     -1.44908      4.60215     12.01027         0.032882     -0.003352      0.005678
     -1.37168      4.43672     18.91068         0.005495     -0.008429     -0.001972
      3.15505      3.40388      1.62930        -0.004009     -0.001671      0.001322
      3.13867      3.38952      8.51660         0.007922     -0.011357     -0.002848
      3.13252      3.37916     15.47968         0.000840     -0.023531     -0.003473
      1.62215      4.86754      5.07849         0.002530      0.008188      0.004895
      1.51504      4.71640     12.01027        -0.013540      0.030164      0.005673
      1.61960      4.86615     18.91068         0.004555      0.008896     -0.001967
      0.00000     -0.00000      1.89742         0.000002     -0.000001     -0.004977
     -4.77607      8.27241     15.81614        -0.000002     -0.000001      0.018772
     -0.00000      0.00000      5.36824        -0.000002     -0.000001     -0.028703
      0.00000     -0.00000      8.75876        -0.000005      0.000005     -0.011656
     -0.00000      0.00000     19.16317         0.000003      0.000002      0.010728
      1.19599      2.07118      1.65207         0.001773     -0.000866     -0.001212
      1.19137      2.05760      8.50955         0.002993      0.002865      0.001832
      1.19058      2.02777     15.52904         0.005475     -0.000993     -0.000768
      3.58157      6.20069      5.08844        -0.000247      0.001901      0.001074
      3.48312      5.90738     12.03621        -0.001265      0.004076      0.000487
      3.57673      6.19755     18.95263        -0.001713     -0.002977     -0.004243
      7.16047      0.00016      1.65207        -0.000137      0.001974     -0.001222
      7.17454      0.00295      8.50955        -0.003978      0.001156      0.001828
      7.20077      0.01719     15.52904        -0.001888      0.005239     -0.000750
      2.39141      0.00138      5.08844        -0.001521     -0.001171      0.001081
      2.69464      0.06278     12.03621        -0.002893     -0.003140      0.000490
      2.39655     -0.00123     18.95263         0.003439      0.000002     -0.004247
     -3.58038      6.20106      1.65207        -0.001638     -0.001105     -0.001218
     -3.58983      6.21186      8.50955         0.000995     -0.004023      0.001830
     -3.61527      6.22745     15.52904        -0.003593     -0.004242     -0.000763
     -1.19690      2.07033      5.08844         0.001772     -0.000729      0.001073
     -1.40170      2.30224     12.03621         0.004164     -0.000936      0.000495
     -1.19721      2.07610     18.95263        -0.001731      0.002964     -0.004249
     -0.00000      5.51494      6.81765        -0.000008      0.000002     -0.009792
     -0.00000      5.51494     13.80307         0.000007     -0.000001      0.002567
     -0.00000      5.51494     20.67895         0.000002      0.000004     -0.000208
      4.77608      2.75747      6.79011         0.000004      0.000001      0.003000
      4.77608      2.75747     13.79864        -0.000007     -0.000006     -0.002908
      4.77608      2.75747     20.65866         0.000003     -0.000000     -0.001610
      4.77608      2.75747      3.37927         0.000000     -0.000000     -0.006779
      4.77608      2.75747     10.24636        -0.000004      0.000005     -0.002599
      4.77608      2.75747     17.25275         0.000001     -0.000011      0.002997
      0.00000      5.51494      3.35664        -0.000003      0.000000      0.001296
      0.00000      5.51494     10.24992        -0.000003      0.000002      0.011333
     -0.00000      5.51494     17.21793         0.000002      0.000002      0.000606
      3.67316      0.25057      1.66256        -0.005524      0.024184      0.002584
      3.69223      0.24984      8.57514         0.007704      0.004186      0.006955
      3.70380      0.25057     15.48951         0.001059      0.001001      0.002778
      1.10405      8.02018      5.11630         0.011621     -0.013518     -0.016803
      1.27684      8.04157     12.03216         0.004697     -0.005074     -0.008812
      1.10591      8.02087     18.94076         0.008260     -0.010584      0.011229
      7.49858      3.05576      1.66256        -0.018112     -0.016932      0.002564
      7.48968      3.07265      8.57514        -0.007481      0.004636      0.006936
      7.48326      3.08230     15.48951        -0.001358      0.000425      0.002871
     -2.72163      5.21846      5.11629         0.005862      0.016827     -0.016746
     -2.82654      5.35740     12.03216         0.001991      0.006662     -0.008859
     -2.72315      5.21972     18.94076         0.004940      0.012434      0.011292
      3.15650      4.96607      1.66256         0.023744     -0.007286      0.002553
      3.14633      4.94992      8.57514        -0.000209     -0.008805      0.006979
      3.14118      4.93954     15.48951         0.000304     -0.001421      0.002819
      1.61758      3.30619      5.11629        -0.017534     -0.003356     -0.016758
      1.54970      3.14585     12.03216        -0.006669     -0.001558     -0.008812
      1.61724      3.30423     18.94076        -0.013269     -0.001825      0.011211
     -0.00000      0.00000      6.34551        -0.000001     -0.000001      0.031011
      0.00000     -0.00000      9.73383         0.000003     -0.000001      0.027553
     -0.00000      0.00000     20.14265        -0.000001     -0.000001     -0.026130
     -4.77607      8.27241      2.87571         0.000001      0.000000      0.002458
     -4.77607      8.27241     16.79583        -0.000002      0.000000      0.004963
 -----------------------------------------------------------------------------------
    total drift:                               -0.000026      0.000016      0.010333


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.84925577 eV

  energy  without entropy=     -926.84925577  energy(sigma->0) =     -926.84925577
 
 d Force = 0.9282586E-04[ 0.281E-04, 0.158E-03]  d Energy = 0.1002676E-03-0.744E-05
 d Force =-0.1280588E+01[-0.128E+01,-0.128E+01]  d Ewald  =-0.1280587E+01-0.579E-06


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60894.85 KBytes
  max/ min on nodes  :       5699.43       4749.67

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.16: real time    9.20


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4122
 total energy-change (2. order) :-0.2038553E-03  (-0.1445283E-01)
 number of electron     855.9999967 magnetization 
 augmentation part      122.1748021 magnetization 

 Broyden mixing:
  rms(total) = 0.86985E-02    rms(broyden)= 0.86479E-02
  rms(prec ) = 0.88296E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.05261480
  -Hartree energ DENC   =    -17772.58383644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25300080
  PAW double counting   =    101277.44693885  -101271.61269745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.22450444
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84945993 eV

  energy without entropy =     -926.84945993  energy(sigma->0) =     -926.84945993


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




----------------------------------------- Iteration   38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.3233507E-03  (-0.3764217E-03)
 number of electron     855.9999967 magnetization 
 augmentation part      122.1750335 magnetization 

 Broyden mixing:
  rms(total) = 0.35663E-02    rms(broyden)= 0.35507E-02
  rms(prec ) = 0.37562E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9530
  0.9530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.05261480
  -Hartree energ DENC   =    -17772.41556952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24064731
  PAW double counting   =    101259.21697310  -101253.38297507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.38049786
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84978328 eV

  energy without entropy =     -926.84978328  energy(sigma->0) =     -926.84978328


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




----------------------------------------- Iteration   38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.26: real time    1.26

 eigenvalue-minimisations  :  4905
 total energy-change (2. order) : 0.3355366E-04  (-0.1157110E-04)
 number of electron     855.9999967 magnetization 
 augmentation part      122.1746545 magnetization 

 Broyden mixing:
  rms(total) = 0.22681E-02    rms(broyden)= 0.22663E-02
  rms(prec ) = 0.24034E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6598
  1.0242  2.2954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.05261480
  -Hartree energ DENC   =    -17772.41635000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24083701
  PAW double counting   =    101255.66024314  -101249.82270939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.38340923
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84974972 eV

  energy without entropy =     -926.84974972  energy(sigma->0) =     -926.84974972


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




----------------------------------------- Iteration   38(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.12

 eigenvalue-minimisations  :  4106
 total energy-change (2. order) : 0.4941438E-05  (-0.1020369E-04)
 number of electron     855.9999967 magnetization 
 augmentation part      122.1739375 magnetization 

 Broyden mixing:
  rms(total) = 0.89994E-03    rms(broyden)= 0.89874E-03
  rms(prec ) = 0.95866E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3426
  2.1250  0.9514  0.9514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.05261480
  -Hartree energ DENC   =    -17772.43716560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24206823
  PAW double counting   =    101250.03268753  -101244.18791130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.37106239
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84974478 eV

  energy without entropy =     -926.84974478  energy(sigma->0) =     -926.84974478


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




----------------------------------------- Iteration   38(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.77: real time    0.78
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.18: real time    1.18

 eigenvalue-minimisations  :  4328
 total energy-change (2. order) : 0.2669913E-05  (-0.6720672E-06)
 number of electron     855.9999967 magnetization 
 augmentation part      122.1739969 magnetization 

 Broyden mixing:
  rms(total) = 0.38904E-03    rms(broyden)= 0.38889E-03
  rms(prec ) = 0.41320E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3974
  2.2795  1.2049  1.2049  0.9004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.05261480
  -Hartree energ DENC   =    -17772.42633766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24105532
  PAW double counting   =    101249.60365040  -101243.75839357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.38135536
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84974211 eV

  energy without entropy =     -926.84974211  energy(sigma->0) =     -926.84974211


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




----------------------------------------- Iteration   38(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.61: real time    0.61
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.96

 eigenvalue-minimisations  :  3298
 total energy-change (2. order) :-0.3418390E-06  (-0.3805553E-06)
 number of electron     855.9999967 magnetization 
 augmentation part      122.1739969 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.05261480
  -Hartree energ DENC   =    -17772.42498057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24059128
  PAW double counting   =    101248.49608574  -101242.64938510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.38369257
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84974245 eV

  energy without entropy =     -926.84974245  energy(sigma->0) =     -926.84974245


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




 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 -71.2771       2 -71.5722       3 -71.6633       4 -71.3875       5 -71.9082
       6 -71.2921       7 -71.2771       8 -71.5722       9 -71.6633      10 -71.3875
      11 -71.9082      12 -71.2921      13 -71.2771      14 -71.5722      15 -71.6633
      16 -71.3875      17 -71.9082      18 -71.2921      19 -71.3389      20 -71.9345
      21 -71.3730      22 -71.2543      23 -71.6640      24 -71.5085      25 -71.3389
      26 -71.9345      27 -71.3731      28 -71.2543      29 -71.6640      30 -71.5085
      31 -71.3389      32 -71.9345      33 -71.3730      34 -71.2543      35 -71.6640
      36 -71.5085      37 -71.4964      38 -71.8531      39 -71.8241      40 -71.5968
      41 -72.1775      42 -71.5729      43 -71.4964      44 -71.8531      45 -71.8241
      46 -71.5968      47 -72.1775      48 -71.5729      49 -71.4964      50 -71.8531
      51 -71.8241      52 -71.5968      53 -72.1775      54 -71.5729      55 -71.4715
      56 -71.8106      57 -71.7735      58 -71.5641      59 -72.2890      60 -71.5426
      61 -71.4715      62 -71.8106      63 -71.7735      64 -71.5641      65 -72.2890
      66 -71.5426      67 -71.4715      68 -71.8106      69 -71.7735      70 -71.5641
      71 -72.2890      72 -71.5426      73 -70.9477      74 -71.1729      75 -71.0477
      76 -71.4169      77 -71.0175      78 -44.3571      79 -44.6675      80 -44.5967
      81 -44.4616      82 -45.3042      83 -44.4289      84 -44.3571      85 -44.6675
      86 -44.5967      87 -44.4616      88 -45.3042      89 -44.4289      90 -44.3571
      91 -44.6674      92 -44.5967      93 -44.4616      94 -45.3042      95 -44.4289
      96 -44.8989      97 -45.2256      98 -44.6982      99 -44.7631     100 -45.1227
     101 -44.6246     102 -44.7262     103 -45.2014     104 -44.8262     105 -44.6126
     106 -45.1515     107 -44.7827     108 -86.3100     109 -86.6533     110 -86.6179
     111 -86.4069     112 -87.0060     113 -86.3804     114 -86.3100     115 -86.6534
     116 -86.6179     117 -86.4069     118 -87.0060     119 -86.3804     120 -86.3100
     121 -86.6534     122 -86.6179     123 -86.4069     124 -87.0060     125 -86.3804
     126 -35.7857     127 -36.2643     128 -35.7213     129 -35.6743     130 -35.8245
 
 
 
 E-fermi :   2.2635     XC(G=0):  -9.9335     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4368      2.00000
      2     -36.4360      2.00000
      3     -36.4360      2.00000
      4     -36.3442      2.00000
      5     -36.3090      2.00000
      6     -36.2770      2.00000
      7     -36.2373      2.00000
      8     -36.0063      2.00000
      9     -35.9402      2.00000
     10     -35.9001      2.00000
     11     -35.8881      2.00000
     12     -35.8344      2.00000
     13     -35.8090      2.00000
     14     -35.7967      2.00000
     15     -35.7937      2.00000
     16     -35.7937      2.00000
     17     -35.7425      2.00000
     18     -35.7324      2.00000
     19     -35.7265      2.00000
     20     -35.7230      2.00000
     21     -35.7230      2.00000
     22     -35.5866      2.00000
     23     -35.5839      2.00000
     24     -35.5839      2.00000
     25     -35.5550      2.00000
     26     -35.5523      2.00000
     27     -35.5523      2.00000
     28     -35.4828      2.00000
     29     -35.4801      2.00000
     30     -35.4801      2.00000
     31     -18.6748      2.00000
     32     -18.6748      2.00000
     33     -18.6601      2.00000
     34     -18.4142      2.00000
     35     -18.3645      2.00000
     36     -18.3645      2.00000
     37     -18.3619      2.00000
     38     -18.2942      2.00000
     39     -18.2942      2.00000
     40     -18.1395      2.00000
     41     -18.1128      2.00000
     42     -18.0839      2.00000
     43     -18.0839      2.00000
     44     -18.0536      2.00000
     45     -18.0536      2.00000
     46     -18.0078      2.00000
     47     -17.9264      2.00000
     48     -17.9264      2.00000
     49     -17.8022      2.00000
     50     -17.7400      2.00000
     51     -17.7325      2.00000
     52     -17.7325      2.00000
     53     -17.5992      2.00000
     54     -17.5770      2.00000
     55     -17.5433      2.00000
     56     -17.5326      2.00000
     57     -17.5326      2.00000
     58     -17.4903      2.00000
     59     -17.4903      2.00000
     60     -17.4391      2.00000
     61     -17.4391      2.00000
     62     -17.3937      2.00000
     63     -17.3937      2.00000
     64     -17.3442      2.00000
     65     -17.2876      2.00000
     66     -17.2876      2.00000
     67     -17.2870      2.00000
     68     -17.2476      2.00000
     69     -17.2476      2.00000
     70     -17.2422      2.00000
     71     -17.2317      2.00000
     72     -17.1997      2.00000
     73     -17.1479      2.00000
     74     -17.1228      2.00000
     75     -17.1195      2.00000
     76     -17.1195      2.00000
     77     -17.0927      2.00000
     78     -17.0914      2.00000
     79     -17.0914      2.00000
     80     -17.0512      2.00000
     81     -17.0475      2.00000
     82     -17.0475      2.00000
     83     -17.0186      2.00000
     84     -17.0186      2.00000
     85     -17.0013      2.00000
     86     -17.0013      2.00000
     87     -16.9917      2.00000
     88     -16.9838      2.00000
     89     -16.9838      2.00000
     90     -16.9521      2.00000
     91     -16.9371      2.00000
     92     -16.9371      2.00000
     93     -16.9310      2.00000
     94     -16.9215      2.00000
     95     -16.9006      2.00000
     96     -16.9006      2.00000
     97     -16.8871      2.00000
     98     -16.8871      2.00000
     99     -16.8711      2.00000
    100     -16.8638      2.00000
    101     -16.8595      2.00000
    102     -16.8595      2.00000
    103     -16.8271      2.00000
    104     -16.8271      2.00000
    105     -16.8107      2.00000
    106     -16.8098      2.00000
    107     -16.8098      2.00000
    108     -16.7907      2.00000
    109     -16.7760      2.00000
    110     -16.7637      2.00000
    111     -16.7637      2.00000
    112     -16.7390      2.00000
    113     -16.7296      2.00000
    114     -16.7296      2.00000
    115     -16.7263      2.00000
    116     -16.7156      2.00000
    117     -16.7156      2.00000
    118     -16.7049      2.00000
    119     -16.7049      2.00000
    120     -16.6808      2.00000
    121     -16.6808      2.00000
    122     -16.6458      2.00000
    123     -16.6458      2.00000
    124     -16.6220      2.00000
    125     -16.6169      2.00000
    126     -16.6050      2.00000
    127     -16.6050      2.00000
    128     -16.5899      2.00000
    129     -16.5899      2.00000
    130     -16.5876      2.00000
    131     -16.5112      2.00000
    132     -16.5112      2.00000
    133     -16.4918      2.00000
    134     -16.4727      2.00000
    135     -16.4727      2.00000
    136     -16.4470      2.00000
    137     -16.3917      2.00000
    138     -16.3917      2.00000
    139     -15.8238      2.00000
    140     -15.8238      2.00000
    141     -15.8021      2.00000
    142     -15.7104      2.00000
    143     -15.7104      2.00000
    144     -15.6845      2.00000
    145     -15.5066      2.00000
    146     -15.5065      2.00000
    147     -15.5036      2.00000
    148     -15.4625      2.00000
    149     -15.4411      2.00000
    150     -15.4411      2.00000
    151     -15.4230      2.00000
    152     -15.4173      2.00000
    153     -15.4173      2.00000
    154     -15.3382      2.00000
    155     -15.3294      2.00000
    156     -15.3294      2.00000
    157     -15.2805      2.00000
    158     -15.2664      2.00000
    159     -15.2664      2.00000
    160     -15.2374      2.00000
    161     -15.2332      2.00000
    162     -15.2332      2.00000
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    167     -15.1818      2.00000
    168     -15.1818      2.00000
    169     -15.1386      2.00000
    170     -15.1386      2.00000
    171     -15.1191      2.00000
    172     -15.1042      2.00000
    173     -15.1042      2.00000
    174     -15.0778      2.00000
    175     -15.0196      2.00000
    176     -15.0161      2.00000
    177     -15.0161      2.00000
    178     -14.9944      2.00000
    179     -14.9944      2.00000
    180     -14.9867      2.00000
    181     -14.9746      2.00000
    182     -14.9746      2.00000
    183     -14.9724      2.00000
    184     -14.9376      2.00000
    185     -14.9023      2.00000
    186     -14.8939      2.00000
    187     -14.8939      2.00000
    188     -14.8780      2.00000
    189     -14.8779      2.00000
    190     -14.8642      2.00000
    191     -14.8014      2.00000
    192     -14.8014      2.00000
    193     -14.7887      2.00000
    194     -14.7180      2.00000
    195     -14.6224      2.00000
    196     -14.5807      2.00000
    197     -14.4972      2.00000
    198      -5.5992      2.00000
    199      -5.3370      2.00000
    200      -5.3370      2.00000
    201      -5.2088      2.00000
    202      -5.1647      2.00000
    203      -5.0119      2.00000
    204      -5.0119      2.00000
    205      -4.9869      2.00000
    206      -4.9603      2.00000
    207      -4.9603      2.00000
    208      -4.8574      2.00000
    209      -4.7750      2.00000
    210      -4.7750      2.00000
    211      -4.7141      2.00000
    212      -4.7141      2.00000
    213      -4.6864      2.00000
    214      -4.6307      2.00000
    215      -4.6307      2.00000
    216      -3.4018      2.00000
    217      -3.4018      2.00000
    218      -3.3954      2.00000
    219      -3.2872      2.00000
    220      -3.1358      2.00000
    221      -3.1358      2.00000
    222      -3.1295      2.00000
    223      -3.1153      2.00000
    224      -3.1153      2.00000
    225      -3.0818      2.00000
    226      -3.0220      2.00000
    227      -2.9850      2.00000
    228      -2.9850      2.00000
    229      -2.9809      2.00000
    230      -2.9733      2.00000
    231      -2.9733      2.00000
    232      -2.8832      2.00000
    233      -2.8748      2.00000
    234      -2.8748      2.00000
    235      -2.8577      2.00000
    236      -2.8325      2.00000
    237      -2.8325      2.00000
    238      -2.7934      2.00000
    239      -2.7934      2.00000
    240      -2.7769      2.00000
    241      -2.7607      2.00000
    242      -2.7018      2.00000
    243      -2.7018      2.00000
    244      -2.6968      2.00000
    245      -2.6856      2.00000
    246      -2.6608      2.00000
    247      -2.6608      2.00000
    248      -2.6551      2.00000
    249      -2.6036      2.00000
    250      -2.6036      2.00000
    251      -2.5841      2.00000
    252      -2.5701      2.00000
    253      -2.5701      2.00000
    254      -2.5182      2.00000
    255      -2.5109      2.00000
    256      -2.4824      2.00000
    257      -2.4824      2.00000
    258      -2.4284      2.00000
    259      -2.3967      2.00000
    260      -2.3967      2.00000
    261      -2.3842      2.00000
    262      -2.3842      2.00000
    263      -2.3771      2.00000
    264      -2.3444      2.00000
    265      -2.3313      2.00000
    266      -2.3313      2.00000
    267      -2.2408      2.00000
    268      -2.2341      2.00000
    269      -2.2341      2.00000
    270      -2.2084      2.00000
    271      -2.2084      2.00000
    272      -2.1378      2.00000
    273      -1.9481      2.00000
    274      -1.6620      2.00000
    275      -1.4444      2.00000
    276      -1.3257      2.00000
    277      -1.2284      2.00000
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    450       8.6942      0.00000
    451       8.7338      0.00000
    452       8.7915      0.00000
    453       8.7967      0.00000
    454       8.8187      0.00000
    455       8.8423      0.00000
    456       8.8612      0.00000
    457       8.8758      0.00000
    458       8.8971      0.00000
    459       8.9083      0.00000
    460       8.9308      0.00000
    461       8.9430      0.00000
    462       8.9569      0.00000
    463       8.9888      0.00000
    464       9.0111      0.00000
    465       9.0277      0.00000
    466       9.0448      0.00000
    467       9.0676      0.00000
    468       9.0949      0.00000
    469       9.1109      0.00000
    470       9.1186      0.00000
    471       9.1346      0.00000
    472       9.1534      0.00000
    473       9.1675      0.00000
    474       9.1792      0.00000
    475       9.2020      0.00000
    476       9.2253      0.00000
    477       9.2273      0.00000
    478       9.2411      0.00000
    479       9.2589      0.00000
    480       9.2874      0.00000
    481       9.2938      0.00000
    482       9.3065      0.00000
    483       9.3145      0.00000
    484       9.3287      0.00000
    485       9.3542      0.00000
    486       9.3585      0.00000
    487       9.3742      0.00000
    488       9.3838      0.00000
    489       9.4085      0.00000
    490       9.4183      0.00000
    491       9.4345      0.00000
    492       9.4447      0.00000
    493       9.4702      0.00000
    494       9.4918      0.00000
    495       9.5029      0.00000
    496       9.5112      0.00000
    497       9.5179      0.00000
    498       9.5335      0.00000
    499       9.5383      0.00000
    500       9.5611      0.00000
    501       9.5676      0.00000
    502       9.5758      0.00000
    503       9.5874      0.00000
    504       9.6104      0.00000
    505       9.6198      0.00000
    506       9.6293      0.00000
    507       9.6485      0.00000
    508       9.6536      0.00000
    509       9.6628      0.00000
    510       9.6868      0.00000
    511       9.6880      0.00000
    512       9.7109      0.00000
    513       9.7177      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4365      2.00000
      2     -36.4363      2.00000
      3     -36.4361      2.00000
      4     -36.3442      2.00000
      5     -36.3090      2.00000
      6     -36.2770      2.00000
      7     -36.2373      2.00000
      8     -36.0063      2.00000
      9     -35.9402      2.00000
     10     -35.9001      2.00000
     11     -35.8881      2.00000
     12     -35.8344      2.00000
     13     -35.8090      2.00000
     14     -35.7968      2.00000
     15     -35.7937      2.00000
     16     -35.7937      2.00000
     17     -35.7425      2.00000
     18     -35.7324      2.00000
     19     -35.7265      2.00000
     20     -35.7230      2.00000
     21     -35.7230      2.00000
     22     -35.5867      2.00000
     23     -35.5839      2.00000
     24     -35.5839      2.00000
     25     -35.5550      2.00000
     26     -35.5523      2.00000
     27     -35.5523      2.00000
     28     -35.4828      2.00000
     29     -35.4801      2.00000
     30     -35.4801      2.00000
     31     -18.7330      2.00000
     32     -18.6603      2.00000
     33     -18.6006      2.00000
     34     -18.4340      2.00000
     35     -18.3879      2.00000
     36     -18.3711      2.00000
     37     -18.3326      2.00000
     38     -18.3073      2.00000
     39     -18.2684      2.00000
     40     -18.1622      2.00000
     41     -18.1355      2.00000
     42     -18.0883      2.00000
     43     -18.0740      2.00000
     44     -18.0518      2.00000
     45     -18.0410      2.00000
     46     -18.0177      2.00000
     47     -17.9546      2.00000
     48     -17.8941      2.00000
     49     -17.8006      2.00000
     50     -17.7840      2.00000
     51     -17.7189      2.00000
     52     -17.6215      2.00000
     53     -17.5851      2.00000
     54     -17.5759      2.00000
     55     -17.5737      2.00000
     56     -17.5303      2.00000
     57     -17.5120      2.00000
     58     -17.4760      2.00000
     59     -17.4653      2.00000
     60     -17.4528      2.00000
     61     -17.4466      2.00000
     62     -17.4445      2.00000
     63     -17.3972      2.00000
     64     -17.3091      2.00000
     65     -17.2981      2.00000
     66     -17.2878      2.00000
     67     -17.2750      2.00000
     68     -17.2635      2.00000
     69     -17.2541      2.00000
     70     -17.2245      2.00000
     71     -17.2208      2.00000
     72     -17.1935      2.00000
     73     -17.1799      2.00000
     74     -17.1513      2.00000
     75     -17.1413      2.00000
     76     -17.1161      2.00000
     77     -17.0849      2.00000
     78     -17.0796      2.00000
     79     -17.0745      2.00000
     80     -17.0606      2.00000
     81     -17.0475      2.00000
     82     -17.0386      2.00000
     83     -17.0304      2.00000
     84     -17.0206      2.00000
     85     -17.0160      2.00000
     86     -17.0002      2.00000
     87     -16.9957      2.00000
     88     -16.9897      2.00000
     89     -16.9689      2.00000
     90     -16.9622      2.00000
     91     -16.9572      2.00000
     92     -16.9399      2.00000
     93     -16.9333      2.00000
     94     -16.9294      2.00000
     95     -16.9096      2.00000
     96     -16.8972      2.00000
     97     -16.8863      2.00000
     98     -16.8855      2.00000
     99     -16.8667      2.00000
    100     -16.8579      2.00000
    101     -16.8495      2.00000
    102     -16.8378      2.00000
    103     -16.8367      2.00000
    104     -16.8234      2.00000
    105     -16.8166      2.00000
    106     -16.8064      2.00000
    107     -16.8007      2.00000
    108     -16.7929      2.00000
    109     -16.7827      2.00000
    110     -16.7784      2.00000
    111     -16.7648      2.00000
    112     -16.7554      2.00000
    113     -16.7447      2.00000
    114     -16.7391      2.00000
    115     -16.7314      2.00000
    116     -16.7208      2.00000
    117     -16.7124      2.00000
    118     -16.6971      2.00000
    119     -16.6834      2.00000
    120     -16.6695      2.00000
    121     -16.6636      2.00000
    122     -16.6456      2.00000
    123     -16.6341      2.00000
    124     -16.6290      2.00000
    125     -16.6195      2.00000
    126     -16.6146      2.00000
    127     -16.6005      2.00000
    128     -16.5914      2.00000
    129     -16.5896      2.00000
    130     -16.5771      2.00000
    131     -16.5345      2.00000
    132     -16.5144      2.00000
    133     -16.4845      2.00000
    134     -16.4772      2.00000
    135     -16.4492      2.00000
    136     -16.4424      2.00000
    137     -16.4131      2.00000
    138     -16.3853      2.00000
    139     -15.8395      2.00000
    140     -15.8212      2.00000
    141     -15.7691      2.00000
    142     -15.7193      2.00000
    143     -15.6897      2.00000
    144     -15.6653      2.00000
    145     -15.5433      2.00000
    146     -15.5218      2.00000
    147     -15.5077      2.00000
    148     -15.4699      2.00000
    149     -15.4449      2.00000
    150     -15.4365      2.00000
    151     -15.4200      2.00000
    152     -15.4095      2.00000
    153     -15.3920      2.00000
    154     -15.3602      2.00000
    155     -15.3533      2.00000
    156     -15.3270      2.00000
    157     -15.2909      2.00000
    158     -15.2634      2.00000
    159     -15.2586      2.00000
    160     -15.2483      2.00000
    161     -15.2397      2.00000
    162     -15.2380      2.00000
    163     -15.2277      2.00000
    164     -15.2208      2.00000
    165     -15.2077      2.00000
    166     -15.2024      2.00000
    167     -15.1841      2.00000
    168     -15.1525      2.00000
    169     -15.1456      2.00000
    170     -15.1266      2.00000
    171     -15.1185      2.00000
    172     -15.0958      2.00000
    173     -15.0882      2.00000
    174     -15.0756      2.00000
    175     -15.0514      2.00000
    176     -15.0401      2.00000
    177     -15.0285      2.00000
    178     -15.0189      2.00000
    179     -15.0030      2.00000
    180     -14.9802      2.00000
    181     -14.9640      2.00000
    182     -14.9563      2.00000
    183     -14.9369      2.00000
    184     -14.9279      2.00000
    185     -14.9152      2.00000
    186     -14.8962      2.00000
    187     -14.8957      2.00000
    188     -14.8826      2.00000
    189     -14.8680      2.00000
    190     -14.8351      2.00000
    191     -14.8110      2.00000
    192     -14.8000      2.00000
    193     -14.7733      2.00000
    194     -14.7060      2.00000
    195     -14.6115      2.00000
    196     -14.5709      2.00000
    197     -14.5005      2.00000
    198      -5.4976      2.00000
    199      -5.4076      2.00000
    200      -5.3512      2.00000
    201      -5.1429      2.00000
    202      -5.1158      2.00000
    203      -5.0369      2.00000
    204      -5.0167      2.00000
    205      -5.0038      2.00000
    206      -4.9751      2.00000
    207      -4.9244      2.00000
    208      -4.8410      2.00000
    209      -4.8310      2.00000
    210      -4.7899      2.00000
    211      -4.7416      2.00000
    212      -4.7171      2.00000
    213      -4.7030      2.00000
    214      -4.6441      2.00000
    215      -4.5772      2.00000
    216      -3.6428      2.00000
    217      -3.4591      2.00000
    218      -3.3628      2.00000
    219      -3.3052      2.00000
    220      -3.1949      2.00000
    221      -3.1804      2.00000
    222      -3.1672      2.00000
    223      -3.1402      2.00000
    224      -3.1265      2.00000
    225      -3.0725      2.00000
    226      -3.0472      2.00000
    227      -3.0275      2.00000
    228      -3.0213      2.00000
    229      -3.0057      2.00000
    230      -2.9863      2.00000
    231      -2.9631      2.00000
    232      -2.9512      2.00000
    233      -2.9184      2.00000
    234      -2.8919      2.00000
    235      -2.8436      2.00000
    236      -2.8244      2.00000
    237      -2.8073      2.00000
    238      -2.7842      2.00000
    239      -2.7794      2.00000
    240      -2.7670      2.00000
    241      -2.7523      2.00000
    242      -2.7319      2.00000
    243      -2.7306      2.00000
    244      -2.7182      2.00000
    245      -2.6895      2.00000
    246      -2.6623      2.00000
    247      -2.6369      2.00000
    248      -2.6332      2.00000
    249      -2.6250      2.00000
    250      -2.6063      2.00000
    251      -2.5911      2.00000
    252      -2.5543      2.00000
    253      -2.5366      2.00000
    254      -2.5234      2.00000
    255      -2.4849      2.00000
    256      -2.4658      2.00000
    257      -2.4417      2.00000
    258      -2.4299      2.00000
    259      -2.4133      2.00000
    260      -2.3804      2.00000
    261      -2.3748      2.00000
    262      -2.3674      2.00000
    263      -2.3221      2.00000
    264      -2.3055      2.00000
    265      -2.2615      2.00000
    266      -2.2468      2.00000
    267      -2.2295      2.00000
    268      -2.2171      2.00000
    269      -2.1832      2.00000
    270      -2.1585      2.00000
    271      -2.1249      2.00000
    272      -2.0682      2.00000
    273      -1.9508      2.00000
    274      -1.6543      2.00000
    275      -1.3291      2.00000
    276      -1.2634      2.00000
    277      -1.1853      2.00000
    278      -1.1308      2.00000
    279      -1.1247      2.00000
    280      -1.0570      2.00000
    281      -1.0073      2.00000
    282      -0.9569      2.00000
    283      -0.9106      2.00000
    284      -0.8973      2.00000
    285      -0.8458      2.00000
    286      -0.8365      2.00000
    287      -0.8118      2.00000
    288      -0.8051      2.00000
    289      -0.8021      2.00000
    290      -0.7771      2.00000
    291      -0.7657      2.00000
    292      -0.7352      2.00000
    293      -0.7240      2.00000
    294      -0.7058      2.00000
    295      -0.6889      2.00000
    296      -0.6748      2.00000
    297      -0.6553      2.00000
    298      -0.6280      2.00000
    299      -0.6029      2.00000
    300      -0.5912      2.00000
    301      -0.5825      2.00000
    302      -0.5475      2.00000
    303      -0.5394      2.00000
    304      -0.5230      2.00000
    305      -0.5011      2.00000
    306      -0.4804      2.00000
    307      -0.4394      2.00000
    308      -0.4299      2.00000
    309      -0.4239      2.00000
    310      -0.4160      2.00000
    311      -0.3910      2.00000
    312      -0.3776      2.00000
    313      -0.3656      2.00000
    314      -0.3543      2.00000
    315      -0.3431      2.00000
    316      -0.3302      2.00000
    317      -0.3149      2.00000
    318      -0.3001      2.00000
    319      -0.2891      2.00000
    320      -0.2780      2.00000
    321      -0.2633      2.00000
    322      -0.2501      2.00000
    323      -0.2382      2.00000
    324      -0.2230      2.00000
    325      -0.2044      2.00000
    326      -0.1930      2.00000
    327      -0.1768      2.00000
    328      -0.1677      2.00000
    329      -0.1655      2.00000
    330      -0.1283      2.00000
    331      -0.0991      2.00000
    332      -0.0604      2.00000
    333      -0.0421      2.00000
    334      -0.0377      2.00000
    335      -0.0313      2.00000
    336      -0.0110      2.00000
    337       0.0172      2.00000
    338       0.0255      2.00000
    339       0.0383      2.00000
    340       0.0726      2.00000
    341       0.1033      2.00000
    342       0.1242      2.00000
    343       0.1528      2.00000
    344       0.1649      2.00000
    345       0.1849      2.00000
    346       0.1955      2.00000
    347       0.2153      2.00000
    348       0.2299      2.00000
    349       0.2693      2.00000
    350       0.2948      2.00000
    351       0.3019      2.00000
    352       0.3393      2.00000
    353       0.3652      2.00000
    354       0.3819      2.00000
    355       0.4098      2.00000
    356       0.4341      2.00000
    357       0.4499      2.00000
    358       0.4836      2.00000
    359       0.5069      2.00000
    360       0.5162      2.00000
    361       0.6052      2.00000
    362       0.6116      2.00000
    363       0.6394      2.00000
    364       0.6609      2.00000
    365       0.6768      2.00000
    366       0.7298      2.00000
    367       0.7730      2.00000
    368       0.8356      2.00000
    369       0.8551      2.00000
    370       0.8722      2.00000
    371       0.8898      2.00000
    372       0.9431      2.00000
    373       0.9516      2.00000
    374       0.9639      2.00000
    375       1.0056      2.00000
    376       1.0413      2.00000
    377       1.0603      2.00000
    378       1.0656      2.00000
    379       1.0792      2.00000
    380       1.1222      2.00000
    381       1.1360      2.00000
    382       1.1507      2.00000
    383       1.1865      2.00000
    384       1.1912      2.00000
    385       1.2074      2.00000
    386       1.2193      2.00000
    387       1.2255      2.00000
    388       1.2356      2.00000
    389       1.2481      2.00000
    390       1.2781      2.00000
    391       1.2839      2.00000
    392       1.3006      2.00000
    393       1.3248      2.00000
    394       1.3438      2.00000
    395       1.3519      2.00000
    396       1.3566      2.00000
    397       1.3734      2.00000
    398       1.3881      2.00000
    399       1.3988      2.00000
    400       1.4201      2.00000
    401       1.4300      2.00000
    402       1.4380      2.00000
    403       1.4579      2.00000
    404       1.4670      2.00000
    405       1.4747      2.00000
    406       1.4918      2.00000
    407       1.5165      2.00000
    408       1.5315      2.00000
    409       1.5548      2.00000
    410       1.5680      2.00000
    411       1.5782      2.00000
    412       1.5836      2.00000
    413       1.6025      2.00000
    414       1.6229      2.00000
    415       1.6508      2.00000
    416       1.6702      2.00000
    417       1.6820      2.00000
    418       1.7001      2.00000
    419       1.7202      2.00000
    420       1.7406      2.00000
    421       1.7579      2.00000
    422       1.7780      2.00000
    423       1.7948      2.00000
    424       1.8392      2.00000
    425       1.8906      2.00000
    426       1.9219      2.00000
    427       1.9522      2.00000
    428       2.0017      2.00000
    429       6.2932      0.00000
    430       7.7140      0.00000
    431       7.8637      0.00000
    432       7.9037      0.00000
    433       7.9158      0.00000
    434       8.0534      0.00000
    435       8.1563      0.00000
    436       8.2400      0.00000
    437       8.2749      0.00000
    438       8.3229      0.00000
    439       8.3869      0.00000
    440       8.4079      0.00000
    441       8.4940      0.00000
    442       8.5087      0.00000
    443       8.5216      0.00000
    444       8.5724      0.00000
    445       8.6100      0.00000
    446       8.6232      0.00000
    447       8.6450      0.00000
    448       8.6555      0.00000
    449       8.6789      0.00000
    450       8.6942      0.00000
    451       8.7338      0.00000
    452       8.7915      0.00000
    453       8.7967      0.00000
    454       8.8187      0.00000
    455       8.8423      0.00000
    456       8.8612      0.00000
    457       8.8758      0.00000
    458       8.8971      0.00000
    459       8.9084      0.00000
    460       8.9308      0.00000
    461       8.9430      0.00000
    462       8.9569      0.00000
    463       8.9888      0.00000
    464       9.0111      0.00000
    465       9.0277      0.00000
    466       9.0448      0.00000
    467       9.0676      0.00000
    468       9.0949      0.00000
    469       9.1109      0.00000
    470       9.1186      0.00000
    471       9.1346      0.00000
    472       9.1534      0.00000
    473       9.1675      0.00000
    474       9.1792      0.00000
    475       9.2020      0.00000
    476       9.2253      0.00000
    477       9.2273      0.00000
    478       9.2411      0.00000
    479       9.2589      0.00000
    480       9.2874      0.00000
    481       9.2938      0.00000
    482       9.3065      0.00000
    483       9.3145      0.00000
    484       9.3287      0.00000
    485       9.3542      0.00000
    486       9.3585      0.00000
    487       9.3742      0.00000
    488       9.3838      0.00000
    489       9.4085      0.00000
    490       9.4183      0.00000
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    492       9.4447      0.00000
    493       9.4702      0.00000
    494       9.4918      0.00000
    495       9.5029      0.00000
    496       9.5112      0.00000
    497       9.5179      0.00000
    498       9.5335      0.00000
    499       9.5383      0.00000
    500       9.5611      0.00000
    501       9.5676      0.00000
    502       9.5758      0.00000
    503       9.5874      0.00000
    504       9.6104      0.00000
    505       9.6198      0.00000
    506       9.6293      0.00000
    507       9.6485      0.00000
    508       9.6536      0.00000
    509       9.6628      0.00000
    510       9.6868      0.00000
    511       9.6880      0.00000
    512       9.7110      0.00000
    513       9.7177      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
 12.340 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.320  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.519   0.026   0.020  10.241  -0.035  -0.027
 -0.065   0.083   0.026  -8.597  -0.053  -0.035  10.346   0.071
 -0.043   0.054   0.020  -0.053  -8.549  -0.027   0.071  10.282
 -0.029   0.037  10.241  -0.035  -0.027 -12.160   0.047   0.036
  0.082  -0.105  -0.035  10.346   0.071   0.047 -12.301  -0.095
  0.054  -0.069  -0.027   0.071  10.282   0.036  -0.095 -12.215
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.153  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.29: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16636.39869-16636.41050-15278.70074    -0.00158    -0.00194    -0.00056
  Hartree  5681.72327  5681.71534  6409.01187    -0.00089    -0.00068    -0.00017
  E(xc)   -4017.17950 -4017.17966 -4012.31365    -0.00012    -0.00000    -0.00000
  Local   -2175.56940 -2175.55236 -4200.46126    -0.00014     0.00249     0.00080
  n-local -2152.60110 -2152.60062 -2169.12929     0.00139    -0.00005    -0.00001
  augment  1156.36472  1156.36681  1158.79002     0.00086     0.00001    -0.00001
  Kinetic 14973.66678 14973.66558 14923.89741    -0.00058     0.00022    -0.00008
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.01412   -50.01561   -48.92583    -0.00108     0.00005    -0.00002
  in kB     -48.90746   -48.90891   -47.84325    -0.00106     0.00005    -0.00002
  external pressure =      -48.55 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 0.434E+01 0.107E+03   -.111E+03 0.512E+01 -.134E+03   0.175E+02 -.946E+01 0.267E+02   0.671E-05 0.112E-03 -.455E-03
   0.970E+02 0.105E+02 0.727E+02   -.115E+03 -.176E+01 -.100E+03   0.183E+02 -.871E+01 0.275E+02   -.366E-03 -.138E-03 0.150E-02
   0.131E+03 0.157E+02 0.127E+03   -.148E+03 -.522E+01 -.153E+03   0.172E+02 -.104E+02 0.256E+02   -.126E-03 0.195E-03 -.133E-02
   -.868E+02 0.277E+01 -.125E+03   0.103E+03 -.138E+02 0.151E+03   -.159E+02 0.111E+02 -.266E+02   0.152E-03 -.594E-04 0.138E-02
   -.152E+03 -.104E+02 -.748E+02   0.170E+03 0.617E+00 0.103E+03   -.180E+02 0.978E+01 -.278E+02   0.326E-03 0.267E-03 -.784E-03
   -.875E+02 -.175E+01 -.901E+02   0.104E+03 -.873E+01 0.118E+03   -.166E+02 0.105E+02 -.276E+02   0.288E-05 0.136E-04 -.713E-03
   -.506E+02 0.790E+02 0.107E+03   0.512E+02 -.989E+02 -.134E+03   -.546E+00 0.199E+02 0.267E+02   -.100E-03 -.504E-04 -.456E-03
   -.576E+02 0.788E+02 0.727E+02   0.592E+02 -.991E+02 -.100E+03   -.162E+01 0.202E+02 0.275E+02   0.302E-03 -.247E-03 0.150E-02
   -.790E+02 0.106E+03 0.127E+03   0.786E+02 -.126E+03 -.153E+03   0.454E+00 0.201E+02 0.256E+02   -.105E-03 -.207E-03 -.133E-02
   0.410E+02 -.766E+02 -.125E+03   -.394E+02 0.959E+02 0.151E+03   -.161E+01 -.193E+02 -.266E+02   -.241E-04 0.161E-03 0.138E-02
   0.848E+02 -.126E+03 -.748E+02   -.854E+02 0.147E+03 0.103E+03   0.504E+00 -.204E+02 -.278E+02   -.392E-03 0.149E-03 -.783E-03
   0.453E+02 -.749E+02 -.901E+02   -.445E+02 0.945E+02 0.118E+03   -.801E+00 -.196E+02 -.276E+02   -.126E-04 -.488E-05 -.713E-03
   -.431E+02 -.833E+02 0.107E+03   0.600E+02 0.937E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   0.935E-04 -.618E-04 -.455E-03
   -.395E+02 -.893E+02 0.727E+02   0.562E+02 0.101E+03 -.100E+03   -.167E+02 -.115E+02 0.275E+02   0.630E-04 0.384E-03 0.150E-02
   -.519E+02 -.121E+03 0.127E+03   0.695E+02 0.131E+03 -.153E+03   -.176E+02 -.965E+01 0.256E+02   0.232E-03 0.114E-04 -.133E-02
   0.458E+02 0.738E+02 -.125E+03   -.634E+02 -.821E+02 0.151E+03   0.175E+02 0.826E+01 -.266E+02   -.127E-03 -.102E-03 0.138E-02
   0.668E+02 0.137E+03 -.748E+02   -.843E+02 -.147E+03 0.103E+03   0.175E+02 0.107E+02 -.278E+02   0.672E-04 -.415E-03 -.782E-03
   0.422E+02 0.767E+02 -.901E+02   -.596E+02 -.858E+02 0.118E+03   0.174E+02 0.909E+01 -.276E+02   0.101E-04 -.895E-05 -.713E-03
   -.939E+02 -.586E+01 0.905E+02   0.112E+03 -.332E+01 -.118E+03   -.178E+02 0.918E+01 0.271E+02   -.930E-04 0.365E-04 0.829E-03
   -.147E+03 -.101E+02 0.640E+02   0.166E+03 0.130E+01 -.914E+02   -.187E+02 0.883E+01 0.274E+02   0.181E-03 0.796E-04 0.166E-03
   -.926E+02 -.111E+01 0.128E+03   0.110E+03 -.862E+01 -.154E+03   -.171E+02 0.973E+01 0.264E+02   0.238E-03 0.668E-05 -.101E-02
   0.875E+02 0.192E+00 -.107E+03   -.104E+03 0.105E+02 0.134E+03   0.163E+02 -.107E+02 -.271E+02   0.888E-05 0.146E-03 0.423E-03
   0.116E+03 0.927E+01 -.128E+03   -.132E+03 0.217E+01 0.154E+03   0.161E+02 -.114E+02 -.262E+02   -.146E-03 0.173E-03 0.982E-03
   0.923E+02 0.741E+01 -.703E+02   -.110E+03 0.258E+01 0.984E+02   0.172E+02 -.999E+01 -.281E+02   -.280E-03 -.344E-04 -.107E-02
   0.520E+02 -.784E+02 0.905E+02   -.530E+02 0.984E+02 -.118E+03   0.953E+00 -.200E+02 0.271E+02   0.152E-04 -.986E-04 0.828E-03
   0.825E+02 -.123E+03 0.640E+02   -.842E+02 0.143E+03 -.914E+02   0.170E+01 -.206E+02 0.274E+02   -.159E-03 0.117E-03 0.166E-03
   0.473E+02 -.796E+02 0.128E+03   -.474E+02 0.994E+02 -.154E+03   0.145E+00 -.197E+02 0.264E+02   -.124E-03 0.203E-03 -.101E-02
   -.439E+02 0.757E+02 -.107E+03   0.428E+02 -.952E+02 0.134E+03   0.113E+01 0.195E+02 -.271E+02   -.130E-03 -.653E-04 0.423E-03
   -.659E+02 0.955E+02 -.128E+03   0.640E+02 -.115E+03 0.154E+03   0.185E+01 0.197E+02 -.262E+02   -.756E-04 -.212E-03 0.981E-03
   -.526E+02 0.762E+02 -.703E+02   0.525E+02 -.961E+02 0.984E+02   0.568E-01 0.199E+02 -.281E+02   0.170E-03 -.226E-03 -.107E-02
   0.419E+02 0.842E+02 0.905E+02   -.587E+02 -.951E+02 -.118E+03   0.169E+02 0.108E+02 0.271E+02   0.774E-04 0.624E-04 0.829E-03
   0.649E+02 0.133E+03 0.640E+02   -.819E+02 -.145E+03 -.914E+02   0.170E+02 0.118E+02 0.274E+02   -.218E-04 -.196E-03 0.164E-03
   0.453E+02 0.807E+02 0.128E+03   -.623E+02 -.907E+02 -.154E+03   0.170E+02 0.998E+01 0.264E+02   -.114E-03 -.209E-03 -.101E-02
   -.436E+02 -.759E+02 -.107E+03   0.610E+02 0.846E+02 0.134E+03   -.174E+02 -.876E+01 -.271E+02   0.122E-03 -.804E-04 0.423E-03
   -.498E+02 -.105E+03 -.128E+03   0.678E+02 0.113E+03 0.154E+03   -.180E+02 -.824E+01 -.262E+02   0.221E-03 0.389E-04 0.981E-03
   -.397E+02 -.836E+02 -.703E+02   0.570E+02 0.935E+02 0.984E+02   -.172E+02 -.989E+01 -.281E+02   0.111E-03 0.258E-03 -.107E-02
   -.635E+02 -.242E+02 0.794E+00   0.893E+02 0.434E+02 -.738E+00   -.258E+02 -.192E+02 -.582E-01   0.796E-04 0.137E-03 -.768E-04
   -.671E+02 -.217E+02 -.338E+02   0.930E+02 0.407E+02 0.339E+02   -.259E+02 -.189E+02 -.711E-01   -.276E-03 0.179E-03 0.111E-02
   -.683E+02 -.186E+02 0.344E+02   0.943E+02 0.374E+02 -.344E+02   -.260E+02 -.188E+02 0.513E-02   -.293E-03 0.294E-03 -.114E-02
   0.637E+02 0.237E+02 -.162E+02   -.895E+02 -.428E+02 0.162E+02   0.258E+02 0.191E+02 -.278E-01   -.270E-03 -.139E-03 0.974E-03
   0.541E+02 0.174E+02 -.257E+01   -.780E+02 -.392E+02 0.264E+01   0.239E+02 0.218E+02 -.672E-01   -.289E-03 0.107E-03 -.294E-03
   0.632E+02 0.231E+02 0.173E+02   -.889E+02 -.422E+02 -.170E+02   0.257E+02 0.191E+02 -.224E+00   -.245E-03 -.196E-03 -.776E-03
   0.527E+02 -.429E+02 0.794E+00   -.822E+02 0.556E+02 -.738E+00   0.295E+02 -.127E+02 -.581E-01   -.159E-03 0.766E-06 -.771E-04
   0.524E+02 -.472E+02 -.338E+02   -.818E+02 0.602E+02 0.339E+02   0.294E+02 -.130E+02 -.712E-01   -.176E-04 -.331E-03 0.111E-02
   0.502E+02 -.498E+02 0.344E+02   -.795E+02 0.630E+02 -.344E+02   0.293E+02 -.132E+02 0.515E-02   -.109E-03 -.403E-03 -.114E-02
   -.524E+02 0.433E+02 -.162E+02   0.818E+02 -.561E+02 0.162E+02   -.294E+02 0.128E+02 -.277E-01   0.254E-03 -.165E-03 0.974E-03
   -.422E+02 0.382E+02 -.257E+01   0.730E+02 -.480E+02 0.264E+01   -.308E+02 0.978E+01 -.672E-01   0.505E-04 -.305E-03 -.295E-03
   -.516E+02 0.432E+02 0.173E+02   0.810E+02 -.559E+02 -.170E+02   -.294E+02 0.127E+02 -.224E+00   0.292E-03 -.115E-03 -.776E-03
   0.108E+02 0.671E+02 0.794E+00   -.707E+01 -.990E+02 -.738E+00   -.372E+01 0.319E+02 -.582E-01   0.784E-04 -.138E-03 -.769E-04
   0.147E+02 0.690E+02 -.338E+02   -.113E+02 -.101E+03 0.339E+02   -.345E+01 0.319E+02 -.711E-01   0.294E-03 0.149E-03 0.111E-02
   0.180E+02 0.684E+02 0.344E+02   -.148E+02 -.100E+03 -.344E+02   -.323E+01 0.319E+02 0.520E-02   0.401E-03 0.107E-03 -.114E-02
   -.113E+02 -.671E+02 -.162E+02   0.767E+01 0.989E+02 0.162E+02   0.365E+01 -.319E+02 -.277E-01   0.156E-04 0.303E-03 0.973E-03
   -.120E+02 -.556E+02 -.257E+01   0.505E+01 0.872E+02 0.264E+01   0.692E+01 -.316E+02 -.672E-01   0.238E-03 0.196E-03 -.294E-03
   -.116E+02 -.663E+02 0.173E+02   0.788E+01 0.981E+02 -.170E+02   0.368E+01 -.318E+02 -.224E+00   -.458E-04 0.311E-03 -.776E-03
   -.860E+02 0.132E+02 0.333E+01   0.114E+03 0.159E+01 -.402E+01   -.285E+02 -.148E+02 0.696E+00   -.337E-05 0.345E-04 0.402E-05
   -.881E+02 0.175E+02 -.235E+02   0.117E+03 -.260E+01 0.218E+02   -.285E+02 -.149E+02 0.161E+01   -.943E-04 0.347E-03 0.104E-02
   -.904E+02 0.204E+02 0.289E+02   0.119E+03 -.559E+01 -.287E+02   -.288E+02 -.148E+02 -.217E+00   -.167E-04 0.319E-03 -.107E-02
   0.861E+02 -.125E+02 -.142E+02   -.115E+03 -.230E+01 0.133E+02   0.285E+02 0.148E+02 0.987E+00   -.186E-05 -.195E-04 0.103E-02
   0.700E+02 0.890E+01 -.125E+01   -.959E+02 -.251E+02 0.796E+00   0.259E+02 0.162E+02 0.464E+00   -.175E-03 0.135E-04 -.953E-04
   0.856E+02 -.120E+02 0.217E+02   -.114E+03 -.288E+01 -.222E+02   0.284E+02 0.149E+02 0.449E+00   -.655E-04 0.550E-04 -.760E-03
   0.316E+02 -.811E+02 0.333E+01   -.586E+02 0.984E+02 -.402E+01   0.271E+02 -.172E+02 0.697E+00   -.277E-04 -.201E-04 0.372E-05
   0.289E+02 -.850E+02 -.235E+02   -.561E+02 0.102E+03 0.218E+02   0.272E+02 -.173E+02 0.161E+01   -.253E-03 -.254E-03 0.104E-02
   0.275E+02 -.885E+02 0.289E+02   -.548E+02 0.106E+03 -.287E+02   0.272E+02 -.175E+02 -.217E+00   -.267E-03 -.174E-03 -.107E-02
   -.322E+02 0.809E+02 -.142E+02   0.593E+02 -.982E+02 0.133E+02   -.271E+02 0.173E+02 0.987E+00   0.179E-04 0.740E-05 0.103E-02
   -.427E+02 0.561E+02 -.125E+01   0.697E+02 -.705E+02 0.796E+00   -.270E+02 0.143E+02 0.464E+00   0.775E-04 -.158E-03 -.950E-04
   -.324E+02 0.801E+02 0.217E+02   0.595E+02 -.974E+02 -.222E+02   -.271E+02 0.172E+02 0.449E+00   -.160E-04 -.843E-04 -.760E-03
   0.545E+02 0.679E+02 0.333E+01   -.559E+02 -.100E+03 -.402E+01   0.139E+01 0.321E+02 0.696E+00   0.315E-04 -.140E-04 0.389E-05
   0.592E+02 0.676E+02 -.235E+02   -.606E+02 -.997E+02 0.218E+02   0.139E+01 0.322E+02 0.161E+01   0.346E-03 -.923E-04 0.104E-02
   0.629E+02 0.681E+02 0.289E+02   -.644E+02 -.100E+03 -.287E+02   0.155E+01 0.323E+02 -.217E+00   0.283E-03 -.145E-03 -.107E-02
   -.539E+02 -.683E+02 -.142E+02   0.553E+02 0.100E+03 0.133E+02   -.141E+01 -.321E+02 0.987E+00   -.160E-04 0.112E-04 0.103E-02
   -.273E+02 -.650E+02 -.125E+01   0.262E+02 0.956E+02 0.796E+00   0.107E+01 -.305E+02 0.464E+00   0.984E-04 0.145E-03 -.952E-04
   -.532E+02 -.682E+02 0.217E+02   0.545E+02 0.100E+03 -.222E+02   -.135E+01 -.321E+02 0.449E+00   0.804E-04 0.280E-04 -.760E-03
   -.193E-03 -.517E-03 0.295E+02   0.156E-03 0.554E-03 -.624E+02   0.382E-04 -.391E-04 0.329E+02   -.452E-06 -.715E-08 -.779E-04
   0.444E-03 -.222E-03 0.105E+03   -.472E-03 0.221E-03 -.137E+03   0.263E-04 -.999E-06 0.326E+02   -.586E-06 0.159E-05 -.387E-03
   0.277E-03 0.533E-03 0.896E+01   -.250E-03 -.578E-03 -.419E+02   -.287E-04 0.436E-04 0.329E+02   -.876E-07 0.241E-06 0.114E-02
   0.880E-04 -.711E-03 -.422E+02   -.107E-03 0.699E-03 0.878E+01   0.112E-04 0.172E-04 0.334E+02   0.159E-06 0.795E-06 0.122E-02
   0.302E-03 0.378E-03 0.484E+02   -.312E-03 -.371E-03 -.811E+02   0.117E-04 -.479E-05 0.327E+02   -.275E-06 0.228E-06 -.119E-02
   0.108E+03 0.480E+02 0.529E+01   -.106E+03 -.488E+02 -.522E+01   -.196E+01 0.769E+00 -.755E-01   0.205E-03 -.241E-03 -.563E-04
   0.117E+03 0.584E+02 -.792E+02   -.115E+03 -.592E+02 0.784E+02   -.186E+01 0.759E+00 0.727E+00   -.247E-04 -.283E-03 0.228E-02
   0.126E+03 0.653E+02 0.994E+02   -.124E+03 -.663E+02 -.984E+02   -.177E+01 0.994E+00 -.953E+00   -.295E-05 -.341E-03 -.213E-02
   -.108E+03 -.481E+02 -.316E+02   0.106E+03 0.489E+02 0.313E+02   0.200E+01 -.763E+00 0.377E+00   0.820E-04 -.840E-04 0.210E-02
   -.145E+03 -.184E+03 -.112E+02   0.142E+03 0.182E+03 0.112E+02   0.302E+01 0.230E+01 -.531E-02   0.459E-03 0.476E-04 -.537E-03
   -.107E+03 -.474E+02 0.419E+02   0.105E+03 0.481E+02 -.414E+02   0.201E+01 -.766E+00 -.510E+00   0.115E-03 -.129E-04 -.168E-02
   -.953E+02 0.691E+02 0.529E+01   0.950E+02 -.671E+02 -.522E+01   0.315E+00 -.208E+01 -.754E-01   0.106E-03 0.300E-03 -.561E-04
   -.109E+03 0.717E+02 -.792E+02   0.109E+03 -.697E+02 0.784E+02   0.270E+00 -.199E+01 0.727E+00   0.259E-03 0.121E-03 0.228E-02
   -.120E+03 0.766E+02 0.994E+02   0.120E+03 -.745E+02 -.984E+02   0.254E-01 -.203E+01 -.953E+00   0.298E-03 0.171E-03 -.212E-02
   0.956E+02 -.693E+02 -.316E+02   -.952E+02 0.671E+02 0.313E+02   -.341E+00 0.211E+01 0.377E+00   0.321E-04 0.114E-03 0.210E-02
   0.232E+03 -.331E+02 -.112E+02   -.228E+03 0.317E+02 0.112E+02   -.350E+01 0.147E+01 -.532E-02   -.271E-03 0.375E-03 -.537E-03
   0.947E+02 -.693E+02 0.419E+02   -.944E+02 0.672E+02 -.414E+02   -.343E+00 0.213E+01 -.510E+00   -.469E-04 0.106E-03 -.168E-02
   -.122E+02 -.117E+03 0.529E+01   0.106E+02 0.116E+03 -.522E+01   0.165E+01 0.131E+01 -.754E-01   -.312E-03 -.581E-04 -.569E-04
   -.768E+01 -.130E+03 -.792E+02   0.609E+01 0.129E+03 0.784E+02   0.158E+01 0.123E+01 0.727E+00   -.232E-03 0.162E-03 0.228E-02
   -.649E+01 -.142E+03 0.994E+02   0.473E+01 0.141E+03 -.984E+02   0.175E+01 0.104E+01 -.953E+00   -.294E-03 0.172E-03 -.212E-02
   0.122E+02 0.117E+03 -.316E+02   -.105E+02 -.116E+03 0.313E+02   -.166E+01 -.135E+01 0.377E+00   -.115E-03 -.287E-04 0.210E-02
   -.873E+02 0.217E+03 -.112E+02   0.868E+02 -.214E+03 0.112E+02   0.479E+00 -.376E+01 -.532E-02   -.186E-03 -.422E-03 -.536E-03
   0.127E+02 0.117E+03 0.419E+02   -.110E+02 -.115E+03 -.414E+02   -.167E+01 -.136E+01 -.510E+00   -.693E-04 -.933E-04 -.168E-02
   0.189E-04 0.454E-03 -.110E+03   -.345E-04 -.441E-03 0.109E+03   0.106E-04 -.108E-04 0.549E+00   -.294E-06 -.578E-06 0.215E-02
   -.155E-03 0.103E-04 0.934E+01   0.167E-03 -.184E-04 -.802E+01   -.629E-05 0.449E-05 -.131E+01   -.260E-06 0.145E-06 -.241E-02
   0.119E-02 0.416E-03 -.325E+02   -.116E-02 -.410E-03 0.329E+02   -.251E-04 -.287E-05 -.356E+00   -.379E-06 0.159E-07 -.127E-02
   -.108E-02 -.198E-04 0.947E+00   0.107E-02 0.481E-04 -.183E+01   0.226E-04 -.235E-04 0.879E+00   -.548E-06 -.693E-06 0.242E-02
   -.195E-03 -.103E-03 0.102E+03   0.172E-03 0.914E-04 -.101E+03   0.186E-04 0.794E-05 -.114E+01   -.805E-06 -.132E-05 -.242E-02
   -.159E-02 0.485E-03 0.721E+02   0.157E-02 -.453E-03 -.720E+02   0.209E-04 -.305E-04 -.144E+00   0.379E-06 -.459E-07 -.966E-03
   -.623E-03 -.633E-03 -.724E+02   0.610E-03 0.619E-03 0.722E+02   0.118E-04 0.145E-04 0.185E+00   0.558E-06 -.262E-06 0.109E-02
   0.317E-03 0.311E-04 -.106E+03   -.314E-03 -.200E-04 0.105E+03   -.330E-05 -.249E-05 0.101E+01   -.158E-05 -.643E-06 0.168E-02
   -.114E-02 0.934E-03 0.104E+01   0.111E-02 -.909E-03 -.137E+00   0.302E-04 -.347E-04 -.900E+00   0.532E-06 -.672E-06 -.180E-02
   0.139E-02 0.225E-03 0.331E+02   -.138E-02 -.241E-03 -.335E+02   -.203E-04 0.167E-04 0.409E+00   -.277E-06 -.534E-06 0.139E-02
   0.534E-03 -.525E-03 -.137E+02   -.514E-03 0.512E-03 0.125E+02   -.205E-04 0.138E-04 0.120E+01   -.557E-06 -.550E-06 0.157E-02
   0.687E-03 0.114E-04 0.111E+03   -.653E-03 -.228E-04 -.111E+03   -.315E-04 0.126E-04 -.547E+00   -.583E-06 0.156E-06 -.146E-02
   0.953E+01 0.416E+02 0.159E+01   -.105E+02 -.409E+02 -.145E+01   0.100E+01 -.740E+00 -.140E+00   -.704E-04 0.327E-03 0.295E-04
   0.147E+02 0.459E+02 -.246E+02   -.156E+02 -.450E+02 0.243E+02   0.958E+00 -.822E+00 0.220E+00   -.246E-03 0.310E-03 0.137E-02
   0.161E+02 0.479E+02 0.273E+02   -.170E+02 -.470E+02 -.267E+02   0.914E+00 -.893E+00 -.563E+00   -.352E-03 0.399E-03 -.137E-02
   -.940E+01 -.414E+02 -.133E+02   0.104E+02 0.406E+02 0.132E+02   -.989E+00 0.788E+00 0.128E+00   0.277E-05 0.951E-05 0.141E-02
   -.387E+02 -.291E+02 -.221E+01   0.409E+02 0.285E+02 0.240E+01   -.219E+01 0.602E+00 -.194E+00   -.125E-03 0.429E-03 -.322E-03
   -.962E+01 -.412E+02 0.173E+02   0.106E+02 0.404E+02 -.169E+02   -.102E+01 0.812E+00 -.373E+00   0.161E-04 0.330E-04 -.107E-02
   -.408E+02 -.126E+02 0.159E+01   0.407E+02 0.113E+02 -.145E+01   0.139E+00 0.124E+01 -.140E+00   -.247E-03 -.224E-03 0.294E-04
   -.471E+02 -.102E+02 -.246E+02   0.468E+02 0.898E+01 0.243E+02   0.233E+00 0.124E+01 0.220E+00   -.144E-03 -.366E-03 0.137E-02
   -.496E+02 -.999E+01 0.273E+02   0.492E+02 0.875E+01 -.267E+02   0.316E+00 0.124E+01 -.563E+00   -.168E-03 -.506E-03 -.137E-02
   0.405E+02 0.126E+02 -.133E+02   -.404E+02 -.113E+02 0.132E+02   -.188E+00 -.125E+01 0.128E+00   -.895E-05 -.261E-05 0.141E-02
   0.446E+02 -.189E+02 -.221E+01   -.451E+02 0.211E+02 0.240E+01   0.576E+00 -.220E+01 -.194E+00   -.309E-03 -.321E-03 -.321E-03
   0.405E+02 0.123E+02 0.173E+02   -.403E+02 -.110E+02 -.169E+02   -.191E+00 -.129E+01 -.373E+00   -.360E-04 -.253E-05 -.107E-02
   0.313E+02 -.291E+02 0.159E+01   -.301E+02 0.296E+02 -.145E+01   -.114E+01 -.499E+00 -.140E+00   0.318E-03 -.102E-03 0.292E-04
   0.324E+02 -.356E+02 -.246E+02   -.312E+02 0.361E+02 0.243E+02   -.119E+01 -.419E+00 0.220E+00   0.390E-03 0.562E-04 0.137E-02
   0.334E+02 -.379E+02 0.273E+02   -.322E+02 0.383E+02 -.267E+02   -.123E+01 -.345E+00 -.563E+00   0.522E-03 0.105E-03 -.137E-02
   -.311E+02 0.288E+02 -.133E+02   0.300E+02 -.293E+02 0.132E+02   0.118E+01 0.463E+00 0.128E+00   0.633E-05 -.680E-05 0.141E-02
   -.590E+01 0.480E+02 -.221E+01   0.428E+01 -.496E+02 0.240E+01   0.162E+01 0.160E+01 -.194E+00   0.433E-03 -.108E-03 -.321E-03
   -.309E+02 0.289E+02 0.173E+02   0.296E+02 -.294E+02 -.169E+02   0.122E+01 0.481E+00 -.373E+00   0.202E-04 -.301E-04 -.107E-02
   0.224E-04 0.337E-04 -.786E+02   -.322E-04 -.336E-04 0.865E+02   0.887E-05 -.121E-05 -.787E+01   0.451E-08 0.365E-07 0.312E-03
   0.322E-04 -.157E-03 -.955E+02   -.172E-04 0.165E-03 0.103E+03   -.126E-04 -.840E-05 -.787E+01   0.263E-07 0.136E-06 0.183E-03
   0.880E-05 0.116E-03 -.732E+02   -.136E-04 -.127E-03 0.810E+02   0.401E-05 0.919E-05 -.784E+01   -.610E-07 0.384E-07 -.738E-04
   -.295E-04 -.746E-04 -.762E+02   0.432E-04 0.760E-04 0.841E+02   -.123E-04 -.844E-06 -.786E+01   -.702E-07 0.985E-08 0.965E-04
   0.161E-04 -.385E-04 -.659E+02   -.643E-05 0.401E-04 0.737E+02   -.119E-04 -.162E-05 -.786E+01   -.667E-07 0.206E-06 -.370E-03
 -----------------------------------------------------------------------------------------------
   0.250E-04 -.113E-03 -.123E+03   0.314E-13 0.863E-12 0.114E-12   -.468E-04 0.174E-03 0.123E+03   -.225E-05 -.917E-05 0.505E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84075      0.68321      0.42356        -0.000645     -0.000057     -0.004687
      2.83082      0.65866      7.35528        -0.019641     -0.009108     -0.015190
      2.91328      0.71756     14.23069        -0.001525     -0.002203     -0.008479
      1.86236      7.53177      6.38310         0.000241     -0.002265      0.003564
      2.09868      7.59560     13.26913         0.014605     -0.000397      0.015891
      1.88145      7.55143     20.19882         0.004964     -0.000336      0.005391
      7.54011      2.11855      0.42356         0.000373     -0.000522     -0.004675
      7.56634      2.12223      7.35528         0.017715     -0.012460     -0.015150
      7.47410      2.16420     14.23069         0.002655     -0.000232     -0.008515
     -2.67781      6.11937      6.38310         0.001842      0.001357      0.003581
     -2.85125      6.29212     13.26913        -0.006959      0.012835      0.015890
     -2.70438      6.12608     20.19882        -0.002187      0.004433      0.005326
      3.94738      5.47064      0.42356         0.000275      0.000597     -0.004685
      3.93108      5.49153      7.35528         0.001921      0.021568     -0.015167
      3.94086      5.39066     14.23069        -0.001135      0.002420     -0.008484
      0.81546      2.89367      6.38310        -0.002077      0.000927      0.003551
      0.75256      2.65710     13.26913        -0.007668     -0.012458      0.015934
      0.82293      2.86731     20.19882        -0.002759     -0.004126      0.005360
      1.94597      7.59673      3.88330         0.001348      0.001468     -0.001456
      2.13771      7.62868     10.80744         0.002456     -0.009529     -0.013208
      1.93042      7.58040     17.69697         0.000908     -0.002250     -0.003959
      2.90543      0.72707      2.92534        -0.000702      0.000330      0.001871
      2.96802      0.75299      9.85782         0.005435     -0.003956      0.004087
      2.90679      0.69995     16.73564        -0.016085     -0.005324      0.017848
     -2.77589      6.15930      3.88330        -0.001951      0.000453     -0.001486
     -2.89941      6.30938     10.80744         0.007032      0.006863     -0.013184
     -2.75396      6.15401     17.69697         0.001498      0.001899     -0.003958
      7.46979      2.15264      2.92534         0.000061     -0.000768      0.001886
      7.41603      2.19389      9.85782         0.000728      0.006657      0.004113
      7.49259      2.16737     16.73564         0.012644     -0.011242      0.017813
      0.82991      2.78878      3.88330         0.000604     -0.001900     -0.001452
      0.76170      2.60676     10.80744        -0.009498      0.002637     -0.013256
      0.82353      2.81041     17.69697        -0.002379      0.000353     -0.003918
      3.95302      5.39270      2.92534         0.000637      0.000450      0.001899
      3.94418      5.32553      9.85782        -0.006149     -0.002718      0.004067
      3.92886      5.40508     16.73564         0.003418      0.016575      0.017817
     -0.84654      4.02741      1.67163         0.006302      0.008335     -0.001995
     -0.85036      4.03808      8.61631        -0.000718      0.017487     -0.003001
     -0.85391      4.04400     15.45988         0.001676      0.021577      0.004332
      5.62074      4.24989      5.13839        -0.006798     -0.004027     -0.007473
      5.58072      4.30787     12.04018        -0.007655     -0.009212      0.000930
      5.62063      4.24886     18.94208        -0.006663     -0.006524      0.004697
      1.71151      5.52557      1.67162        -0.010384      0.001297     -0.001992
      1.70418      5.51693      8.61631        -0.014789     -0.009367     -0.003016
      1.70082      5.51090     15.45988        -0.019515     -0.009319      0.004343
      3.06127      2.74277      5.13839         0.006889     -0.003869     -0.007473
      3.03107      2.67911     12.04018         0.011829     -0.002028      0.000925
      3.06222      2.74319     18.94208         0.009005     -0.002524      0.004708
     -0.86497      6.99183      1.67163         0.004065     -0.009627     -0.002005
     -0.85382      6.98981      8.61631         0.015532     -0.008154     -0.003009
     -0.84692      6.98991     15.45988         0.017843     -0.012266      0.004345
      5.64623      1.27976      5.13839        -0.000094      0.007898     -0.007471
      5.71645      1.28543     12.04018        -0.004149      0.011219      0.000931
      5.64539      1.28036     18.94208        -0.002328      0.009118      0.004710
      5.02684      1.03033      1.62935         0.004522     -0.001459      0.000591
      5.04731      1.02395      8.51592         0.007414      0.010464     -0.003209
      5.05959      1.02374     15.48015         0.016099      0.008351     -0.002517
     -0.25039      7.24338      5.07828        -0.007317      0.000982      0.004302
     -0.06597      7.22627     12.01069        -0.011434     -0.024051      0.005522
     -0.24792      7.24192     18.91089        -0.008255      0.001635     -0.001925
      6.14645      3.83819      1.62934        -0.001002      0.004686      0.000644
      6.14174      3.85912      8.51592        -0.012717      0.001138     -0.003208
      6.13577      3.86985     15.48015        -0.015283      0.009768     -0.002519
     -1.37168      4.43388      5.07827         0.002857     -0.006860      0.004295
     -1.44907      4.60215     12.01069         0.026545      0.002128      0.005524
     -1.37165      4.43675     18.91089         0.002718     -0.007969     -0.001939
      3.15496      3.40388      1.62935        -0.003559     -0.003201      0.000648
      3.13920      3.38934      8.51592         0.005364     -0.011598     -0.003222
      3.13288      3.37880     15.48015        -0.000819     -0.018070     -0.002521
      1.62206      4.86756      5.07828         0.004515      0.005870      0.004297
      1.51503      4.71640     12.01069        -0.015115      0.021911      0.005519
      1.61956      4.86616     18.91089         0.005545      0.006284     -0.001929
      0.00000     -0.00000      1.89732         0.000001     -0.000002     -0.002698
     -4.77607      8.27241     15.81729        -0.000002     -0.000002      0.015096
     -0.00000      0.00000      5.36828        -0.000001     -0.000002     -0.014250
      0.00000     -0.00000      8.75879        -0.000007      0.000006      0.002025
     -0.00000      0.00000     19.16270         0.000002      0.000001      0.002685
      1.19595      2.07117      1.65199         0.001425     -0.001098     -0.001113
      1.19131      2.05737      8.50969         0.004134      0.004542     -0.002891
      1.19072      2.02740     15.52894         0.005440     -0.000976      0.003485
      3.58163      6.20065      5.08846        -0.000679      0.002299      0.000035
      3.48280      5.90733     12.03622         0.001312      0.002364      0.000943
      3.57669      6.19734     18.95251        -0.001458     -0.001464     -0.002590
      7.16050      0.00013      1.65199         0.000239      0.001787     -0.001121
      7.17477      0.00302      8.50969        -0.005999      0.001296     -0.002896
      7.20102      0.01750     15.52894        -0.001883      0.005201      0.003500
      2.39141      0.00146      5.08846        -0.001650     -0.001742      0.000038
      2.69485      0.06253     12.03623        -0.002699     -0.000051      0.000944
      2.39675     -0.00116     18.95251         0.001997     -0.000534     -0.002593
     -3.58037      6.20110      1.65199        -0.001663     -0.000686     -0.001121
     -3.59000      6.21202      8.50969         0.001883     -0.005848     -0.002893
     -3.61566      6.22751     15.52894        -0.003564     -0.004221      0.003490
     -1.19697      2.07030      5.08846         0.002331     -0.000555      0.000033
     -1.40158      2.30255     12.03622         0.001393     -0.002310      0.000954
     -1.19737      2.07623     18.95251        -0.000543      0.001987     -0.002595
     -0.00000      5.51494      6.81755        -0.000005      0.000002     -0.011027
     -0.00000      5.51494     13.80298         0.000006     -0.000004      0.004777
     -0.00000      5.51494     20.67915         0.000001      0.000002     -0.000446
      4.77608      2.75747      6.78959         0.000006      0.000004      0.001643
      4.77608      2.75747     13.79896        -0.000005     -0.000006     -0.004602
      4.77608      2.75747     20.65850         0.000003      0.000001      0.001717
      4.77608      2.75747      3.37919        -0.000000     -0.000000     -0.007971
      4.77608      2.75747     10.24595        -0.000002      0.000008     -0.000761
      4.77608      2.75747     17.25319        -0.000001     -0.000011      0.002614
      0.00000      5.51494      3.35640        -0.000002     -0.000001      0.001462
      0.00000      5.51494     10.25037        -0.000001     -0.000000      0.007477
     -0.00000      5.51494     17.21796         0.000002      0.000001      0.003286
      3.67321      0.25063      1.66254        -0.005361      0.012260      0.000833
      3.69257      0.24975      8.57494        -0.002329      0.002522      0.003427
      3.70419      0.25040     15.48978        -0.003812      0.001369      0.001661
      1.10411      8.02009      5.11590         0.010066     -0.009614     -0.013207
      1.27715      8.04146     12.03219        -0.001592     -0.001571     -0.006357
      1.10597      8.02080     18.94108         0.007420     -0.007577      0.007074
      7.49850      3.05577      1.66254        -0.007890     -0.010815      0.000792
      7.48959      3.07298      8.57494        -0.001107     -0.003168      0.003360
      7.48321      3.08272     15.48977         0.000753     -0.003973      0.001735
     -2.72159      5.21855      5.11590         0.003246      0.013502     -0.013185
     -2.82660      5.35773     12.03219         0.002166     -0.000567     -0.006372
     -2.72313      5.21981     18.94108         0.002759      0.010211      0.007164
      3.15653      4.96600      1.66254         0.013308     -0.001485      0.000781
      3.14608      4.94968      8.57493         0.003340      0.000685      0.003450
      3.14084      4.93929     15.48977         0.003069      0.002607      0.001703
      1.61748      3.30618      5.11590        -0.013368     -0.003950     -0.013193
      1.54945      3.14564     12.03219        -0.000553      0.002209     -0.006342
      1.61715      3.30421     18.94108        -0.010249     -0.002627      0.007070
     -0.00000      0.00000      6.34586        -0.000001     -0.000001      0.015927
      0.00000     -0.00000      9.73410         0.000003     -0.000001      0.016004
     -0.00000      0.00000     20.14199        -0.000001     -0.000001     -0.017673
     -4.77607      8.27241      2.87565         0.000001      0.000000      0.000404
     -4.77607      8.27241     16.79699        -0.000002     -0.000000      0.004493
 -----------------------------------------------------------------------------------
    total drift:                               -0.000024      0.000052      0.009434


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.84974245 eV

  energy  without entropy=     -926.84974245  energy(sigma->0) =     -926.84974245
 
 d Force = 0.4863909E-03[ 0.408E-03, 0.565E-03]  d Energy = 0.4866829E-03-0.292E-06
 d Force = 0.1805959E+00[ 0.179E+00, 0.182E+00]  d Ewald  = 0.1805950E+00 0.890E-06


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000487  1 .order   -0.000486   -0.000565   -0.000408
  (g-gl).g = 0.699E-03      g.g   = 0.755E-03  gl.gl    = 0.525E-03
 g(Force)  = 0.755E-03   g(Stress)= 0.000E+00 ortho     = 0.355E-04
 gamma     =   1.33276
 trial     =   0.70357
 opt step  =   2.53983  (harmonic =   2.53983) maximal distance =0.00427039
 next E    =  -926.850275   (d E  =  -0.00102)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60883.66 KBytes
  max/ min on nodes  :       5698.55       4749.30

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.51: real time    9.56


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.47
       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    1.58: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.1391752E-02  (-0.9843980E-01)
 number of electron     855.9999976 magnetization 
 augmentation part      122.1712773 magnetization 

 Broyden mixing:
  rms(total) = 0.22691E-01    rms(broyden)= 0.22559E-01
  rms(prec ) = 0.23037E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.51161342
  -Hartree energ DENC   =    -17772.90923136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.20381824
  PAW double counting   =    101248.35100385  -101242.50390454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.40267668
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84835036 eV

  energy without entropy =     -926.84835036  energy(sigma->0) =     -926.84835036


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




----------------------------------------- Iteration   39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.2205132E-02  (-0.2562752E-02)
 number of electron     855.9999976 magnetization 
 augmentation part      122.1719355 magnetization 

 Broyden mixing:
  rms(total) = 0.93228E-02    rms(broyden)= 0.92823E-02
  rms(prec ) = 0.98185E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9517
  0.9517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.51161342
  -Hartree energ DENC   =    -17772.45996716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.17084393
  PAW double counting   =    101201.12769307  -101195.28128821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.82047726
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85055549 eV

  energy without entropy =     -926.85055549  energy(sigma->0) =     -926.85055549


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




----------------------------------------- Iteration   39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.26: real time    1.27

 eigenvalue-minimisations  :  4973
 total energy-change (2. order) : 0.2239450E-03  (-0.7786328E-04)
 number of electron     855.9999976 magnetization 
 augmentation part      122.1708940 magnetization 

 Broyden mixing:
  rms(total) = 0.59435E-02    rms(broyden)= 0.59387E-02
  rms(prec ) = 0.62973E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6619
  1.0240  2.2998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.51161342
  -Hartree energ DENC   =    -17772.47246718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.17202415
  PAW double counting   =    101191.81460910  -101185.95861887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.81851889
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85033155 eV

  energy without entropy =     -926.85033155  energy(sigma->0) =     -926.85033155


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




----------------------------------------- Iteration   39(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.13: real time    1.14

 eigenvalue-minimisations  :  4189
 total energy-change (2. order) : 0.2894495E-04  (-0.7062371E-04)
 number of electron     855.9999976 magnetization 
 augmentation part      122.1689184 magnetization 

 Broyden mixing:
  rms(total) = 0.23953E-02    rms(broyden)= 0.23922E-02
  rms(prec ) = 0.25517E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3371
  2.1304  0.9405  0.9405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.51161342
  -Hartree energ DENC   =    -17772.53781508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.17592694
  PAW double counting   =    101176.99171749  -101171.11566517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.77710692
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85030260 eV

  energy without entropy =     -926.85030260  energy(sigma->0) =     -926.85030260


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




----------------------------------------- Iteration   39(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.92: real time    0.93
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.33: real time    1.33

 eigenvalue-minimisations  :  5194
 total energy-change (2. order) : 0.2033992E-04  (-0.4421514E-05)
 number of electron     855.9999976 magnetization 
 augmentation part      122.1690903 magnetization 

 Broyden mixing:
  rms(total) = 0.10536E-02    rms(broyden)= 0.10532E-02
  rms(prec ) = 0.11183E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3979
  2.2818  1.2039  1.2039  0.9020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.51161342
  -Hartree energ DENC   =    -17772.50567543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.17302732
  PAW double counting   =    101175.89945174  -101170.02201389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.80771213
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85028226 eV

  energy without entropy =     -926.85028226  energy(sigma->0) =     -926.85028226


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




----------------------------------------- Iteration   39(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.92: real time    0.92
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.32: real time    1.33

 eigenvalue-minimisations  :  5072
 total energy-change (2. order) :-0.9307405E-06  (-0.2876334E-05)
 number of electron     855.9999976 magnetization 
 augmentation part      122.1695873 magnetization 

 Broyden mixing:
  rms(total) = 0.54325E-03    rms(broyden)= 0.54252E-03
  rms(prec ) = 0.59666E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3905
  2.3492  1.0578  1.0578  1.2439  1.2439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.51161342
  -Hartree energ DENC   =    -17772.49923067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.17159225
  PAW double counting   =    101172.93367786  -101167.05206884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.81689394
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85028319 eV

  energy without entropy =     -926.85028319  energy(sigma->0) =     -926.85028319


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




----------------------------------------- Iteration   39(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.82: real time    0.82
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.18

 eigenvalue-minimisations  :  4569
 total energy-change (2. order) : 0.4124886E-06  (-0.8904801E-06)
 number of electron     855.9999976 magnetization 
 augmentation part      122.1695873 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48551.51161342
  -Hartree energ DENC   =    -17772.52650076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.17331269
  PAW double counting   =    101172.92172120  -101167.03921275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.79224330
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85028278 eV

  energy without entropy =     -926.85028278  energy(sigma->0) =     -926.85028278


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




 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 -71.2735       2 -71.5718       3 -71.6658       4 -71.3846       5 -71.9158
       6 -71.2906       7 -71.2734       8 -71.5718       9 -71.6658      10 -71.3846
      11 -71.9158      12 -71.2906      13 -71.2734      14 -71.5718      15 -71.6658
      16 -71.3846      17 -71.9158      18 -71.2906      19 -71.3367      20 -71.9436
      21 -71.3703      22 -71.2514      23 -71.6671      24 -71.5104      25 -71.3367
      26 -71.9436      27 -71.3703      28 -71.2514      29 -71.6671      30 -71.5104
      31 -71.3367      32 -71.9436      33 -71.3703      34 -71.2514      35 -71.6671
      36 -71.5104      37 -71.4890      38 -71.8535      39 -71.8259      40 -71.5946
      41 -72.1800      42 -71.5720      43 -71.4890      44 -71.8535      45 -71.8259
      46 -71.5946      47 -72.1800      48 -71.5720      49 -71.4890      50 -71.8535
      51 -71.8259      52 -71.5946      53 -72.1800      54 -71.5720      55 -71.4688
      56 -71.8150      57 -71.7768      58 -71.5609      59 -72.2942      60 -71.5402
      61 -71.4688      62 -71.8149      63 -71.7768      64 -71.5609      65 -72.2941
      66 -71.5402      67 -71.4688      68 -71.8149      69 -71.7768      70 -71.5609
      71 -72.2941      72 -71.5402      73 -70.9437      74 -71.1716      75 -71.0450
      76 -71.4226      77 -71.0136      78 -44.3520      79 -44.6726      80 -44.5996
      81 -44.4585      82 -45.3070      83 -44.4251      84 -44.3520      85 -44.6726
      86 -44.5996      87 -44.4585      88 -45.3071      89 -44.4251      90 -44.3520
      91 -44.6726      92 -44.5996      93 -44.4585      94 -45.3071      95 -44.4251
      96 -44.8923      97 -45.2230      98 -44.6898      99 -44.7614     100 -45.1257
     101 -44.6204     102 -44.7205     103 -45.2044     104 -44.8257     105 -44.6043
     106 -45.1532     107 -44.7767     108 -86.3068     109 -86.6574     110 -86.6234
     111 -86.4056     112 -87.0139     113 -86.3800     114 -86.3068     115 -86.6574
     116 -86.6234     117 -86.4056     118 -87.0139     119 -86.3800     120 -86.3068
     121 -86.6574     122 -86.6234     123 -86.4056     124 -87.0139     125 -86.3800
     126 -35.7736     127 -36.2633     128 -35.7235     129 -35.6694     130 -35.8200
 
 
 
 E-fermi :   2.2639     XC(G=0):  -9.9337     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4398      2.00000
      2     -36.4390      2.00000
      3     -36.4390      2.00000
      4     -36.3421      2.00000
      5     -36.3120      2.00000
      6     -36.2788      2.00000
      7     -36.2402      2.00000
      8     -35.9998      2.00000
      9     -35.9399      2.00000
     10     -35.8943      2.00000
     11     -35.8866      2.00000
     12     -35.8290      2.00000
     13     -35.8016      2.00000
     14     -35.8009      2.00000
     15     -35.7986      2.00000
     16     -35.7986      2.00000
     17     -35.7385      2.00000
     18     -35.7293      2.00000
     19     -35.7259      2.00000
     20     -35.7259      2.00000
     21     -35.7244      2.00000
     22     -35.5836      2.00000
     23     -35.5809      2.00000
     24     -35.5809      2.00000
     25     -35.5513      2.00000
     26     -35.5486      2.00000
     27     -35.5486      2.00000
     28     -35.4778      2.00000
     29     -35.4751      2.00000
     30     -35.4751      2.00000
     31     -18.6780      2.00000
     32     -18.6780      2.00000
     33     -18.6630      2.00000
     34     -18.4142      2.00000
     35     -18.3638      2.00000
     36     -18.3638      2.00000
     37     -18.3618      2.00000
     38     -18.2932      2.00000
     39     -18.2932      2.00000
     40     -18.1352      2.00000
     41     -18.1090      2.00000
     42     -18.0797      2.00000
     43     -18.0797      2.00000
     44     -18.0498      2.00000
     45     -18.0498      2.00000
     46     -18.0033      2.00000
     47     -17.9217      2.00000
     48     -17.9217      2.00000
     49     -17.8044      2.00000
     50     -17.7432      2.00000
     51     -17.7363      2.00000
     52     -17.7363      2.00000
     53     -17.6017      2.00000
     54     -17.5789      2.00000
     55     -17.5439      2.00000
     56     -17.5347      2.00000
     57     -17.5347      2.00000
     58     -17.4917      2.00000
     59     -17.4917      2.00000
     60     -17.4403      2.00000
     61     -17.4403      2.00000
     62     -17.3958      2.00000
     63     -17.3958      2.00000
     64     -17.3408      2.00000
     65     -17.2895      2.00000
     66     -17.2894      2.00000
     67     -17.2892      2.00000
     68     -17.2495      2.00000
     69     -17.2495      2.00000
     70     -17.2445      2.00000
     71     -17.2343      2.00000
     72     -17.1986      2.00000
     73     -17.1493      2.00000
     74     -17.1218      2.00000
     75     -17.1165      2.00000
     76     -17.1165      2.00000
     77     -17.0905      2.00000
     78     -17.0899      2.00000
     79     -17.0899      2.00000
     80     -17.0475      2.00000
     81     -17.0475      2.00000
     82     -17.0473      2.00000
     83     -17.0165      2.00000
     84     -17.0165      2.00000
     85     -17.0000      2.00000
     86     -17.0000      2.00000
     87     -16.9910      2.00000
     88     -16.9832      2.00000
     89     -16.9832      2.00000
     90     -16.9505      2.00000
     91     -16.9363      2.00000
     92     -16.9363      2.00000
     93     -16.9287      2.00000
     94     -16.9188      2.00000
     95     -16.9000      2.00000
     96     -16.9000      2.00000
     97     -16.8853      2.00000
     98     -16.8853      2.00000
     99     -16.8708      2.00000
    100     -16.8643      2.00000
    101     -16.8584      2.00000
    102     -16.8584      2.00000
    103     -16.8243      2.00000
    104     -16.8243      2.00000
    105     -16.8079      2.00000
    106     -16.8079      2.00000
    107     -16.8071      2.00000
    108     -16.7893      2.00000
    109     -16.7741      2.00000
    110     -16.7648      2.00000
    111     -16.7648      2.00000
    112     -16.7339      2.00000
    113     -16.7282      2.00000
    114     -16.7282      2.00000
    115     -16.7231      2.00000
    116     -16.7130      2.00000
    117     -16.7130      2.00000
    118     -16.7024      2.00000
    119     -16.7024      2.00000
    120     -16.6788      2.00000
    121     -16.6788      2.00000
    122     -16.6424      2.00000
    123     -16.6424      2.00000
    124     -16.6191      2.00000
    125     -16.6134      2.00000
    126     -16.6011      2.00000
    127     -16.6011      2.00000
    128     -16.5863      2.00000
    129     -16.5863      2.00000
    130     -16.5844      2.00000
    131     -16.5075      2.00000
    132     -16.5075      2.00000
    133     -16.4875      2.00000
    134     -16.4688      2.00000
    135     -16.4688      2.00000
    136     -16.4413      2.00000
    137     -16.3864      2.00000
    138     -16.3864      2.00000
    139     -15.8261      2.00000
    140     -15.8261      2.00000
    141     -15.8038      2.00000
    142     -15.7128      2.00000
    143     -15.7128      2.00000
    144     -15.6872      2.00000
    145     -15.5119      2.00000
    146     -15.5119      2.00000
    147     -15.5095      2.00000
    148     -15.4639      2.00000
    149     -15.4419      2.00000
    150     -15.4419      2.00000
    151     -15.4223      2.00000
    152     -15.4172      2.00000
    153     -15.4172      2.00000
    154     -15.3383      2.00000
    155     -15.3303      2.00000
    156     -15.3303      2.00000
    157     -15.2790      2.00000
    158     -15.2657      2.00000
    159     -15.2657      2.00000
    160     -15.2352      2.00000
    161     -15.2328      2.00000
    162     -15.2328      2.00000
    163     -15.2296      2.00000
    164     -15.2002      2.00000
    165     -15.2002      2.00000
    166     -15.1825      2.00000
    167     -15.1794      2.00000
    168     -15.1794      2.00000
    169     -15.1362      2.00000
    170     -15.1362      2.00000
    171     -15.1157      2.00000
    172     -15.0993      2.00000
    173     -15.0993      2.00000
    174     -15.0748      2.00000
    175     -15.0179      2.00000
    176     -15.0129      2.00000
    177     -15.0129      2.00000
    178     -14.9917      2.00000
    179     -14.9917      2.00000
    180     -14.9841      2.00000
    181     -14.9704      2.00000
    182     -14.9704      2.00000
    183     -14.9690      2.00000
    184     -14.9327      2.00000
    185     -14.9024      2.00000
    186     -14.8916      2.00000
    187     -14.8916      2.00000
    188     -14.8752      2.00000
    189     -14.8752      2.00000
    190     -14.8606      2.00000
    191     -14.7984      2.00000
    192     -14.7984      2.00000
    193     -14.7855      2.00000
    194     -14.7171      2.00000
    195     -14.6161      2.00000
    196     -14.5789      2.00000
    197     -14.4929      2.00000
    198      -5.6044      2.00000
    199      -5.3440      2.00000
    200      -5.3440      2.00000
    201      -5.2119      2.00000
    202      -5.1671      2.00000
    203      -5.0150      2.00000
    204      -5.0150      2.00000
    205      -4.9868      2.00000
    206      -4.9639      2.00000
    207      -4.9639      2.00000
    208      -4.8568      2.00000
    209      -4.7733      2.00000
    210      -4.7733      2.00000
    211      -4.7128      2.00000
    212      -4.7128      2.00000
    213      -4.6839      2.00000
    214      -4.6275      2.00000
    215      -4.6275      2.00000
    216      -3.4066      2.00000
    217      -3.4066      2.00000
    218      -3.3999      2.00000
    219      -3.2917      2.00000
    220      -3.1374      2.00000
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    222      -3.1335      2.00000
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    474       9.1803      0.00000
    475       9.2031      0.00000
    476       9.2247      0.00000
    477       9.2267      0.00000
    478       9.2388      0.00000
    479       9.2586      0.00000
    480       9.2871      0.00000
    481       9.2940      0.00000
    482       9.3069      0.00000
    483       9.3152      0.00000
    484       9.3288      0.00000
    485       9.3549      0.00000
    486       9.3595      0.00000
    487       9.3738      0.00000
    488       9.3833      0.00000
    489       9.4088      0.00000
    490       9.4176      0.00000
    491       9.4357      0.00000
    492       9.4450      0.00000
    493       9.4715      0.00000
    494       9.4928      0.00000
    495       9.5034      0.00000
    496       9.5133      0.00000
    497       9.5189      0.00000
    498       9.5347      0.00000
    499       9.5387      0.00000
    500       9.5626      0.00000
    501       9.5676      0.00000
    502       9.5776      0.00000
    503       9.5902      0.00000
    504       9.6102      0.00000
    505       9.6212      0.00000
    506       9.6292      0.00000
    507       9.6504      0.00000
    508       9.6561      0.00000
    509       9.6631      0.00000
    510       9.6873      0.00000
    511       9.6896      0.00000
    512       9.7110      0.00000
    513       9.7187      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
 12.340 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.319  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.518   0.026   0.020  10.240  -0.035  -0.027
 -0.065   0.083   0.026  -8.597  -0.053  -0.035  10.345   0.071
 -0.043   0.054   0.020  -0.053  -8.549  -0.027   0.071  10.281
 -0.029   0.037  10.240  -0.035  -0.027 -12.159   0.047   0.036
  0.082  -0.105  -0.035  10.345   0.071   0.047 -12.299  -0.095
  0.054  -0.069  -0.027   0.071  10.281   0.036  -0.095 -12.213
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.153  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.248   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.33: real time    1.33
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16637.21746-16637.23131-15277.52025     0.00068    -0.00316     0.00020
  Hartree  5681.82071  5681.81219  6408.90408    -0.00072    -0.00059     0.00003
  E(xc)   -4017.09906 -4017.09922 -4012.22493    -0.00012    -0.00000    -0.00000
  Local   -2174.78631 -2174.76680 -4201.48886    -0.00235     0.00344    -0.00009
  n-local -2152.67731 -2152.67691 -2169.18259     0.00159    -0.00022     0.00002
  augment  1156.31504  1156.31714  1158.75889     0.00084     0.00002    -0.00001
  Kinetic 14973.29625 14973.29533 14923.49455    -0.00079     0.00040    -0.00019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.36836   -50.36979   -49.27931    -0.00088    -0.00011    -0.00004
  in kB     -49.25386   -49.25526   -48.18891    -0.00086    -0.00011    -0.00004
  external pressure =      -48.90 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.436E+01 0.107E+03   -.111E+03 0.510E+01 -.134E+03   0.175E+02 -.946E+01 0.267E+02   0.266E-04 0.762E-04 -.838E-03
   0.970E+02 0.105E+02 0.722E+02   -.115E+03 -.183E+01 -.997E+02   0.184E+02 -.866E+01 0.275E+02   -.133E-02 -.626E-03 0.210E-02
   0.131E+03 0.157E+02 0.128E+03   -.148E+03 -.530E+01 -.153E+03   0.172E+02 -.104E+02 0.255E+02   0.141E-03 0.122E-03 -.194E-02
   -.868E+02 0.259E+01 -.125E+03   0.103E+03 -.136E+02 0.152E+03   -.159E+02 0.111E+02 -.266E+02   0.103E-03 -.215E-03 0.162E-02
   -.152E+03 -.105E+02 -.745E+02   0.170E+03 0.763E+00 0.102E+03   -.179E+02 0.975E+01 -.278E+02   0.991E-03 0.260E-03 -.735E-03
   -.876E+02 -.179E+01 -.899E+02   0.104E+03 -.871E+01 0.118E+03   -.166E+02 0.105E+02 -.276E+02   0.264E-03 -.423E-03 -.270E-03
   -.507E+02 0.790E+02 0.107E+03   0.512E+02 -.989E+02 -.134E+03   -.551E+00 0.199E+02 0.267E+02   -.795E-04 -.154E-04 -.838E-03
   -.576E+02 0.788E+02 0.722E+02   0.593E+02 -.990E+02 -.997E+02   -.169E+01 0.202E+02 0.275E+02   0.121E-02 -.839E-03 0.210E-02
   -.790E+02 0.105E+03 0.128E+03   0.786E+02 -.125E+03 -.153E+03   0.460E+00 0.201E+02 0.255E+02   -.176E-03 0.594E-04 -.194E-02
   0.411E+02 -.764E+02 -.125E+03   -.395E+02 0.957E+02 0.152E+03   -.162E+01 -.193E+02 -.266E+02   0.135E-03 0.197E-03 0.162E-02
   0.850E+02 -.126E+03 -.745E+02   -.855E+02 0.147E+03 0.102E+03   0.527E+00 -.204E+02 -.278E+02   -.719E-03 0.728E-03 -.734E-03
   0.454E+02 -.750E+02 -.899E+02   -.445E+02 0.946E+02 0.118E+03   -.818E+00 -.196E+02 -.276E+02   0.236E-03 0.438E-03 -.273E-03
   -.431E+02 -.834E+02 0.107E+03   0.600E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   0.524E-04 -.614E-04 -.837E-03
   -.394E+02 -.893E+02 0.722E+02   0.561E+02 0.101E+03 -.997E+02   -.167E+02 -.116E+02 0.275E+02   0.123E-03 0.146E-02 0.210E-02
   -.518E+02 -.121E+03 0.128E+03   0.694E+02 0.131E+03 -.153E+03   -.176E+02 -.964E+01 0.255E+02   0.355E-04 -.183E-03 -.194E-02
   0.456E+02 0.738E+02 -.125E+03   -.631E+02 -.821E+02 0.152E+03   0.175E+02 0.825E+01 -.266E+02   -.238E-03 0.173E-04 0.162E-02
   0.668E+02 0.137E+03 -.745E+02   -.842E+02 -.147E+03 0.102E+03   0.174E+02 0.107E+02 -.278E+02   -.272E-03 -.987E-03 -.732E-03
   0.423E+02 0.768E+02 -.899E+02   -.596E+02 -.859E+02 0.118E+03   0.174E+02 0.909E+01 -.276E+02   -.499E-03 -.159E-04 -.273E-03
   -.939E+02 -.585E+01 0.902E+02   0.112E+03 -.334E+01 -.117E+03   -.178E+02 0.920E+01 0.272E+02   0.761E-04 -.343E-03 0.269E-03
   -.147E+03 -.102E+02 0.639E+02   0.166E+03 0.136E+01 -.913E+02   -.187E+02 0.884E+01 0.274E+02   0.304E-03 -.412E-03 -.271E-03
   -.925E+02 -.124E+01 0.128E+03   0.110E+03 -.849E+01 -.155E+03   -.171E+02 0.973E+01 0.264E+02   0.417E-03 -.838E-04 -.121E-02
   0.876E+02 0.249E+00 -.107E+03   -.104E+03 0.105E+02 0.134E+03   0.163E+02 -.107E+02 -.271E+02   0.116E-04 0.123E-03 0.498E-03
   0.116E+03 0.927E+01 -.128E+03   -.132E+03 0.216E+01 0.154E+03   0.161E+02 -.114E+02 -.261E+02   0.103E-03 0.601E-04 0.138E-02
   0.922E+02 0.744E+01 -.697E+02   -.109E+03 0.251E+01 0.978E+02   0.172E+02 -.996E+01 -.280E+02   -.108E-02 -.246E-03 -.107E-02
   0.520E+02 -.784E+02 0.902E+02   -.530E+02 0.985E+02 -.117E+03   0.941E+00 -.200E+02 0.272E+02   0.260E-03 0.238E-03 0.266E-03
   0.825E+02 -.122E+03 0.639E+02   -.841E+02 0.143E+03 -.913E+02   0.168E+01 -.206E+02 0.274E+02   0.206E-03 0.469E-03 -.269E-03
   0.473E+02 -.795E+02 0.128E+03   -.474E+02 0.992E+02 -.155E+03   0.141E+00 -.197E+02 0.264E+02   -.134E-03 0.403E-03 -.121E-02
   -.440E+02 0.757E+02 -.107E+03   0.429E+02 -.952E+02 0.134E+03   0.113E+01 0.195E+02 -.271E+02   -.112E-03 -.516E-04 0.498E-03
   -.658E+02 0.954E+02 -.128E+03   0.639E+02 -.115E+03 0.154E+03   0.186E+01 0.197E+02 -.261E+02   -.103E-03 0.611E-04 0.138E-02
   -.525E+02 0.761E+02 -.697E+02   0.526E+02 -.960E+02 0.978E+02   0.549E-02 0.199E+02 -.280E+02   0.752E-03 -.812E-03 -.107E-02
   0.419E+02 0.843E+02 0.902E+02   -.588E+02 -.951E+02 -.117E+03   0.169E+02 0.108E+02 0.272E+02   -.337E-03 0.106E-03 0.269E-03
   0.648E+02 0.133E+03 0.639E+02   -.818E+02 -.144E+03 -.913E+02   0.170E+02 0.117E+02 0.274E+02   -.510E-03 -.559E-04 -.273E-03
   0.452E+02 0.807E+02 0.128E+03   -.622E+02 -.907E+02 -.155E+03   0.170E+02 0.998E+01 0.264E+02   -.282E-03 -.319E-03 -.121E-02
   -.436E+02 -.760E+02 -.107E+03   0.610E+02 0.847E+02 0.134E+03   -.174E+02 -.876E+01 -.271E+02   0.102E-03 -.712E-04 0.498E-03
   -.497E+02 -.105E+03 -.128E+03   0.677E+02 0.113E+03 0.154E+03   -.180E+02 -.822E+01 -.261E+02   -.188E-05 -.122E-03 0.138E-02
   -.397E+02 -.836E+02 -.697E+02   0.569E+02 0.935E+02 0.978E+02   -.173E+02 -.995E+01 -.280E+02   0.328E-03 0.106E-02 -.108E-02
   -.632E+02 -.238E+02 0.703E+00   0.889E+02 0.430E+02 -.653E+00   -.257E+02 -.191E+02 -.506E-01   0.881E-03 0.884E-03 -.274E-03
   -.668E+02 -.216E+02 -.340E+02   0.927E+02 0.406E+02 0.341E+02   -.259E+02 -.190E+02 -.587E-01   -.413E-03 0.154E-02 0.164E-02
   -.678E+02 -.182E+02 0.347E+02   0.938E+02 0.370E+02 -.347E+02   -.260E+02 -.188E+02 0.421E-02   -.571E-04 0.221E-02 -.165E-02
   0.636E+02 0.235E+02 -.166E+02   -.893E+02 -.426E+02 0.166E+02   0.257E+02 0.191E+02 -.115E-01   -.813E-03 -.373E-03 0.970E-03
   0.543E+02 0.176E+02 -.246E+01   -.781E+02 -.393E+02 0.252E+01   0.239E+02 0.218E+02 -.652E-01   -.359E-03 0.745E-03 -.508E-03
   0.630E+02 0.229E+02 0.176E+02   -.886E+02 -.419E+02 -.173E+02   0.257E+02 0.191E+02 -.233E+00   -.786E-03 -.612E-03 -.767E-03
   0.522E+02 -.428E+02 0.703E+00   -.817E+02 0.555E+02 -.653E+00   0.295E+02 -.127E+02 -.504E-01   -.121E-02 0.322E-03 -.276E-03
   0.521E+02 -.470E+02 -.340E+02   -.815E+02 0.599E+02 0.341E+02   0.294E+02 -.129E+02 -.588E-01   -.113E-02 -.113E-02 0.164E-02
   0.497E+02 -.496E+02 0.347E+02   -.790E+02 0.627E+02 -.347E+02   0.293E+02 -.131E+02 0.420E-02   -.189E-02 -.116E-02 -.165E-02
   -.522E+02 0.433E+02 -.166E+02   0.815E+02 -.560E+02 0.166E+02   -.294E+02 0.128E+02 -.115E-01   0.727E-03 -.518E-03 0.970E-03
   -.423E+02 0.382E+02 -.246E+01   0.731E+02 -.480E+02 0.252E+01   -.308E+02 0.979E+01 -.652E-01   -.465E-03 -.685E-03 -.509E-03
   -.513E+02 0.431E+02 0.176E+02   0.806E+02 -.558E+02 -.173E+02   -.294E+02 0.127E+02 -.233E+00   0.922E-03 -.376E-03 -.767E-03
   0.110E+02 0.667E+02 0.703E+00   -.726E+01 -.985E+02 -.653E+00   -.372E+01 0.319E+02 -.506E-01   0.325E-03 -.121E-02 -.275E-03
   0.147E+02 0.686E+02 -.340E+02   -.112E+02 -.101E+03 0.341E+02   -.350E+01 0.319E+02 -.588E-01   0.154E-02 -.416E-03 0.164E-02
   0.181E+02 0.679E+02 0.347E+02   -.148E+02 -.998E+02 -.347E+02   -.328E+01 0.319E+02 0.428E-02   0.195E-02 -.106E-02 -.165E-02
   -.114E+02 -.668E+02 -.166E+02   0.778E+01 0.986E+02 0.166E+02   0.363E+01 -.318E+02 -.115E-01   0.855E-04 0.889E-03 0.970E-03
   -.119E+02 -.558E+02 -.246E+01   0.499E+01 0.873E+02 0.252E+01   0.691E+01 -.316E+02 -.651E-01   0.825E-03 -.598E-04 -.509E-03
   -.117E+02 -.660E+02 0.176E+02   0.801E+01 0.977E+02 -.173E+02   0.368E+01 -.318E+02 -.233E+00   -.135E-03 0.988E-03 -.767E-03
   -.860E+02 0.132E+02 0.328E+01   0.115E+03 0.165E+01 -.397E+01   -.285E+02 -.148E+02 0.691E+00   0.128E-03 -.203E-03 0.508E-05
   -.882E+02 0.176E+02 -.235E+02   0.117E+03 -.263E+01 0.218E+02   -.285E+02 -.149E+02 0.164E+01   -.788E-04 0.118E-02 0.107E-02
   -.903E+02 0.205E+02 0.290E+02   0.119E+03 -.562E+01 -.288E+02   -.287E+02 -.149E+02 -.229E+00   0.536E-03 0.117E-02 -.119E-02
   0.861E+02 -.127E+02 -.146E+02   -.115E+03 -.218E+01 0.136E+02   0.285E+02 0.149E+02 0.974E+00   -.789E-04 -.242E-03 0.110E-02
   0.698E+02 0.859E+01 -.124E+01   -.956E+02 -.248E+02 0.802E+00   0.259E+02 0.162E+02 0.439E+00   -.488E-03 -.313E-03 0.154E-03
   0.855E+02 -.120E+02 0.220E+02   -.114E+03 -.284E+01 -.224E+02   0.284E+02 0.149E+02 0.453E+00   -.243E-03 -.186E-04 -.714E-03
   0.316E+02 -.811E+02 0.328E+01   -.587E+02 0.983E+02 -.397E+01   0.271E+02 -.172E+02 0.691E+00   0.112E-03 0.212E-03 0.439E-05
   0.289E+02 -.851E+02 -.235E+02   -.561E+02 0.102E+03 0.218E+02   0.272E+02 -.173E+02 0.164E+01   -.984E-03 -.661E-03 0.107E-02
   0.274E+02 -.885E+02 0.290E+02   -.547E+02 0.106E+03 -.288E+02   0.272E+02 -.175E+02 -.229E+00   -.129E-02 -.121E-03 -.119E-02
   -.321E+02 0.809E+02 -.146E+02   0.592E+02 -.982E+02 0.136E+02   -.271E+02 0.173E+02 0.974E+00   0.249E-03 0.506E-04 0.110E-02
   -.423E+02 0.561E+02 -.124E+01   0.693E+02 -.705E+02 0.803E+00   -.269E+02 0.143E+02 0.439E+00   0.517E-03 -.267E-03 0.155E-03
   -.324E+02 0.801E+02 0.220E+02   0.594E+02 -.973E+02 -.224E+02   -.271E+02 0.172E+02 0.453E+00   0.135E-03 -.200E-03 -.713E-03
   0.544E+02 0.679E+02 0.328E+01   -.558E+02 -.100E+03 -.397E+01   0.139E+01 0.321E+02 0.691E+00   -.240E-03 -.857E-05 0.445E-05
   0.593E+02 0.676E+02 -.235E+02   -.606E+02 -.998E+02 0.218E+02   0.135E+01 0.322E+02 0.164E+01   0.106E-02 -.521E-03 0.107E-02
   0.629E+02 0.680E+02 0.290E+02   -.644E+02 -.100E+03 -.288E+02   0.150E+01 0.323E+02 -.229E+00   0.747E-03 -.105E-02 -.119E-02
   -.540E+02 -.682E+02 -.146E+02   0.554E+02 0.100E+03 0.136E+02   -.140E+01 -.321E+02 0.974E+00   -.170E-03 0.189E-03 0.110E-02
   -.274E+02 -.647E+02 -.124E+01   0.264E+02 0.952E+02 0.803E+00   0.104E+01 -.305E+02 0.439E+00   -.277E-04 0.583E-03 0.155E-03
   -.532E+02 -.681E+02 0.220E+02   0.545E+02 0.100E+03 -.224E+02   -.134E+01 -.321E+02 0.453E+00   0.105E-03 0.216E-03 -.713E-03
   -.104E-03 -.505E-03 0.294E+02   0.787E-04 0.540E-03 -.623E+02   0.229E-04 -.371E-04 0.329E+02   -.657E-06 -.594E-07 -.313E-03
   0.457E-03 -.321E-03 0.105E+03   -.498E-03 0.311E-03 -.138E+03   0.392E-04 0.792E-05 0.326E+02   0.306E-06 0.212E-05 0.116E-02
   0.254E-03 0.574E-03 0.871E+01   -.228E-03 -.609E-03 -.416E+02   -.244E-04 0.313E-04 0.329E+02   -.524E-06 0.636E-06 0.157E-02
   0.708E-04 -.687E-03 -.426E+02   -.843E-04 0.684E-03 0.922E+01   0.447E-05 0.907E-05 0.334E+02   -.655E-06 0.590E-06 0.186E-02
   0.331E-03 0.345E-03 0.484E+02   -.323E-03 -.330E-03 -.812E+02   -.819E-05 -.160E-04 0.328E+02   -.593E-06 0.833E-06 -.244E-02
   0.108E+03 0.482E+02 0.520E+01   -.106E+03 -.490E+02 -.513E+01   -.196E+01 0.766E+00 -.755E-01   -.210E-03 0.443E-03 -.125E-03
   0.116E+03 0.581E+02 -.794E+02   -.115E+03 -.589E+02 0.787E+02   -.185E+01 0.773E+00 0.731E+00   -.597E-04 -.534E-03 0.424E-02
   0.126E+03 0.651E+02 0.999E+02   -.124E+03 -.661E+02 -.989E+02   -.178E+01 0.101E+01 -.961E+00   0.253E-03 0.132E-03 -.357E-02
   -.108E+03 -.481E+02 -.320E+02   0.106E+03 0.488E+02 0.316E+02   0.200E+01 -.764E+00 0.372E+00   0.216E-04 -.112E-03 0.295E-02
   -.145E+03 -.184E+03 -.110E+02   0.142E+03 0.182E+03 0.110E+02   0.302E+01 0.231E+01 -.952E-02   -.227E-03 0.953E-03 -.103E-02
   -.107E+03 -.474E+02 0.420E+02   0.105E+03 0.482E+02 -.415E+02   0.201E+01 -.765E+00 -.503E+00   0.269E-03 0.354E-04 -.240E-02
   -.955E+02 0.690E+02 0.520E+01   0.952E+02 -.669E+02 -.513E+01   0.316E+00 -.208E+01 -.755E-01   -.279E-03 -.401E-03 -.125E-03
   -.109E+03 0.717E+02 -.794E+02   0.108E+03 -.697E+02 0.787E+02   0.257E+00 -.199E+01 0.731E+00   0.494E-03 0.219E-03 0.424E-02
   -.119E+03 0.768E+02 0.999E+02   0.119E+03 -.748E+02 -.989E+02   0.161E-01 -.204E+01 -.961E+00   -.240E-03 0.155E-03 -.357E-02
   0.955E+02 -.693E+02 -.320E+02   -.952E+02 0.671E+02 0.316E+02   -.339E+00 0.212E+01 0.372E+00   0.859E-04 0.752E-04 0.295E-02
   0.232E+03 -.334E+02 -.110E+02   -.228E+03 0.320E+02 0.110E+02   -.351E+01 0.146E+01 -.953E-02   -.711E-03 -.673E-03 -.103E-02
   0.948E+02 -.694E+02 0.420E+02   -.944E+02 0.672E+02 -.415E+02   -.345E+00 0.213E+01 -.503E+00   -.166E-03 0.216E-03 -.241E-02
   -.120E+02 -.117E+03 0.520E+01   0.104E+02 0.116E+03 -.513E+01   0.164E+01 0.131E+01 -.755E-01   0.488E-03 -.407E-04 -.124E-03
   -.788E+01 -.130E+03 -.794E+02   0.628E+01 0.129E+03 0.787E+02   0.160E+01 0.122E+01 0.731E+00   -.433E-03 0.321E-03 0.424E-02
   -.677E+01 -.142E+03 0.999E+02   0.501E+01 0.141E+03 -.989E+02   0.176E+01 0.104E+01 -.961E+00   -.885E-05 -.287E-03 -.357E-02
   0.122E+02 0.117E+03 -.320E+02   -.106E+02 -.116E+03 0.316E+02   -.166E+01 -.135E+01 0.372E+00   -.110E-03 0.362E-04 0.295E-02
   -.870E+02 0.218E+03 -.110E+02   0.865E+02 -.214E+03 0.110E+02   0.488E+00 -.377E+01 -.954E-02   0.938E-03 -.282E-03 -.103E-02
   0.127E+02 0.117E+03 0.420E+02   -.110E+02 -.115E+03 -.415E+02   -.167E+01 -.136E+01 -.503E+00   -.104E-03 -.252E-03 -.240E-02
   -.214E-03 0.476E-03 -.110E+03   0.208E-03 -.460E-03 0.109E+03   0.673E-05 -.181E-04 0.537E+00   -.217E-06 0.392E-05 0.429E-02
   -.440E-04 0.242E-03 0.981E+01   0.556E-04 -.274E-03 -.847E+01   -.595E-05 0.201E-04 -.132E+01   0.331E-06 0.789E-06 -.259E-02
   0.126E-02 0.303E-03 -.320E+02   -.124E-02 -.306E-03 0.324E+02   -.256E-04 0.179E-05 -.370E+00   -.688E-07 0.634E-07 -.990E-03
   -.886E-03 0.144E-03 0.638E+00   0.890E-03 -.883E-04 -.152E+01   0.741E-05 -.430E-04 0.873E+00   0.681E-06 0.254E-07 0.398E-02
   0.428E-04 -.109E-04 0.103E+03   -.452E-04 -.709E-06 -.102E+03   0.225E-05 0.882E-05 -.115E+01   0.142E-06 -.173E-06 -.238E-02
   -.160E-02 0.597E-03 0.717E+02   0.158E-02 -.554E-03 -.716E+02   0.199E-04 -.378E-04 -.132E+00   0.112E-05 0.292E-06 -.191E-02
   -.680E-03 -.625E-03 -.725E+02   0.664E-03 0.614E-03 0.723E+02   0.120E-04 0.116E-04 0.179E+00   0.150E-05 0.378E-06 0.188E-02
   0.651E-03 0.343E-03 -.107E+03   -.633E-03 -.309E-03 0.106E+03   -.165E-04 -.181E-04 0.103E+01   -.494E-06 0.130E-06 0.125E-02
   -.104E-02 0.119E-02 0.153E+01   0.995E-03 -.115E-02 -.625E+00   0.330E-04 -.429E-04 -.897E+00   0.193E-05 0.288E-06 -.286E-02
   0.133E-02 0.254E-03 0.324E+02   -.130E-02 -.274E-03 -.328E+02   -.236E-04 0.192E-04 0.421E+00   -.110E-05 -.986E-06 0.106E-02
   0.657E-03 -.377E-03 -.138E+02   -.616E-03 0.355E-03 0.126E+02   -.377E-04 0.171E-04 0.121E+01   0.781E-07 0.138E-06 0.206E-02
   0.633E-03 0.701E-04 0.111E+03   -.600E-03 -.848E-04 -.111E+03   -.292E-04 0.108E-04 -.529E+00   -.133E-05 0.207E-05 -.369E-02
   0.957E+01 0.418E+02 0.154E+01   -.106E+02 -.410E+02 -.140E+01   0.101E+01 -.793E+00 -.146E+00   0.752E-04 -.781E-04 -.113E-03
   0.147E+02 0.459E+02 -.247E+02   -.157E+02 -.450E+02 0.244E+02   0.928E+00 -.823E+00 0.209E+00   0.171E-03 0.910E-04 0.142E-02
   0.161E+02 0.480E+02 0.275E+02   -.170E+02 -.471E+02 -.269E+02   0.902E+00 -.896E+00 -.562E+00   0.397E-03 0.163E-04 -.126E-02
   -.937E+01 -.416E+02 -.136E+02   0.104E+02 0.408E+02 0.135E+02   -.998E+00 0.824E+00 0.138E+00   0.994E-04 -.669E-05 0.806E-03
   -.388E+02 -.291E+02 -.215E+01   0.409E+02 0.286E+02 0.234E+01   -.220E+01 0.577E+00 -.186E+00   0.421E-03 -.168E-03 -.373E-03
   -.963E+01 -.414E+02 0.175E+02   0.107E+02 0.405E+02 -.171E+02   -.103E+01 0.849E+00 -.385E+00   0.125E-03 0.958E-04 -.592E-03
   -.410E+02 -.126E+02 0.154E+01   0.408E+02 0.113E+02 -.140E+01   0.184E+00 0.127E+01 -.146E+00   0.304E-04 0.104E-03 -.113E-03
   -.471E+02 -.102E+02 -.246E+02   0.468E+02 0.896E+01 0.244E+02   0.249E+00 0.122E+01 0.208E+00   -.164E-03 0.101E-03 0.142E-02
   -.496E+02 -.100E+02 0.275E+02   0.493E+02 0.878E+01 -.269E+02   0.325E+00 0.123E+01 -.562E+00   -.214E-03 0.336E-03 -.126E-02
   0.407E+02 0.127E+02 -.136E+02   -.405E+02 -.114E+02 0.135E+02   -.215E+00 -.128E+01 0.138E+00   -.438E-04 0.885E-04 0.807E-03
   0.446E+02 -.190E+02 -.215E+01   -.452E+02 0.212E+02 0.234E+01   0.599E+00 -.219E+01 -.186E+00   -.642E-04 0.449E-03 -.372E-03
   0.406E+02 0.123E+02 0.175E+02   -.404E+02 -.110E+02 -.171E+02   -.220E+00 -.132E+01 -.385E+00   -.144E-03 0.588E-04 -.593E-03
   0.314E+02 -.292E+02 0.154E+01   -.302E+02 0.297E+02 -.140E+01   -.119E+01 -.474E+00 -.146E+00   -.105E-03 -.255E-04 -.113E-03
   0.324E+02 -.357E+02 -.246E+02   -.312E+02 0.361E+02 0.244E+02   -.118E+01 -.392E+00 0.209E+00   -.552E-05 -.195E-03 0.142E-02
   0.335E+02 -.379E+02 0.275E+02   -.322E+02 0.383E+02 -.269E+02   -.123E+01 -.334E+00 -.562E+00   -.184E-03 -.354E-03 -.126E-02
   -.313E+02 0.289E+02 -.136E+02   0.301E+02 -.294E+02 0.135E+02   0.121E+01 0.452E+00 0.138E+00   -.556E-04 -.829E-04 0.807E-03
   -.586E+01 0.481E+02 -.215E+01   0.428E+01 -.497E+02 0.234E+01   0.160E+01 0.161E+01 -.186E+00   -.355E-03 -.280E-03 -.374E-03
   -.310E+02 0.290E+02 0.175E+02   0.298E+02 -.295E+02 -.171E+02   0.125E+01 0.468E+00 -.385E+00   0.207E-04 -.155E-03 -.593E-03
   0.191E-04 0.495E-04 -.785E+02   -.299E-04 -.506E-04 0.864E+02   0.933E-05 0.515E-06 -.785E+01   -.413E-07 0.990E-07 0.534E-03
   0.261E-04 -.133E-03 -.954E+02   -.989E-05 0.138E-03 0.103E+03   -.135E-04 -.560E-05 -.785E+01   -.138E-06 0.823E-07 0.251E-03
   0.269E-04 0.125E-03 -.732E+02   -.321E-04 -.136E-03 0.811E+02   0.545E-05 0.103E-04 -.786E+01   -.149E-06 0.110E-06 -.262E-03
   -.444E-05 -.843E-04 -.762E+02   0.183E-04 0.871E-04 0.841E+02   -.117E-04 -.221E-05 -.785E+01   -.128E-06 0.912E-08 0.141E-03
   0.125E-05 -.570E-04 -.657E+02   0.972E-05 0.585E-04 0.736E+02   -.135E-04 -.215E-05 -.786E+01   0.844E-07 0.327E-06 -.269E-03
 -----------------------------------------------------------------------------------------------
   0.655E-03 -.601E-03 -.123E+03   0.188E-13 0.113E-12 -.142E-13   -.675E-03 0.616E-03 0.123E+03   0.166E-05 0.116E-05 0.264E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84087      0.68329      0.42346         0.001135     -0.000681     -0.003911
      2.82888      0.65701      7.35542         0.000512     -0.013243      0.005614
      2.91410      0.71719     14.23078         0.009366     -0.011527      0.005634
      1.86229      7.53149      6.38235        -0.000063      0.004257      0.004958
      2.09971      7.59612     13.26975         0.010540     -0.002560     -0.006957
      1.88174      7.55090     20.19933         0.003748      0.003515      0.003549
      7.53999      2.11861      0.42347         0.000028      0.001331     -0.003888
      7.56873      2.12137      7.35542         0.011250      0.007023      0.005646
      7.47400      2.16509     14.23078         0.005289      0.013867      0.005605
     -2.67753      6.11946      6.38235        -0.003657     -0.002139      0.004997
     -2.85221      6.29275     13.26975        -0.003055      0.010412     -0.006970
     -2.70407      6.12660     20.19933        -0.004920      0.001469      0.003506
      3.94739      5.47051      0.42346        -0.001147     -0.000620     -0.003907
      3.93063      5.49403      7.35542        -0.011703      0.006228      0.005589
      3.94013      5.39013     14.23078        -0.014643     -0.002336      0.005598
      0.81524      2.89387      6.38235         0.003693     -0.002087      0.004991
      0.75250      2.65595     13.26975        -0.007492     -0.007851     -0.006948
      0.82233      2.86732     20.19933         0.001169     -0.005006      0.003548
      1.94609      7.59632      3.88245         0.001669      0.002611      0.000006
      2.13704      7.62782     10.80646         0.000554     -0.011596      0.002876
      1.93047      7.58018     17.69746        -0.003734      0.004163     -0.001936
      2.90544      0.72717      2.92509        -0.001944     -0.001101      0.005311
      2.96899      0.75282      9.85785         0.012677     -0.010265     -0.003868
      2.90553      0.69877     16.73577         0.003831     -0.011884     -0.000675
     -2.77559      6.15962      3.88246        -0.003094      0.000130      0.000047
     -2.89833      6.30923     10.80646         0.009768      0.006300      0.002842
     -2.75379      6.15417     17.69746        -0.001740     -0.005306     -0.001996
      7.46969      2.15260      2.92509         0.001924     -0.001142      0.005349
      7.41570      2.19482      9.85785         0.002596      0.015991     -0.003739
      7.49424      2.16688     16.73577         0.008365      0.009260     -0.000669
      0.82949      2.78888      3.88246         0.001446     -0.002740      0.000044
      0.76129      2.60777     10.80646        -0.010325      0.005325      0.002837
      0.82331      2.81048     17.69746         0.005473      0.001147     -0.001953
      3.95310      5.39265      2.92509         0.000022      0.002254      0.005356
      3.94354      5.32477      9.85785        -0.015178     -0.005783     -0.003814
      3.92846      5.40676     16.73577        -0.012208      0.002614     -0.000674
     -0.84610      4.02797      1.67137        -0.019362     -0.014535     -0.000977
     -0.85153      4.04066      8.61577        -0.017604      0.000553      0.001530
     -0.85494      4.04697     15.46034        -0.020345     -0.003188      0.002901
      5.62021      4.25000      5.13715         0.009783      0.009079     -0.003631
      5.58002      4.30906     12.04006        -0.000652     -0.005503     -0.000195
      5.62028      4.24870     18.94299         0.009304      0.008348      0.001780
      1.71080      5.52567      1.67136         0.022309     -0.009503     -0.000962
      1.70253      5.51463      8.61578         0.008378     -0.015565      0.001491
      1.69877      5.50852     15.46034         0.012909     -0.015995      0.002910
      3.06144      2.74226      5.13715        -0.012688      0.003918     -0.003634
      3.03038      2.67791     12.04006         0.005159      0.002181     -0.000199
      3.06253      2.74297     18.94299        -0.011857      0.003872      0.001798
     -0.86470      6.99117      1.67137        -0.002908      0.024035     -0.000994
     -0.85100      6.98953      8.61577         0.009324      0.015028      0.001510
     -0.84384      6.98933     15.46034         0.007402      0.019197      0.002917
      5.64658      1.28016      5.13715         0.002946     -0.012949     -0.003634
      5.71783      1.28544     12.04006        -0.004432      0.003232     -0.000186
      5.64542      1.28075     18.94299         0.002573     -0.012192      0.001806
      5.02695      1.03014      1.62949         0.007741      0.001603     -0.001069
      5.04703      1.02539      8.51416         0.011401      0.004949     -0.003649
      5.05991      1.02503     15.48136         0.006698     -0.001967      0.000035
     -0.25034      7.24315      5.07773        -0.004898      0.008371      0.002741
     -0.06596      7.22624     12.01178         0.008449     -0.017207      0.004908
     -0.24789      7.24180     18.91145        -0.003588      0.007146     -0.001693
      6.14655      3.83839      1.62949        -0.005244      0.005893     -0.001049
      6.14063      3.85816      8.51415        -0.009874      0.007322     -0.003637
      6.13449      3.86949     15.48136        -0.001631      0.006783      0.000037
     -1.37151      4.43404      5.07773        -0.004774     -0.008436      0.002736
     -1.44904      4.60217     12.01178         0.010579      0.015980      0.004901
     -1.37156      4.43683     18.91145        -0.004345     -0.006713     -0.001724
      3.15474      3.40387      1.62949        -0.002477     -0.007493     -0.001043
      3.14059      3.38886      8.51416        -0.001422     -0.012339     -0.003674
      3.13384      3.37788     15.48136        -0.005063     -0.004782      0.000033
      1.62183      4.86764      5.07773         0.009702      0.000063      0.002738
      1.51501      4.71642     12.01178        -0.019120      0.001098      0.004899
      1.61944      4.86619     18.91145         0.007990     -0.000399     -0.001701
      0.00000     -0.00000      1.89703        -0.000003     -0.000003      0.003180
     -4.77608      8.27241     15.82029        -0.000002     -0.000001      0.007151
     -0.00000      0.00000      5.36838         0.000001     -0.000003      0.022839
      0.00000     -0.00000      8.75885        -0.000009      0.000007      0.037606
     -0.00000      0.00000     19.16148        -0.000001     -0.000000     -0.015887
      1.19585      2.07114      1.65180         0.000636     -0.001706     -0.000851
      1.19117      2.05677      8.51004         0.007184      0.008904     -0.015290
      1.19110      2.02645     15.52869         0.005455     -0.000982      0.014772
      3.58180      6.20054      5.08850        -0.001811      0.003458     -0.003041
      3.48194      5.90720     12.03627         0.008077     -0.001965      0.002100
      3.57659      6.19680     18.95219        -0.000866      0.002499      0.001790
      7.16057      0.00006      1.65180         0.001162      0.001411     -0.000851
      7.17536      0.00319      8.51003        -0.011296      0.001736     -0.015298
      7.20165      0.01830     15.52869        -0.001881      0.005219      0.014782
      2.39143      0.00166      5.08850        -0.002088     -0.003293     -0.003047
      2.69540      0.06185     12.03627        -0.002334      0.007978      0.002101
      2.39727     -0.00098     18.95220        -0.001737     -0.002004      0.001790
     -3.58034      6.20121      1.65180        -0.001794      0.000303     -0.000864
     -3.59045      6.21244      8.51004         0.004147     -0.010671     -0.015291
     -3.61667      6.22766     15.52869        -0.003584     -0.004232      0.014775
     -1.19715      2.07021      5.08850         0.003897     -0.000157     -0.003047
     -1.40127      2.30336     12.03627        -0.005738     -0.005998      0.002121
     -1.19778      2.07659     18.95220         0.002601     -0.000503      0.001789
     -0.00000      5.51494      6.81730         0.000001      0.000002     -0.014493
     -0.00000      5.51494     13.80275         0.000006     -0.000011      0.010649
     -0.00000      5.51494     20.67969        -0.000004     -0.000001     -0.001151
      4.77608      2.75746      6.78824         0.000012      0.000012     -0.001953
      4.77608      2.75747     13.79977         0.000000     -0.000003     -0.008855
      4.77608      2.75747     20.65809         0.000000      0.000005      0.010606
      4.77608      2.75747      3.37899        -0.000001      0.000001     -0.011411
      4.77608      2.75747     10.24486         0.000001      0.000016      0.003832
      4.77608      2.75747     17.25435        -0.000006     -0.000009      0.001515
     -0.00000      5.51494      3.35579         0.000000     -0.000002      0.001923
      0.00000      5.51494     10.25153         0.000004     -0.000004     -0.002671
     -0.00000      5.51494     17.21802         0.000003     -0.000002      0.010350
      3.67333      0.25079      1.66251        -0.005044     -0.018721     -0.003778
      3.69345      0.24952      8.57441        -0.027652     -0.001610     -0.006046
      3.70520      0.24997     15.49047        -0.016988      0.002345     -0.001159
      1.10425      8.01987      5.11487         0.005481      0.000817     -0.003905
      1.27796      8.04117     12.03226        -0.017964      0.008014      0.000153
      1.10613      8.02062     18.94191         0.004824      0.000155     -0.004167
      7.49830      3.05580      1.66251         0.018721      0.004985     -0.003874
      7.48935      3.07385      8.57441         0.014916     -0.022891     -0.006237
      7.48308      3.08381     15.49046         0.006482     -0.015857     -0.001134
     -2.72147      5.21879      5.11487        -0.003525      0.004247     -0.003976
     -2.82676      5.35857     12.03226         0.002223     -0.019616      0.000221
     -2.72305      5.22004     18.94191        -0.002631      0.004120     -0.004007
      3.15660      4.96581      1.66251        -0.013752      0.013677     -0.003885
      3.14545      4.94903      8.57441         0.012353      0.024603     -0.006029
      3.13996      4.93863     15.49046         0.010527      0.013513     -0.001117
      1.61721      3.30616      5.11487        -0.002022     -0.005163     -0.003970
      1.54880      3.14508     12.03226         0.015767      0.011786      0.000209
      1.61692      3.30416     18.94191        -0.002265     -0.004313     -0.004134
     -0.00000      0.00000      6.34679        -0.000001     -0.000001     -0.023312
      0.00000     -0.00000      9.73482         0.000003     -0.000000     -0.014006
     -0.00000      0.00000     20.14029         0.000000     -0.000001      0.004555
     -4.77607      8.27241      2.87548         0.000002      0.000000     -0.004997
     -4.77607      8.27241     16.80001        -0.000002     -0.000000      0.002904
 -----------------------------------------------------------------------------------
    total drift:                               -0.000018      0.000016      0.013218


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85028278 eV

  energy  without entropy=     -926.85028278  energy(sigma->0) =     -926.85028278
 
 d Force = 0.5368313E-03[ 0.832E-05, 0.107E-02]  d Energy = 0.5403263E-03-0.350E-05
 d Force = 0.4589929E+00[ 0.450E+00, 0.468E+00]  d Ewald  = 0.4589986E+00-0.574E-05


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60879.65 KBytes
  max/ min on nodes  :       5699.10       4749.23

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   11.24: real time   11.29


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4158
 total energy-change (2. order) : 0.1784222E-03  (-0.2654770E-01)
 number of electron     855.9999981 magnetization 
 augmentation part      122.1693674 magnetization 

 Broyden mixing:
  rms(total) = 0.12153E-01    rms(broyden)= 0.12085E-01
  rms(prec ) = 0.12302E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48550.97874552
  -Hartree energ DENC   =    -17773.16626631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.16816781
  PAW double counting   =    101172.43756362  -101166.55307204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.68200590
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85010477 eV

  energy without entropy =     -926.85010477  energy(sigma->0) =     -926.85010477


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




----------------------------------------- Iteration   40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.5790445E-03  (-0.6637556E-03)
 number of electron     855.9999981 magnetization 
 augmentation part      122.1694103 magnetization 

 Broyden mixing:
  rms(total) = 0.46129E-02    rms(broyden)= 0.45913E-02
  rms(prec ) = 0.48603E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9581
  0.9581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48550.97874552
  -Hartree energ DENC   =    -17773.11684761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.16470889
  PAW double counting   =    101163.22002947  -101157.33551159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.72857101
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85068382 eV

  energy without entropy =     -926.85068382  energy(sigma->0) =     -926.85068382


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




----------------------------------------- Iteration   40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.26: real time    1.26

 eigenvalue-minimisations  :  4876
 total energy-change (2. order) : 0.5494127E-04  (-0.2002015E-04)
 number of electron     855.9999981 magnetization 
 augmentation part      122.1691678 magnetization 

 Broyden mixing:
  rms(total) = 0.28831E-02    rms(broyden)= 0.28806E-02
  rms(prec ) = 0.30570E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6168
  1.0415  2.1921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48550.97874552
  -Hartree energ DENC   =    -17773.12764051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.16557857
  PAW double counting   =    101161.48769710  -101155.60090269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.72086938
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85062887 eV

  energy without entropy =     -926.85062887  energy(sigma->0) =     -926.85062887


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




----------------------------------------- Iteration   40(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.12

 eigenvalue-minimisations  :  4126
 total energy-change (2. order) : 0.8223913E-05  (-0.1495468E-04)
 number of electron     855.9999981 magnetization 
 augmentation part      122.1687864 magnetization 

 Broyden mixing:
  rms(total) = 0.98429E-03    rms(broyden)= 0.98275E-03
  rms(prec ) = 0.10427E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3062
  2.0988  0.9099  0.9099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48550.97874552
  -Hartree energ DENC   =    -17773.15205268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.16695420
  PAW double counting   =    101158.71323869  -101152.82182843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.70244047
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85062065 eV

  energy without entropy =     -926.85062065  energy(sigma->0) =     -926.85062065


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




----------------------------------------- Iteration   40(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.83: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.24: real time    1.24

 eigenvalue-minimisations  :  4670
 total energy-change (2. order) : 0.3240159E-05  (-0.8069549E-06)
 number of electron     855.9999981 magnetization 
 augmentation part      122.1687908 magnetization 

 Broyden mixing:
  rms(total) = 0.50440E-03    rms(broyden)= 0.50423E-03
  rms(prec ) = 0.53088E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3895
  2.1409  0.9285  1.2443  1.2443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48550.97874552
  -Hartree energ DENC   =    -17773.14838413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.16655635
  PAW double counting   =    101158.39175996  -101152.49996059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.70609704
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85061741 eV

  energy without entropy =     -926.85061741  energy(sigma->0) =     -926.85061741


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




----------------------------------------- Iteration   40(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.78: real time    0.79
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) :-0.3475434E-06  (-0.6695270E-06)
 number of electron     855.9999981 magnetization 
 augmentation part      122.1687908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48550.97874552
  -Hartree energ DENC   =    -17773.14774356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.16625940
  PAW double counting   =    101157.70954298  -101151.81675217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.70743245
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85061776 eV

  energy without entropy =     -926.85061776  energy(sigma->0) =     -926.85061776


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




 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 -71.2727       2 -71.5742       3 -71.6670       4 -71.3831       5 -71.9163
       6 -71.2918       7 -71.2727       8 -71.5742       9 -71.6670      10 -71.3831
      11 -71.9163      12 -71.2918      13 -71.2727      14 -71.5742      15 -71.6670
      16 -71.3831      17 -71.9163      18 -71.2918      19 -71.3389      20 -71.9440
      21 -71.3703      22 -71.2498      23 -71.6675      24 -71.5124      25 -71.3389
      26 -71.9440      27 -71.3703      28 -71.2498      29 -71.6675      30 -71.5124
      31 -71.3389      32 -71.9440      33 -71.3703      34 -71.2498      35 -71.6675
      36 -71.5124      37 -71.4922      38 -71.8520      39 -71.8257      40 -71.5943
      41 -72.1827      42 -71.5724      43 -71.4922      44 -71.8520      45 -71.8257
      46 -71.5943      47 -72.1827      48 -71.5724      49 -71.4922      50 -71.8520
      51 -71.8257      52 -71.5943      53 -72.1827      54 -71.5724      55 -71.4661
      56 -71.8109      57 -71.7750      58 -71.5601      59 -72.2962      60 -71.5397
      61 -71.4661      62 -71.8109      63 -71.7750      64 -71.5601      65 -72.2962
      66 -71.5397      67 -71.4661      68 -71.8109      69 -71.7750      70 -71.5601
      71 -72.2962      72 -71.5397      73 -70.9433      74 -71.1707      75 -71.0445
      76 -71.4223      77 -71.0138      78 -44.3508      79 -44.6735      80 -44.6006
      81 -44.4581      82 -45.3081      83 -44.4244      84 -44.3508      85 -44.6735
      86 -44.6006      87 -44.4581      88 -45.3081      89 -44.4244      90 -44.3508
      91 -44.6735      92 -44.6006      93 -44.4581      94 -45.3081      95 -44.4244
      96 -44.8895      97 -45.2207      98 -44.6908      99 -44.7597     100 -45.1265
     101 -44.6186     102 -44.7178     103 -45.2036     104 -44.8257     105 -44.6060
     106 -45.1523     107 -44.7747     108 -86.3065     109 -86.6569     110 -86.6238
     111 -86.4055     112 -87.0163     113 -86.3804     114 -86.3065     115 -86.6569
     116 -86.6238     117 -86.4055     118 -87.0163     119 -86.3804     120 -86.3065
     121 -86.6569     122 -86.6238     123 -86.4055     124 -87.0163     125 -86.3804
     126 -35.7799     127 -36.2721     128 -35.7213     129 -35.6706     130 -35.8196
 
 
 
 E-fermi :   2.2636     XC(G=0):  -9.9337     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4408      2.00000
      2     -36.4401      2.00000
      3     -36.4400      2.00000
      4     -36.3399      2.00000
      5     -36.3112      2.00000
      6     -36.2779      2.00000
      7     -36.2411      2.00000
      8     -35.9971      2.00000
      9     -35.9399      2.00000
     10     -35.8925      2.00000
     11     -35.8849      2.00000
     12     -35.8264      2.00000
     13     -35.8025      2.00000
     14     -35.8019      2.00000
     15     -35.7995      2.00000
     16     -35.7995      2.00000
     17     -35.7368      2.00000
     18     -35.7303      2.00000
     19     -35.7268      2.00000
     20     -35.7268      2.00000
     21     -35.7260      2.00000
     22     -35.5832      2.00000
     23     -35.5805      2.00000
     24     -35.5805      2.00000
     25     -35.5506      2.00000
     26     -35.5479      2.00000
     27     -35.5479      2.00000
     28     -35.4767      2.00000
     29     -35.4740      2.00000
     30     -35.4740      2.00000
     31     -18.6779      2.00000
     32     -18.6779      2.00000
     33     -18.6630      2.00000
     34     -18.4132      2.00000
     35     -18.3631      2.00000
     36     -18.3631      2.00000
     37     -18.3610      2.00000
     38     -18.2927      2.00000
     39     -18.2927      2.00000
     40     -18.1345      2.00000
     41     -18.1087      2.00000
     42     -18.0792      2.00000
     43     -18.0792      2.00000
     44     -18.0496      2.00000
     45     -18.0496      2.00000
     46     -18.0022      2.00000
     47     -17.9209      2.00000
     48     -17.9209      2.00000
     49     -17.8046      2.00000
     50     -17.7440      2.00000
     51     -17.7371      2.00000
     52     -17.7371      2.00000
     53     -17.6022      2.00000
     54     -17.5790      2.00000
     55     -17.5429      2.00000
     56     -17.5349      2.00000
     57     -17.5349      2.00000
     58     -17.4912      2.00000
     59     -17.4912      2.00000
     60     -17.4393      2.00000
     61     -17.4393      2.00000
     62     -17.3961      2.00000
     63     -17.3961      2.00000
     64     -17.3407      2.00000
     65     -17.2895      2.00000
     66     -17.2894      2.00000
     67     -17.2894      2.00000
     68     -17.2496      2.00000
     69     -17.2496      2.00000
     70     -17.2453      2.00000
     71     -17.2347      2.00000
     72     -17.1979      2.00000
     73     -17.1497      2.00000
     74     -17.1214      2.00000
     75     -17.1150      2.00000
     76     -17.1150      2.00000
     77     -17.0903      2.00000
     78     -17.0897      2.00000
     79     -17.0897      2.00000
     80     -17.0470      2.00000
     81     -17.0470      2.00000
     82     -17.0470      2.00000
     83     -17.0165      2.00000
     84     -17.0165      2.00000
     85     -16.9998      2.00000
     86     -16.9998      2.00000
     87     -16.9906      2.00000
     88     -16.9833      2.00000
     89     -16.9833      2.00000
     90     -16.9500      2.00000
     91     -16.9359      2.00000
     92     -16.9359      2.00000
     93     -16.9285      2.00000
     94     -16.9183      2.00000
     95     -16.9000      2.00000
     96     -16.9000      2.00000
     97     -16.8844      2.00000
     98     -16.8844      2.00000
     99     -16.8708      2.00000
    100     -16.8644      2.00000
    101     -16.8582      2.00000
    102     -16.8582      2.00000
    103     -16.8246      2.00000
    104     -16.8246      2.00000
    105     -16.8080      2.00000
    106     -16.8080      2.00000
    107     -16.8062      2.00000
    108     -16.7892      2.00000
    109     -16.7733      2.00000
    110     -16.7648      2.00000
    111     -16.7648      2.00000
    112     -16.7343      2.00000
    113     -16.7281      2.00000
    114     -16.7281      2.00000
    115     -16.7225      2.00000
    116     -16.7129      2.00000
    117     -16.7129      2.00000
    118     -16.7024      2.00000
    119     -16.7024      2.00000
    120     -16.6787      2.00000
    121     -16.6787      2.00000
    122     -16.6418      2.00000
    123     -16.6418      2.00000
    124     -16.6185      2.00000
    125     -16.6128      2.00000
    126     -16.6003      2.00000
    127     -16.6003      2.00000
    128     -16.5857      2.00000
    129     -16.5857      2.00000
    130     -16.5839      2.00000
    131     -16.5070      2.00000
    132     -16.5070      2.00000
    133     -16.4868      2.00000
    134     -16.4681      2.00000
    135     -16.4681      2.00000
    136     -16.4412      2.00000
    137     -16.3859      2.00000
    138     -16.3859      2.00000
    139     -15.8280      2.00000
    140     -15.8280      2.00000
    141     -15.8053      2.00000
    142     -15.7132      2.00000
    143     -15.7132      2.00000
    144     -15.6871      2.00000
    145     -15.5108      2.00000
    146     -15.5108      2.00000
    147     -15.5082      2.00000
    148     -15.4618      2.00000
    149     -15.4401      2.00000
    150     -15.4401      2.00000
    151     -15.4213      2.00000
    152     -15.4162      2.00000
    153     -15.4162      2.00000
    154     -15.3390      2.00000
    155     -15.3287      2.00000
    156     -15.3287      2.00000
    157     -15.2803      2.00000
    158     -15.2661      2.00000
    159     -15.2661      2.00000
    160     -15.2348      2.00000
    161     -15.2330      2.00000
    162     -15.2330      2.00000
    163     -15.2300      2.00000
    164     -15.2001      2.00000
    165     -15.2001      2.00000
    166     -15.1839      2.00000
    167     -15.1802      2.00000
    168     -15.1802      2.00000
    169     -15.1362      2.00000
    170     -15.1362      2.00000
    171     -15.1156      2.00000
    172     -15.1005      2.00000
    173     -15.1005      2.00000
    174     -15.0747      2.00000
    175     -15.0184      2.00000
    176     -15.0130      2.00000
    177     -15.0130      2.00000
    178     -14.9911      2.00000
    179     -14.9911      2.00000
    180     -14.9846      2.00000
    181     -14.9701      2.00000
    182     -14.9701      2.00000
    183     -14.9692      2.00000
    184     -14.9328      2.00000
    185     -14.9031      2.00000
    186     -14.8913      2.00000
    187     -14.8913      2.00000
    188     -14.8738      2.00000
    189     -14.8738      2.00000
    190     -14.8599      2.00000
    191     -14.7974      2.00000
    192     -14.7974      2.00000
    193     -14.7852      2.00000
    194     -14.7168      2.00000
    195     -14.6179      2.00000
    196     -14.5781      2.00000
    197     -14.4927      2.00000
    198      -5.6061      2.00000
    199      -5.3460      2.00000
    200      -5.3460      2.00000
    201      -5.2117      2.00000
    202      -5.1676      2.00000
    203      -5.0146      2.00000
    204      -5.0146      2.00000
    205      -4.9869      2.00000
    206      -4.9640      2.00000
    207      -4.9640      2.00000
    208      -4.8569      2.00000
    209      -4.7733      2.00000
    210      -4.7733      2.00000
    211      -4.7130      2.00000
    212      -4.7130      2.00000
    213      -4.6839      2.00000
    214      -4.6272      2.00000
    215      -4.6272      2.00000
    216      -3.4075      2.00000
    217      -3.4075      2.00000
    218      -3.4003      2.00000
    219      -3.2930      2.00000
    220      -3.1368      2.00000
    221      -3.1368      2.00000
    222      -3.1339      2.00000
    223      -3.1168      2.00000
    224      -3.1168      2.00000
    225      -3.0849      2.00000
    226      -3.0242      2.00000
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    228      -2.9900      2.00000
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    480       9.2872      0.00000
    481       9.2942      0.00000
    482       9.3070      0.00000
    483       9.3154      0.00000
    484       9.3289      0.00000
    485       9.3551      0.00000
    486       9.3601      0.00000
    487       9.3736      0.00000
    488       9.3838      0.00000
    489       9.4089      0.00000
    490       9.4178      0.00000
    491       9.4361      0.00000
    492       9.4452      0.00000
    493       9.4718      0.00000
    494       9.4932      0.00000
    495       9.5033      0.00000
    496       9.5138      0.00000
    497       9.5193      0.00000
    498       9.5349      0.00000
    499       9.5390      0.00000
    500       9.5631      0.00000
    501       9.5675      0.00000
    502       9.5778      0.00000
    503       9.5906      0.00000
    504       9.6101      0.00000
    505       9.6215      0.00000
    506       9.6294      0.00000
    507       9.6505      0.00000
    508       9.6566      0.00000
    509       9.6633      0.00000
    510       9.6872      0.00000
    511       9.6897      0.00000
    512       9.7111      0.00000
    513       9.7189      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
 12.339 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.319  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.518   0.026   0.020  10.240  -0.035  -0.027
 -0.065   0.083   0.026  -8.596  -0.053  -0.035  10.345   0.071
 -0.043   0.054   0.020  -0.053  -8.549  -0.027   0.071  10.281
 -0.029   0.037  10.240  -0.035  -0.027 -12.159   0.047   0.036
  0.082  -0.105  -0.035  10.345   0.071   0.047 -12.299  -0.095
  0.054  -0.069  -0.027   0.071  10.281   0.036  -0.095 -12.213
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.153  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.248   0.232  -0.037   2.379   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16637.27483-16637.28717-15276.87422    -0.00060    -0.00032     0.00039
  Hartree  5682.32360  5682.31518  6408.52588    -0.00047    -0.00014     0.00014
  E(xc)   -4017.08987 -4017.09003 -4012.21261    -0.00012    -0.00000     0.00000
  Local   -2175.25145 -2175.23337 -4201.60527    -0.00148     0.00040    -0.00041
  n-local -2152.73109 -2152.73066 -2169.20030     0.00147     0.00000    -0.00004
  augment  1156.30914  1156.31123  1158.75109     0.00085     0.00002    -0.00001
  Kinetic 14973.31463 14973.31355 14923.35874    -0.00065     0.00022    -0.00016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.42006   -50.42148   -49.27688    -0.00100     0.00017    -0.00008
  in kB     -49.30442   -49.30580   -48.18654    -0.00098     0.00017    -0.00008
  external pressure =      -48.93 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.433E+01 0.107E+03   -.111E+03 0.514E+01 -.134E+03   0.175E+02 -.947E+01 0.267E+02   0.113E-03 -.177E-04 -.214E-03
   0.971E+02 0.104E+02 0.721E+02   -.115E+03 -.182E+01 -.995E+02   0.184E+02 -.864E+01 0.275E+02   -.105E-03 -.157E-03 0.114E-02
   0.131E+03 0.157E+02 0.128E+03   -.148E+03 -.528E+01 -.153E+03   0.171E+02 -.104E+02 0.256E+02   -.176E-03 0.165E-03 -.138E-02
   -.867E+02 0.254E+01 -.125E+03   0.103E+03 -.136E+02 0.152E+03   -.159E+02 0.111E+02 -.266E+02   0.203E-03 -.625E-04 0.896E-03
   -.152E+03 -.106E+02 -.744E+02   0.170E+03 0.883E+00 0.102E+03   -.179E+02 0.974E+01 -.278E+02   0.159E-03 0.189E-03 -.795E-03
   -.876E+02 -.179E+01 -.898E+02   0.104E+03 -.872E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   -.248E-03 0.448E-04 -.639E-03
   -.506E+02 0.790E+02 0.107E+03   0.512E+02 -.989E+02 -.134E+03   -.538E+00 0.199E+02 0.267E+02   -.408E-04 0.107E-03 -.213E-03
   -.576E+02 0.788E+02 0.721E+02   0.593E+02 -.991E+02 -.995E+02   -.172E+01 0.203E+02 0.275E+02   0.188E-03 -.110E-04 0.114E-02
   -.790E+02 0.105E+03 0.128E+03   0.785E+02 -.125E+03 -.153E+03   0.460E+00 0.201E+02 0.256E+02   -.536E-04 -.235E-03 -.138E-02
   0.412E+02 -.763E+02 -.125E+03   -.395E+02 0.956E+02 0.152E+03   -.162E+01 -.193E+02 -.266E+02   -.482E-04 0.204E-03 0.895E-03
   0.851E+02 -.126E+03 -.744E+02   -.856E+02 0.147E+03 0.102E+03   0.537E+00 -.204E+02 -.278E+02   -.243E-03 0.428E-04 -.794E-03
   0.454E+02 -.750E+02 -.898E+02   -.445E+02 0.946E+02 0.117E+03   -.819E+00 -.196E+02 -.276E+02   0.856E-04 -.238E-03 -.638E-03
   -.431E+02 -.834E+02 0.107E+03   0.601E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   -.715E-04 -.888E-04 -.213E-03
   -.395E+02 -.893E+02 0.721E+02   0.562E+02 0.101E+03 -.995E+02   -.167E+02 -.116E+02 0.275E+02   -.832E-04 0.168E-03 0.114E-02
   -.518E+02 -.121E+03 0.128E+03   0.694E+02 0.131E+03 -.153E+03   -.176E+02 -.963E+01 0.256E+02   0.230E-03 0.692E-04 -.138E-02
   0.455E+02 0.738E+02 -.125E+03   -.631E+02 -.821E+02 0.152E+03   0.175E+02 0.824E+01 -.266E+02   -.154E-03 -.144E-03 0.897E-03
   0.667E+02 0.137E+03 -.744E+02   -.841E+02 -.147E+03 0.102E+03   0.174E+02 0.107E+02 -.278E+02   0.842E-04 -.231E-03 -.793E-03
   0.423E+02 0.768E+02 -.898E+02   -.596E+02 -.859E+02 0.117E+03   0.174E+02 0.909E+01 -.276E+02   0.162E-03 0.192E-03 -.639E-03
   -.940E+02 -.582E+01 0.900E+02   0.112E+03 -.338E+01 -.117E+03   -.178E+02 0.920E+01 0.272E+02   -.303E-03 0.663E-04 0.667E-03
   -.147E+03 -.103E+02 0.639E+02   0.166E+03 0.144E+01 -.913E+02   -.186E+02 0.885E+01 0.274E+02   0.193E-03 0.135E-03 0.822E-03
   -.924E+02 -.125E+01 0.128E+03   0.110E+03 -.848E+01 -.155E+03   -.171E+02 0.973E+01 0.264E+02   0.166E-03 0.250E-04 -.930E-03
   0.876E+02 0.247E+00 -.107E+03   -.104E+03 0.105E+02 0.134E+03   0.163E+02 -.107E+02 -.271E+02   0.496E-04 0.261E-04 0.318E-03
   0.116E+03 0.921E+01 -.128E+03   -.132E+03 0.222E+01 0.155E+03   0.161E+02 -.114E+02 -.262E+02   -.236E-03 0.129E-03 0.144E-02
   0.922E+02 0.742E+01 -.695E+02   -.109E+03 0.252E+01 0.975E+02   0.173E+02 -.995E+01 -.280E+02   -.640E-04 -.924E-04 -.113E-02
   0.520E+02 -.785E+02 0.900E+02   -.530E+02 0.985E+02 -.117E+03   0.943E+00 -.200E+02 0.272E+02   0.940E-04 -.295E-03 0.666E-03
   0.825E+02 -.122E+03 0.639E+02   -.841E+02 0.143E+03 -.913E+02   0.166E+01 -.206E+02 0.274E+02   -.215E-03 0.980E-04 0.821E-03
   0.473E+02 -.794E+02 0.128E+03   -.474E+02 0.991E+02 -.155E+03   0.139E+00 -.197E+02 0.264E+02   -.104E-03 0.130E-03 -.929E-03
   -.440E+02 0.757E+02 -.107E+03   0.428E+02 -.952E+02 0.134E+03   0.114E+01 0.195E+02 -.271E+02   -.479E-04 0.310E-04 0.316E-03
   -.657E+02 0.954E+02 -.128E+03   0.639E+02 -.115E+03 0.155E+03   0.187E+01 0.196E+02 -.262E+02   0.776E-05 -.269E-03 0.144E-02
   -.525E+02 0.761E+02 -.695E+02   0.525E+02 -.960E+02 0.975E+02   -.199E-01 0.199E+02 -.280E+02   0.113E-03 -.905E-05 -.113E-02
   0.419E+02 0.843E+02 0.900E+02   -.588E+02 -.951E+02 -.117E+03   0.169E+02 0.108E+02 0.272E+02   0.210E-03 0.229E-03 0.667E-03
   0.647E+02 0.133E+03 0.639E+02   -.816E+02 -.144E+03 -.913E+02   0.170E+02 0.117E+02 0.274E+02   0.228E-04 -.234E-03 0.821E-03
   0.451E+02 0.806E+02 0.128E+03   -.621E+02 -.906E+02 -.155E+03   0.170E+02 0.997E+01 0.264E+02   -.621E-04 -.156E-03 -.931E-03
   -.436E+02 -.759E+02 -.107E+03   0.610E+02 0.847E+02 0.134E+03   -.174E+02 -.875E+01 -.271E+02   -.141E-05 -.571E-04 0.317E-03
   -.498E+02 -.105E+03 -.128E+03   0.677E+02 0.113E+03 0.155E+03   -.179E+02 -.821E+01 -.262E+02   0.228E-03 0.140E-03 0.144E-02
   -.397E+02 -.835E+02 -.695E+02   0.569E+02 0.935E+02 0.975E+02   -.172E+02 -.998E+01 -.280E+02   -.481E-04 0.999E-04 -.113E-02
   -.633E+02 -.239E+02 0.641E+00   0.890E+02 0.430E+02 -.592E+00   -.257E+02 -.192E+02 -.491E-01   -.595E-04 0.128E-03 0.170E-04
   -.667E+02 -.217E+02 -.341E+02   0.925E+02 0.407E+02 0.342E+02   -.259E+02 -.190E+02 -.627E-01   -.301E-03 -.306E-03 0.109E-02
   -.677E+02 -.182E+02 0.349E+02   0.937E+02 0.370E+02 -.349E+02   -.260E+02 -.188E+02 0.425E-02   -.413E-03 -.273E-03 -.111E-02
   0.636E+02 0.235E+02 -.168E+02   -.893E+02 -.426E+02 0.168E+02   0.257E+02 0.191E+02 -.545E-02   -.121E-03 -.760E-04 0.488E-03
   0.543E+02 0.176E+02 -.239E+01   -.782E+02 -.394E+02 0.245E+01   0.239E+02 0.218E+02 -.627E-01   -.338E-03 -.126E-03 0.121E-03
   0.630E+02 0.228E+02 0.177E+02   -.886E+02 -.419E+02 -.174E+02   0.257E+02 0.191E+02 -.241E+00   -.739E-04 -.928E-04 -.666E-03
   0.523E+02 -.428E+02 0.641E+00   -.818E+02 0.556E+02 -.593E+00   0.295E+02 -.127E+02 -.490E-01   -.816E-04 -.116E-03 0.168E-04
   0.521E+02 -.469E+02 -.341E+02   -.815E+02 0.598E+02 0.342E+02   0.294E+02 -.129E+02 -.627E-01   0.416E-03 -.110E-03 0.109E-02
   0.496E+02 -.495E+02 0.349E+02   -.789E+02 0.626E+02 -.349E+02   0.293E+02 -.131E+02 0.423E-02   0.442E-03 -.225E-03 -.111E-02
   -.522E+02 0.433E+02 -.168E+02   0.816E+02 -.561E+02 0.168E+02   -.294E+02 0.128E+02 -.542E-02   0.127E-03 -.668E-04 0.487E-03
   -.424E+02 0.382E+02 -.239E+01   0.732E+02 -.480E+02 0.245E+01   -.308E+02 0.981E+01 -.627E-01   0.278E-03 -.229E-03 0.121E-03
   -.513E+02 0.431E+02 0.177E+02   0.806E+02 -.558E+02 -.174E+02   -.294E+02 0.127E+02 -.241E+00   0.117E-03 -.180E-04 -.666E-03
   0.109E+02 0.667E+02 0.641E+00   -.723E+01 -.986E+02 -.592E+00   -.372E+01 0.319E+02 -.492E-01   0.140E-03 -.135E-04 0.170E-04
   0.146E+02 0.686E+02 -.341E+02   -.110E+02 -.100E+03 0.342E+02   -.355E+01 0.319E+02 -.626E-01   -.115E-03 0.414E-03 0.109E-02
   0.181E+02 0.678E+02 0.349E+02   -.148E+02 -.997E+02 -.349E+02   -.333E+01 0.319E+02 0.430E-02   -.294E-04 0.494E-03 -.111E-02
   -.114E+02 -.668E+02 -.168E+02   0.777E+01 0.987E+02 0.168E+02   0.363E+01 -.318E+02 -.541E-02   -.550E-05 0.144E-03 0.487E-03
   -.119E+02 -.558E+02 -.239E+01   0.501E+01 0.874E+02 0.245E+01   0.690E+01 -.316E+02 -.626E-01   0.589E-04 0.354E-03 0.121E-03
   -.117E+02 -.659E+02 0.177E+02   0.801E+01 0.977E+02 -.174E+02   0.368E+01 -.318E+02 -.241E+00   -.428E-04 0.111E-03 -.666E-03
   -.860E+02 0.132E+02 0.324E+01   0.114E+03 0.164E+01 -.392E+01   -.285E+02 -.148E+02 0.686E+00   -.760E-05 -.688E-04 0.456E-04
   -.881E+02 0.176E+02 -.235E+02   0.117E+03 -.271E+01 0.219E+02   -.285E+02 -.149E+02 0.164E+01   -.246E-04 0.209E-04 0.118E-02
   -.902E+02 0.205E+02 0.292E+02   0.119E+03 -.564E+01 -.289E+02   -.287E+02 -.149E+02 -.232E+00   -.116E-03 -.439E-04 -.124E-02
   0.861E+02 -.127E+02 -.147E+02   -.115E+03 -.212E+01 0.138E+02   0.285E+02 0.148E+02 0.959E+00   -.293E-04 -.138E-04 0.485E-03
   0.697E+02 0.842E+01 -.124E+01   -.956E+02 -.246E+02 0.815E+00   0.259E+02 0.162E+02 0.428E+00   -.643E-04 0.438E-04 0.113E-03
   0.855E+02 -.120E+02 0.221E+02   -.114E+03 -.283E+01 -.225E+02   0.284E+02 0.149E+02 0.458E+00   -.639E-04 0.567E-04 -.588E-03
   0.316E+02 -.810E+02 0.324E+01   -.586E+02 0.983E+02 -.392E+01   0.271E+02 -.172E+02 0.687E+00   0.637E-04 0.278E-04 0.457E-04
   0.288E+02 -.851E+02 -.235E+02   -.559E+02 0.102E+03 0.218E+02   0.272E+02 -.172E+02 0.164E+01   -.499E-05 -.306E-04 0.117E-02
   0.274E+02 -.884E+02 0.292E+02   -.546E+02 0.106E+03 -.289E+02   0.272E+02 -.174E+02 -.232E+00   0.966E-04 -.793E-04 -.124E-02
   -.320E+02 0.809E+02 -.147E+02   0.591E+02 -.982E+02 0.138E+02   -.271E+02 0.173E+02 0.959E+00   0.256E-04 -.183E-04 0.484E-03
   -.421E+02 0.562E+02 -.124E+01   0.691E+02 -.705E+02 0.815E+00   -.269E+02 0.143E+02 0.428E+00   -.493E-05 -.775E-04 0.114E-03
   -.323E+02 0.800E+02 0.221E+02   0.594E+02 -.972E+02 -.225E+02   -.271E+02 0.172E+02 0.458E+00   -.162E-04 -.852E-04 -.588E-03
   0.544E+02 0.679E+02 0.324E+01   -.558E+02 -.999E+02 -.392E+01   0.139E+01 0.321E+02 0.686E+00   -.556E-04 0.413E-04 0.457E-04
   0.593E+02 0.675E+02 -.235E+02   -.606E+02 -.996E+02 0.218E+02   0.134E+01 0.321E+02 0.164E+01   0.287E-04 0.118E-04 0.118E-02
   0.629E+02 0.679E+02 0.292E+02   -.644E+02 -.100E+03 -.289E+02   0.150E+01 0.323E+02 -.232E+00   0.190E-04 0.123E-03 -.124E-02
   -.541E+02 -.682E+02 -.147E+02   0.555E+02 0.100E+03 0.138E+02   -.141E+01 -.321E+02 0.959E+00   0.270E-05 0.311E-04 0.485E-03
   -.276E+02 -.646E+02 -.124E+01   0.265E+02 0.951E+02 0.815E+00   0.106E+01 -.305E+02 0.428E+00   0.707E-04 0.333E-04 0.113E-03
   -.531E+02 -.680E+02 0.221E+02   0.545E+02 0.100E+03 -.225E+02   -.135E+01 -.321E+02 0.458E+00   0.810E-04 0.273E-04 -.589E-03
   -.109E-03 -.504E-03 0.294E+02   0.770E-04 0.528E-03 -.623E+02   0.317E-04 -.245E-04 0.329E+02   -.115E-06 0.411E-06 0.537E-04
   0.481E-03 -.383E-03 0.105E+03   -.527E-03 0.363E-03 -.138E+03   0.435E-04 0.209E-04 0.326E+02   -.522E-06 0.165E-05 -.847E-03
   0.232E-03 0.537E-03 0.865E+01   -.207E-03 -.574E-03 -.416E+02   -.236E-04 0.361E-04 0.329E+02   0.130E-06 -.762E-07 0.897E-03
   0.347E-04 -.677E-03 -.427E+02   -.723E-04 0.697E-03 0.932E+01   0.361E-04 -.187E-04 0.334E+02   -.623E-06 -.864E-06 0.153E-02
   0.344E-03 0.313E-03 0.484E+02   -.335E-03 -.294E-03 -.811E+02   -.946E-05 -.213E-04 0.327E+02   -.110E-06 0.748E-06 -.977E-03
   0.108E+03 0.483E+02 0.514E+01   -.106E+03 -.491E+02 -.506E+01   -.196E+01 0.765E+00 -.748E-01   0.318E-04 -.517E-04 0.312E-04
   0.116E+03 0.580E+02 -.797E+02   -.114E+03 -.588E+02 0.789E+02   -.185E+01 0.773E+00 0.733E+00   -.242E-03 -.559E-03 0.201E-02
   0.126E+03 0.649E+02 0.100E+03   -.125E+03 -.659E+02 -.993E+02   -.178E+01 0.101E+01 -.965E+00   -.120E-03 -.643E-03 -.195E-02
   -.108E+03 -.480E+02 -.321E+02   0.106E+03 0.488E+02 0.318E+02   0.200E+01 -.763E+00 0.371E+00   0.978E-04 -.110E-03 0.116E-02
   -.145E+03 -.184E+03 -.109E+02   0.142E+03 0.182E+03 0.109E+02   0.302E+01 0.230E+01 -.110E-01   0.574E-03 -.435E-03 0.922E-04
   -.107E+03 -.474E+02 0.420E+02   0.105E+03 0.482E+02 -.415E+02   0.202E+01 -.764E+00 -.501E+00   -.947E-05 -.178E-03 -.136E-02
   -.956E+02 0.690E+02 0.514E+01   0.953E+02 -.669E+02 -.506E+01   0.318E+00 -.208E+01 -.748E-01   0.294E-04 0.546E-04 0.306E-04
   -.108E+03 0.718E+02 -.797E+02   0.108E+03 -.698E+02 0.789E+02   0.258E+00 -.199E+01 0.733E+00   0.611E-03 0.680E-04 0.201E-02
   -.119E+03 0.769E+02 0.100E+03   0.119E+03 -.749E+02 -.993E+02   0.155E-01 -.205E+01 -.965E+00   0.620E-03 0.224E-03 -.195E-02
   0.955E+02 -.693E+02 -.321E+02   -.951E+02 0.672E+02 0.318E+02   -.340E+00 0.212E+01 0.371E+00   0.450E-04 0.138E-03 0.116E-02
   0.232E+03 -.336E+02 -.109E+02   -.228E+03 0.321E+02 0.109E+02   -.350E+01 0.146E+01 -.110E-01   0.882E-04 0.717E-03 0.935E-04
   0.948E+02 -.694E+02 0.420E+02   -.944E+02 0.672E+02 -.415E+02   -.346E+00 0.213E+01 -.501E+00   0.158E-03 0.822E-04 -.136E-02
   -.119E+02 -.117E+03 0.514E+01   0.103E+02 0.116E+03 -.507E+01   0.164E+01 0.132E+01 -.748E-01   -.597E-04 -.278E-05 0.311E-04
   -.794E+01 -.130E+03 -.797E+02   0.635E+01 0.129E+03 0.789E+02   0.160E+01 0.122E+01 0.733E+00   -.368E-03 0.491E-03 0.201E-02
   -.693E+01 -.142E+03 0.100E+03   0.516E+01 0.141E+03 -.993E+02   0.176E+01 0.104E+01 -.965E+00   -.502E-03 0.425E-03 -.195E-02
   0.123E+02 0.117E+03 -.321E+02   -.106E+02 -.116E+03 0.318E+02   -.166E+01 -.135E+01 0.371E+00   -.142E-03 -.292E-04 0.116E-02
   -.869E+02 0.218E+03 -.109E+02   0.864E+02 -.214E+03 0.109E+02   0.484E+00 -.377E+01 -.110E-01   -.662E-03 -.282E-03 0.963E-04
   0.127E+02 0.117E+03 0.420E+02   -.110E+02 -.115E+03 -.415E+02   -.167E+01 -.136E+01 -.501E+00   -.149E-03 0.975E-04 -.137E-02
   -.306E-03 0.494E-03 -.110E+03   0.283E-03 -.480E-03 0.110E+03   0.192E-04 -.115E-04 0.532E+00   0.116E-05 -.927E-06 0.669E-03
   -.194E-03 0.192E-03 0.995E+01   0.197E-03 -.188E-03 -.861E+01   -.113E-06 -.540E-06 -.132E+01   0.150E-05 -.222E-05 -.219E-02
   0.129E-02 0.265E-03 -.319E+02   -.126E-02 -.276E-03 0.322E+02   -.299E-04 0.800E-05 -.368E+00   -.104E-05 0.239E-07 -.355E-03
   -.680E-03 0.101E-03 0.589E+00   0.655E-03 -.923E-04 -.145E+01   0.268E-04 -.132E-04 0.858E+00   -.132E-05 0.196E-05 0.487E-03
   0.186E-03 0.598E-04 0.104E+03   -.191E-03 -.588E-04 -.102E+03   0.639E-05 0.337E-06 -.117E+01   -.149E-05 -.635E-06 -.269E-02
   -.155E-02 0.607E-03 0.717E+02   0.153E-02 -.580E-03 -.716E+02   0.200E-04 -.273E-04 -.134E+00   0.511E-06 0.779E-06 -.910E-03
   -.709E-03 -.654E-03 -.727E+02   0.697E-03 0.637E-03 0.725E+02   0.122E-04 0.164E-04 0.184E+00   0.196E-06 0.510E-06 0.894E-03
   0.813E-03 0.418E-03 -.107E+03   -.794E-03 -.416E-03 0.106E+03   -.147E-04 -.879E-06 0.104E+01   -.219E-05 0.142E-05 0.287E-02
   -.972E-03 0.128E-02 0.172E+01   0.941E-03 -.125E-02 -.832E+00   0.285E-04 -.364E-04 -.889E+00   -.120E-05 -.273E-07 -.865E-03
   0.136E-02 0.177E-03 0.322E+02   -.133E-02 -.195E-03 -.326E+02   -.203E-04 0.189E-04 0.416E+00   -.115E-05 -.649E-06 0.347E-03
   0.478E-03 -.414E-03 -.137E+02   -.465E-03 0.410E-03 0.125E+02   -.195E-04 0.667E-05 0.122E+01   0.238E-05 -.116E-05 0.237E-02
   0.697E-03 0.132E-03 0.111E+03   -.680E-03 -.145E-03 -.111E+03   -.209E-04 0.123E-04 -.522E+00   0.332E-06 -.129E-05 -.800E-03
   0.958E+01 0.416E+02 0.149E+01   -.106E+02 -.409E+02 -.135E+01   0.101E+01 -.758E+00 -.141E+00   0.118E-04 -.162E-03 0.108E-03
   0.146E+02 0.457E+02 -.247E+02   -.155E+02 -.449E+02 0.245E+02   0.969E+00 -.804E+00 0.206E+00   -.542E-03 0.175E-03 0.159E-02
   0.160E+02 0.479E+02 0.276E+02   -.170E+02 -.470E+02 -.270E+02   0.928E+00 -.880E+00 -.554E+00   -.613E-03 0.262E-03 -.161E-02
   -.936E+01 -.416E+02 -.138E+02   0.104E+02 0.408E+02 0.136E+02   -.100E+01 0.819E+00 0.148E+00   -.193E-03 0.165E-03 0.110E-02
   -.388E+02 -.292E+02 -.212E+01   0.410E+02 0.286E+02 0.230E+01   -.218E+01 0.562E+00 -.183E+00   -.147E-03 0.486E-03 -.337E-04
   -.964E+01 -.413E+02 0.175E+02   0.107E+02 0.405E+02 -.172E+02   -.103E+01 0.846E+00 -.378E+00   -.171E-03 0.163E-03 -.110E-02
   -.409E+02 -.125E+02 0.149E+01   0.407E+02 0.113E+02 -.135E+01   0.151E+00 0.125E+01 -.141E+00   0.133E-03 0.914E-04 0.108E-03
   -.469E+02 -.103E+02 -.247E+02   0.467E+02 0.901E+01 0.245E+02   0.212E+00 0.124E+01 0.206E+00   0.120E-03 -.554E-03 0.159E-02
   -.495E+02 -.100E+02 0.276E+02   0.492E+02 0.880E+01 -.270E+02   0.298E+00 0.124E+01 -.554E+00   0.829E-04 -.661E-03 -.161E-02
   0.407E+02 0.127E+02 -.138E+02   -.405E+02 -.114E+02 0.136E+02   -.207E+00 -.128E+01 0.148E+00   -.470E-04 -.249E-03 0.110E-02
   0.447E+02 -.190E+02 -.212E+01   -.453E+02 0.212E+02 0.230E+01   0.602E+00 -.217E+01 -.183E+00   -.347E-03 -.370E-03 -.338E-04
   0.406E+02 0.123E+02 0.175E+02   -.404E+02 -.110E+02 -.172E+02   -.216E+00 -.132E+01 -.378E+00   -.553E-04 -.231E-03 -.109E-02
   0.313E+02 -.291E+02 0.149E+01   -.301E+02 0.296E+02 -.135E+01   -.116E+01 -.496E+00 -.141E+00   -.145E-03 0.703E-04 0.108E-03
   0.323E+02 -.355E+02 -.247E+02   -.312E+02 0.359E+02 0.245E+02   -.118E+01 -.437E+00 0.206E+00   0.421E-03 0.382E-03 0.159E-02
   0.334E+02 -.378E+02 0.276E+02   -.322E+02 0.382E+02 -.270E+02   -.123E+01 -.364E+00 -.554E+00   0.532E-03 0.398E-03 -.161E-02
   -.313E+02 0.289E+02 -.138E+02   0.301E+02 -.293E+02 0.136E+02   0.121E+01 0.460E+00 0.148E+00   0.239E-03 0.844E-04 0.110E-02
   -.587E+01 0.482E+02 -.212E+01   0.429E+01 -.498E+02 0.230E+01   0.158E+01 0.161E+01 -.183E+00   0.494E-03 -.115E-03 -.335E-04
   -.310E+02 0.290E+02 0.175E+02   0.297E+02 -.295E+02 -.172E+02   0.125E+01 0.473E+00 -.378E+00   0.227E-03 0.663E-04 -.110E-02
   0.207E-04 0.447E-04 -.786E+02   -.315E-04 -.464E-04 0.865E+02   0.991E-05 0.104E-05 -.787E+01   -.603E-07 -.623E-07 0.118E-03
   0.744E-06 -.116E-03 -.956E+02   0.161E-04 0.122E-03 0.103E+03   -.156E-04 -.353E-05 -.787E+01   -.423E-07 -.199E-06 0.123E-03
   0.317E-04 0.126E-03 -.732E+02   -.383E-04 -.137E-03 0.811E+02   0.603E-05 0.109E-04 -.785E+01   0.509E-08 0.527E-07 0.406E-04
   -.770E-05 -.942E-04 -.762E+02   0.204E-04 0.965E-04 0.841E+02   -.118E-04 -.304E-05 -.786E+01   0.871E-07 0.757E-07 0.576E-04
   -.218E-05 -.683E-04 -.657E+02   0.150E-04 0.694E-04 0.736E+02   -.143E-04 -.227E-05 -.786E+01   -.101E-06 0.263E-06 -.430E-03
 -----------------------------------------------------------------------------------------------
   -.602E-03 -.352E-03 -.123E+03   -.110E-12 -.101E-12 -.142E-13   0.495E-03 0.400E-03 0.123E+03   0.504E-05 -.553E-05 0.905E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84094      0.68331      0.42334         0.001762     -0.002468     -0.001885
      2.82801      0.65600      7.35560        -0.002606     -0.009858      0.000391
      2.91466      0.71679     14.23093         0.004697     -0.009090      0.000718
      1.86226      7.53145      6.38211        -0.000451      0.005677      0.000563
      2.10039      7.59630     13.26989         0.003436      0.001540     -0.019061
      1.88195      7.55073     20.19964         0.001407      0.003870     -0.000888
      7.53994      2.11867      0.42334         0.001263      0.002737     -0.001911
      7.57005      2.12112      7.35560         0.009855      0.002656      0.000407
      7.47407      2.16578     14.23093         0.005516      0.008630      0.000726
     -2.67748      6.11945      6.38212        -0.004699     -0.003244      0.000534
     -2.85271      6.29325     13.26989        -0.003044      0.002214     -0.019060
     -2.70403      6.12686     20.19963        -0.004065     -0.000670     -0.000817
      3.94736      5.47043      0.42334        -0.003001     -0.000273     -0.001902
      3.93018      5.49529      7.35560        -0.007243      0.007197      0.000425
      3.93950      5.38984     14.23093        -0.010220      0.000477      0.000714
      0.81522      2.89391      6.38211         0.005140     -0.002453      0.000562
      0.75231      2.65527     13.26989        -0.000396     -0.003734     -0.019047
      0.82208      2.86722     20.19963         0.002635     -0.003167     -0.000859
      1.94618      7.59619      3.88207         0.003197      0.000206     -0.001967
      2.13675      7.62719     10.80608        -0.006290     -0.007007      0.013331
      1.93042      7.58016     17.69764        -0.002590      0.004149     -0.002632
      2.90540      0.72719      2.92509         0.000199     -0.004807     -0.000137
      2.96969      0.75253      9.85778         0.006885     -0.007576      0.002533
      2.90504      0.69799     16.73582         0.005516     -0.010045     -0.001166
     -2.77552      6.15976      3.88208        -0.001779      0.002653     -0.001933
     -2.89764      6.30929     10.80608         0.009222     -0.001956      0.013334
     -2.75375      6.15413     17.69764        -0.002302     -0.004350     -0.002620
      7.46969      2.15256      2.92509         0.004062      0.002596     -0.000152
      7.41560      2.19557      9.85778         0.003142      0.009770      0.002473
      7.49517      2.16685     16.73581         0.005937      0.009790     -0.001144
      0.82933      2.78886      3.88207        -0.001420     -0.002879     -0.001972
      0.76089      2.60834     10.80608        -0.002900      0.008989      0.013347
      0.82332      2.81053     17.69764         0.004889      0.000159     -0.002655
      3.95314      5.39267      2.92509        -0.004303      0.002218     -0.000179
      3.94294      5.32431      9.85778        -0.009981     -0.002142      0.002541
      3.92803      5.40758     16.73581        -0.011448      0.000244     -0.001136
     -0.84630      4.02793      1.67123        -0.005518     -0.004080     -0.000238
     -0.85242      4.04184      8.61556        -0.015540     -0.002946      0.001813
     -0.85583      4.04825     15.46061        -0.019032     -0.007732      0.002831
      5.62018      4.25023      5.13651         0.008249      0.008710     -0.002016
      5.57969      4.30949     12.04000         0.001257     -0.007833     -0.000597
      5.62032      4.24880     18.94344         0.008339      0.009222      0.000275
      1.71094      5.52552      1.67122         0.006300     -0.002735     -0.000223
      1.70196      5.51326      8.61556         0.010312     -0.011981      0.001797
      1.69811      5.50711     15.46061         0.016221     -0.012607      0.002840
      3.06126      2.74211      5.13651        -0.011677      0.002797     -0.002024
      3.03018      2.67741     12.04000         0.006131      0.005027     -0.000601
      3.06243      2.74295     18.94343        -0.012161      0.002616      0.000278
     -0.86464      6.99137      1.67123        -0.000776      0.006809     -0.000246
     -0.84954      6.98971      8.61556         0.005239      0.014933      0.001810
     -0.84229      6.98946     15.46061         0.002811      0.020368      0.002845
      5.64680      1.28007      5.13651         0.003412     -0.011518     -0.002019
      5.71837      1.28551     12.04000        -0.007413      0.002829     -0.000587
      5.64549      1.28067     18.94344         0.003821     -0.011873      0.000284
      5.02717      1.03009      1.62953        -0.002401     -0.004259     -0.001557
      5.04715      1.02614      8.51329        -0.007601     -0.005421     -0.004833
      5.06020      1.02558     15.48191        -0.007927     -0.007991      0.001794
     -0.25042      7.24322      5.07754        -0.000142      0.009626      0.000149
     -0.06579      7.22587     12.01237         0.010117     -0.010230      0.005094
     -0.24795      7.24189     18.91166         0.001254      0.007523     -0.000254
      6.14649      3.83860      1.62953         0.004908      0.000038     -0.001546
      6.13992      3.85788      8.51328         0.008301     -0.003781     -0.004818
      6.13388      3.86947     15.48191         0.010902     -0.002869      0.001798
     -1.37153      4.43394      5.07754        -0.008280     -0.004929      0.000144
     -1.44881      4.60251     12.01237         0.003808      0.013871      0.005091
     -1.37161      4.43673     18.91166        -0.007152     -0.002673     -0.000268
      3.15459      3.40371      1.62953        -0.002484      0.004199     -0.001541
      3.14119      3.38838      8.51328        -0.000911      0.009207     -0.004855
      3.13416      3.37736     15.48191        -0.002971      0.010850      0.001796
      1.62193      4.86767      5.07754         0.008409     -0.004701      0.000145
      1.51460      4.71645     12.01237        -0.013914     -0.003661      0.005087
      1.61955      4.86620     18.91166         0.005896     -0.004816     -0.000258
      0.00000     -0.00000      1.89697         0.000000     -0.000001     -0.002132
     -4.77608      8.27241     15.82179        -0.000002      0.000002      0.000057
     -0.00000      0.00000      5.36890         0.000002     -0.000002     -0.005177
      0.00000     -0.00000      8.75966        -0.000001      0.000000      0.001701
     -0.00000      0.00000     19.16060         0.000000     -0.000002     -0.005274
      1.19581      2.07110      1.65169         0.002589     -0.003265     -0.000621
      1.19125      2.05669      8.50988         0.007607      0.011392     -0.016074
      1.19138      2.02600     15.52888         0.005021      0.000775      0.015938
      3.58184      6.20056      5.08845        -0.001874      0.003492     -0.003838
      3.48172      5.90709     12.03633         0.008207     -0.001024      0.001608
      3.57653      6.19661     18.95209        -0.000377      0.003710      0.003305
      7.16063      0.00005      1.65169         0.001533      0.003879     -0.000614
      7.17539      0.00331      8.50988        -0.013668      0.000885     -0.016072
      7.20190      0.01876     15.52888        -0.003184      0.003963      0.015940
      2.39139      0.00169      5.08845        -0.002087     -0.003367     -0.003837
      2.69560      0.06171     12.03633        -0.003207      0.007618      0.001601
      2.39746     -0.00094     18.95209        -0.003020     -0.002165      0.003297
     -3.58036      6.20126      1.65169        -0.004126     -0.000612     -0.000625
     -3.59056      6.21241      8.50988         0.006073     -0.012282     -0.016076
     -3.61720      6.22764     15.52888        -0.001844     -0.004736      0.015942
     -1.19716      2.07016      5.08845         0.003955     -0.000125     -0.003838
     -1.40125      2.30360     12.03633        -0.004985     -0.006576      0.001609
     -1.19792      2.07674     18.95209         0.003383     -0.001531      0.003301
     -0.00000      5.51494      6.81689        -0.000002      0.000001     -0.011748
      0.00000      5.51494     13.80286         0.000005      0.000001      0.013437
     -0.00000      5.51494     20.67990         0.000001     -0.000004     -0.004772
      4.77608      2.75746      6.78759         0.000001     -0.000003      0.000081
      4.77608      2.75747     13.79995         0.000000      0.000000     -0.005626
      4.77608      2.75747     20.65812        -0.000001     -0.000000      0.014268
      4.77608      2.75747      3.37866         0.000001      0.000000     -0.013089
      4.77608      2.75747     10.24445         0.000003      0.000002     -0.000634
      4.77608      2.75747     17.25490        -0.000003     -0.000011     -0.001434
     -0.00000      5.51494      3.35555         0.000000     -0.000000      0.004972
      0.00000      5.51494     10.25200        -0.000003      0.000001     -0.008129
     -0.00000      5.51494     17.21826        -0.000003     -0.000003      0.010199
      3.67329      0.25047      1.66241        -0.000255      0.010000     -0.000547
      3.69327      0.24938      8.57405         0.005645      0.003624     -0.002880
      3.70530      0.24982     15.49075         0.005650      0.006022      0.000150
      1.10443      8.01979      5.11433        -0.001226      0.000109      0.007441
      1.27795      8.04120     12.03230        -0.002682     -0.003507      0.001838
      1.10631      8.02054     18.94220        -0.000311     -0.000869     -0.003136
      7.49860      3.05592      1.66241        -0.008545     -0.005220     -0.000523
      7.48955      3.07377      8.57404        -0.005909      0.003013     -0.002826
      7.48315      3.08398     15.49075        -0.008061      0.001866      0.000120
     -2.72149      5.21898      5.11433         0.000569     -0.001102      0.007447
     -2.82678      5.35855     12.03229         0.004357     -0.000588      0.001849
     -2.72307      5.22023     18.94220         0.000971      0.000169     -0.003193
      3.15635      4.96601      1.66241         0.008807     -0.004778     -0.000526
      3.14541      4.94925      8.57404         0.000342     -0.006679     -0.002883
      3.13978      4.93861     15.49075         0.002407     -0.007880      0.000126
      1.61705      3.30605      5.11432         0.000717      0.001033      0.007459
      1.54883      3.14507     12.03229        -0.001669      0.004011      0.001833
      1.61676      3.30405     18.94220        -0.000613      0.000719     -0.003136
     -0.00000      0.00000      6.34672        -0.000000     -0.000001      0.003091
      0.00000     -0.00000      9.73485         0.000002      0.000002      0.022110
     -0.00000      0.00000     20.13961         0.000000     -0.000000     -0.004976
     -4.77607      8.27241      2.87530         0.000002     -0.000001      0.000216
     -4.77607      8.27241     16.80143        -0.000001     -0.000001      0.006437
 -----------------------------------------------------------------------------------
    total drift:                               -0.000101      0.000042      0.012955


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85061776 eV

  energy  without entropy=     -926.85061776  energy(sigma->0) =     -926.85061776
 
 d Force = 0.3320992E-03[ 0.171E-03, 0.493E-03]  d Energy = 0.3349770E-03-0.288E-05
 d Force =-0.5328692E+00[-0.535E+00,-0.531E+00]  d Ewald  =-0.5328679E+00-0.129E-05


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000335  1 .order   -0.000332   -0.000493   -0.000171
  (g-gl).g = 0.585E-03      g.g   = 0.457E-03  gl.gl    = 0.755E-03
 g(Force)  = 0.457E-03   g(Stress)= 0.000E+00 ortho     = 0.453E-05
 gamma     =   0.77512
 trial     =   1.07082
 opt step  =   1.64195  (harmonic =   1.64195) maximal distance =0.00237442
 next E    =  -926.850661   (d E  =  -0.00038)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60879.34 KBytes
  max/ min on nodes  :       5699.20       4749.38

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.75: real time    9.80


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.53: real time    1.54
       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    1.65: real time    1.65

 eigenvalue-minimisations  :  4338
 total energy-change (2. order) : 0.9697849E-04  (-0.7538652E-02)
 number of electron     855.9999983 magnetization 
 augmentation part      122.1688041 magnetization 

 Broyden mixing:
  rms(total) = 0.65080E-02    rms(broyden)= 0.64721E-02
  rms(prec ) = 0.65873E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48550.69314339
  -Hartree energ DENC   =    -17773.49378835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.16390197
  PAW double counting   =    101157.62585576  -101151.73275489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.64484510
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85052043 eV

  energy without entropy =     -926.85052043  energy(sigma->0) =     -926.85052043


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




----------------------------------------- Iteration   41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.1637667E-03  (-0.1877971E-03)
 number of electron     855.9999983 magnetization 
 augmentation part      122.1688298 magnetization 

 Broyden mixing:
  rms(total) = 0.24231E-02    rms(broyden)= 0.24115E-02
  rms(prec ) = 0.25513E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9656
  0.9656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48550.69314339
  -Hartree energ DENC   =    -17773.46883535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.16214083
  PAW double counting   =    101152.64321010  -101146.74999819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.66831176
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85068420 eV

  energy without entropy =     -926.85068420  energy(sigma->0) =     -926.85068420


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




----------------------------------------- Iteration   41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.83: real time    0.83
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.23: real time    1.24

 eigenvalue-minimisations  :  4793
 total energy-change (2. order) : 0.1510662E-04  (-0.5813723E-05)
 number of electron     855.9999983 magnetization 
 augmentation part      122.1687164 magnetization 

 Broyden mixing:
  rms(total) = 0.15184E-02    rms(broyden)= 0.15171E-02
  rms(prec ) = 0.16095E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6340
  1.0434  2.2246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48550.69314339
  -Hartree energ DENC   =    -17773.47317833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.16250048
  PAW double counting   =    101151.64703574  -101145.75257902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.66555814
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85066909 eV

  energy without entropy =     -926.85066909  energy(sigma->0) =     -926.85066909


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




----------------------------------------- Iteration   41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.68: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.08: real time    1.09

 eigenvalue-minimisations  :  3887
 total energy-change (2. order) : 0.2253408E-05  (-0.4115389E-05)
 number of electron     855.9999983 magnetization 
 augmentation part      122.1685197 magnetization 

 Broyden mixing:
  rms(total) = 0.50628E-03    rms(broyden)= 0.50547E-03
  rms(prec ) = 0.53634E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3083
  2.1545  0.9509  0.8194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48550.69314339
  -Hartree energ DENC   =    -17773.48522571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.16316222
  PAW double counting   =    101150.07915005  -101144.18224120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.65662238
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85066684 eV

  energy without entropy =     -926.85066684  energy(sigma->0) =     -926.85066684


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




----------------------------------------- Iteration   41(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.47: real time    0.47
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.82: real time    0.83

 eigenvalue-minimisations  :  2535
 total energy-change (2. order) : 0.8817588E-06  (-0.1769786E-06)
 number of electron     855.9999983 magnetization 
 augmentation part      122.1685197 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48550.69314339
  -Hartree energ DENC   =    -17773.48360992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.16297817
  PAW double counting   =    101149.92376006  -101144.02666316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.65824128
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85066596 eV

  energy without entropy =     -926.85066596  energy(sigma->0) =     -926.85066596


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




 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 -71.2724       2 -71.5750       3 -71.6686       4 -71.3829       5 -71.9161
       6 -71.2918       7 -71.2724       8 -71.5750       9 -71.6686      10 -71.3829
      11 -71.9161      12 -71.2918      13 -71.2724      14 -71.5750      15 -71.6685
      16 -71.3829      17 -71.9161      18 -71.2918      19 -71.3392      20 -71.9440
      21 -71.3707      22 -71.2493      23 -71.6684      24 -71.5132      25 -71.3392
      26 -71.9440      27 -71.3707      28 -71.2492      29 -71.6684      30 -71.5132
      31 -71.3392      32 -71.9440      33 -71.3707      34 -71.2492      35 -71.6684
      36 -71.5132      37 -71.4938      38 -71.8508      39 -71.8251      40 -71.5943
      41 -72.1844      42 -71.5728      43 -71.4938      44 -71.8509      45 -71.8251
      46 -71.5943      47 -72.1843      48 -71.5728      49 -71.4938      50 -71.8509
      51 -71.8251      52 -71.5943      53 -72.1844      54 -71.5728      55 -71.4647
      56 -71.8083      57 -71.7735      58 -71.5598      59 -72.2971      60 -71.5397
      61 -71.4647      62 -71.8084      63 -71.7735      64 -71.5598      65 -72.2971
      66 -71.5397      67 -71.4647      68 -71.8084      69 -71.7735      70 -71.5598
      71 -72.2971      72 -71.5397      73 -70.9433      74 -71.1707      75 -71.0445
      76 -71.4220      77 -71.0135      78 -44.3503      79 -44.6739      80 -44.6012
      81 -44.4579      82 -45.3085      83 -44.4240      84 -44.3503      85 -44.6739
      86 -44.6012      87 -44.4579      88 -45.3085      89 -44.4240      90 -44.3503
      91 -44.6739      92 -44.6012      93 -44.4579      94 -45.3085      95 -44.4240
      96 -44.8881      97 -45.2194      98 -44.6914      99 -44.7587     100 -45.1269
     101 -44.6178     102 -44.7165     103 -45.2031     104 -44.8257     105 -44.6070
     106 -45.1518     107 -44.7737     108 -86.3064     109 -86.6565     110 -86.6241
     111 -86.4056     112 -87.0177     113 -86.3808     114 -86.3064     115 -86.6565
     116 -86.6241     117 -86.4056     118 -87.0177     119 -86.3808     120 -86.3064
     121 -86.6565     122 -86.6241     123 -86.4056     124 -87.0177     125 -86.3808
     126 -35.7834     127 -36.2766     128 -35.7203     129 -35.6713     130 -35.8191
 
 
 
 E-fermi :   2.2636     XC(G=0):  -9.9337     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4412      2.00000
      2     -36.4405      2.00000
      3     -36.4405      2.00000
      4     -36.3387      2.00000
      5     -36.3106      2.00000
      6     -36.2773      2.00000
      7     -36.2414      2.00000
      8     -35.9956      2.00000
      9     -35.9399      2.00000
     10     -35.8915      2.00000
     11     -35.8840      2.00000
     12     -35.8252      2.00000
     13     -35.8028      2.00000
     14     -35.8025      2.00000
     15     -35.7998      2.00000
     16     -35.7998      2.00000
     17     -35.7360      2.00000
     18     -35.7308      2.00000
     19     -35.7274      2.00000
     20     -35.7273      2.00000
     21     -35.7270      2.00000
     22     -35.5830      2.00000
     23     -35.5803      2.00000
     24     -35.5803      2.00000
     25     -35.5503      2.00000
     26     -35.5476      2.00000
     27     -35.5476      2.00000
     28     -35.4762      2.00000
     29     -35.4735      2.00000
     30     -35.4735      2.00000
     31     -18.6777      2.00000
     32     -18.6777      2.00000
     33     -18.6628      2.00000
     34     -18.4126      2.00000
     35     -18.3627      2.00000
     36     -18.3627      2.00000
     37     -18.3606      2.00000
     38     -18.2924      2.00000
     39     -18.2924      2.00000
     40     -18.1342      2.00000
     41     -18.1086      2.00000
     42     -18.0789      2.00000
     43     -18.0789      2.00000
     44     -18.0496      2.00000
     45     -18.0496      2.00000
     46     -18.0018      2.00000
     47     -17.9206      2.00000
     48     -17.9206      2.00000
     49     -17.8046      2.00000
     50     -17.7442      2.00000
     51     -17.7374      2.00000
     52     -17.7374      2.00000
     53     -17.6023      2.00000
     54     -17.5790      2.00000
     55     -17.5422      2.00000
     56     -17.5349      2.00000
     57     -17.5349      2.00000
     58     -17.4908      2.00000
     59     -17.4908      2.00000
     60     -17.4387      2.00000
     61     -17.4387      2.00000
     62     -17.3962      2.00000
     63     -17.3962      2.00000
     64     -17.3406      2.00000
     65     -17.2896      2.00000
     66     -17.2893      2.00000
     67     -17.2893      2.00000
     68     -17.2495      2.00000
     69     -17.2495      2.00000
     70     -17.2456      2.00000
     71     -17.2347      2.00000
     72     -17.1976      2.00000
     73     -17.1498      2.00000
     74     -17.1213      2.00000
     75     -17.1142      2.00000
     76     -17.1142      2.00000
     77     -17.0902      2.00000
     78     -17.0896      2.00000
     79     -17.0896      2.00000
     80     -17.0468      2.00000
     81     -17.0467      2.00000
     82     -17.0467      2.00000
     83     -17.0165      2.00000
     84     -17.0165      2.00000
     85     -16.9996      2.00000
     86     -16.9996      2.00000
     87     -16.9904      2.00000
     88     -16.9834      2.00000
     89     -16.9833      2.00000
     90     -16.9497      2.00000
     91     -16.9357      2.00000
     92     -16.9357      2.00000
     93     -16.9285      2.00000
     94     -16.9181      2.00000
     95     -16.9000      2.00000
     96     -16.9000      2.00000
     97     -16.8839      2.00000
     98     -16.8839      2.00000
     99     -16.8707      2.00000
    100     -16.8644      2.00000
    101     -16.8582      2.00000
    102     -16.8582      2.00000
    103     -16.8248      2.00000
    104     -16.8248      2.00000
    105     -16.8081      2.00000
    106     -16.8081      2.00000
    107     -16.8057      2.00000
    108     -16.7891      2.00000
    109     -16.7729      2.00000
    110     -16.7648      2.00000
    111     -16.7648      2.00000
    112     -16.7347      2.00000
    113     -16.7281      2.00000
    114     -16.7281      2.00000
    115     -16.7223      2.00000
    116     -16.7129      2.00000
    117     -16.7128      2.00000
    118     -16.7024      2.00000
    119     -16.7024      2.00000
    120     -16.6787      2.00000
    121     -16.6787      2.00000
    122     -16.6416      2.00000
    123     -16.6416      2.00000
    124     -16.6182      2.00000
    125     -16.6125      2.00000
    126     -16.5999      2.00000
    127     -16.5999      2.00000
    128     -16.5854      2.00000
    129     -16.5854      2.00000
    130     -16.5837      2.00000
    131     -16.5067      2.00000
    132     -16.5067      2.00000
    133     -16.4865      2.00000
    134     -16.4678      2.00000
    135     -16.4678      2.00000
    136     -16.4412      2.00000
    137     -16.3857      2.00000
    138     -16.3857      2.00000
    139     -15.8291      2.00000
    140     -15.8290      2.00000
    141     -15.8060      2.00000
    142     -15.7132      2.00000
    143     -15.7132      2.00000
    144     -15.6869      2.00000
    145     -15.5100      2.00000
    146     -15.5100      2.00000
    147     -15.5074      2.00000
    148     -15.4604      2.00000
    149     -15.4391      2.00000
    150     -15.4391      2.00000
    151     -15.4207      2.00000
    152     -15.4156      2.00000
    153     -15.4156      2.00000
    154     -15.3396      2.00000
    155     -15.3279      2.00000
    156     -15.3279      2.00000
    157     -15.2809      2.00000
    158     -15.2662      2.00000
    159     -15.2662      2.00000
    160     -15.2346      2.00000
    161     -15.2330      2.00000
    162     -15.2330      2.00000
    163     -15.2300      2.00000
    164     -15.2002      2.00000
    165     -15.2002      2.00000
    166     -15.1848      2.00000
    167     -15.1807      2.00000
    168     -15.1807      2.00000
    169     -15.1363      2.00000
    170     -15.1363      2.00000
    171     -15.1156      2.00000
    172     -15.1012      2.00000
    173     -15.1012      2.00000
    174     -15.0748      2.00000
    175     -15.0186      2.00000
    176     -15.0131      2.00000
    177     -15.0131      2.00000
    178     -14.9909      2.00000
    179     -14.9909      2.00000
    180     -14.9850      2.00000
    181     -14.9701      2.00000
    182     -14.9701      2.00000
    183     -14.9693      2.00000
    184     -14.9329      2.00000
    185     -14.9034      2.00000
    186     -14.8911      2.00000
    187     -14.8911      2.00000
    188     -14.8731      2.00000
    189     -14.8731      2.00000
    190     -14.8597      2.00000
    191     -14.7969      2.00000
    192     -14.7969      2.00000
    193     -14.7850      2.00000
    194     -14.7168      2.00000
    195     -14.6190      2.00000
    196     -14.5776      2.00000
    197     -14.4927      2.00000
    198      -5.6069      2.00000
    199      -5.3470      2.00000
    200      -5.3470      2.00000
    201      -5.2115      2.00000
    202      -5.1678      2.00000
    203      -5.0143      2.00000
    204      -5.0143      2.00000
    205      -4.9869      2.00000
    206      -4.9640      2.00000
    207      -4.9640      2.00000
    208      -4.8569      2.00000
    209      -4.7735      2.00000
    210      -4.7734      2.00000
    211      -4.7132      2.00000
    212      -4.7132      2.00000
    213      -4.6840      2.00000
    214      -4.6272      2.00000
    215      -4.6272      2.00000
    216      -3.4079      2.00000
    217      -3.4079      2.00000
    218      -3.4004      2.00000
    219      -3.2936      2.00000
    220      -3.1363      2.00000
    221      -3.1363      2.00000
    222      -3.1340      2.00000
    223      -3.1167      2.00000
    224      -3.1167      2.00000
    225      -3.0852      2.00000
    226      -3.0243      2.00000
    227      -2.9904      2.00000
    228      -2.9904      2.00000
    229      -2.9832      2.00000
    230      -2.9761      2.00000
    231      -2.9761      2.00000
    232      -2.8843      2.00000
    233      -2.8729      2.00000
    234      -2.8729      2.00000
    235      -2.8548      2.00000
    236      -2.8313      2.00000
    237      -2.8313      2.00000
    238      -2.7911      2.00000
    239      -2.7911      2.00000
    240      -2.7757      2.00000
    241      -2.7601      2.00000
    242      -2.7005      2.00000
    243      -2.7005      2.00000
    244      -2.6960      2.00000
    245      -2.6837      2.00000
    246      -2.6621      2.00000
    247      -2.6621      2.00000
    248      -2.6535      2.00000
    249      -2.6018      2.00000
    250      -2.6018      2.00000
    251      -2.5827      2.00000
    252      -2.5701      2.00000
    253      -2.5701      2.00000
    254      -2.5150      2.00000
    255      -2.5091      2.00000
    256      -2.4804      2.00000
    257      -2.4804      2.00000
    258      -2.4292      2.00000
    259      -2.3942      2.00000
    260      -2.3942      2.00000
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    431       7.8623      0.00000
    432       7.8999      0.00000
    433       7.9168      0.00000
    434       8.0514      0.00000
    435       8.1537      0.00000
    436       8.2362      0.00000
    437       8.2751      0.00000
    438       8.3229      0.00000
    439       8.3867      0.00000
    440       8.4069      0.00000
    441       8.4956      0.00000
    442       8.5069      0.00000
    443       8.5209      0.00000
    444       8.5696      0.00000
    445       8.6095      0.00000
    446       8.6205      0.00000
    447       8.6442      0.00000
    448       8.6526      0.00000
    449       8.6801      0.00000
    450       8.6948      0.00000
    451       8.7328      0.00000
    452       8.7901      0.00000
    453       8.7977      0.00000
    454       8.8195      0.00000
    455       8.8427      0.00000
    456       8.8598      0.00000
    457       8.8756      0.00000
    458       8.8950      0.00000
    459       8.9071      0.00000
    460       8.9291      0.00000
    461       8.9433      0.00000
    462       8.9550      0.00000
    463       8.9892      0.00000
    464       9.0131      0.00000
    465       9.0256      0.00000
    466       9.0425      0.00000
    467       9.0671      0.00000
    468       9.0952      0.00000
    469       9.1091      0.00000
    470       9.1182      0.00000
    471       9.1353      0.00000
    472       9.1533      0.00000
    473       9.1702      0.00000
    474       9.1808      0.00000
    475       9.2035      0.00000
    476       9.2245      0.00000
    477       9.2270      0.00000
    478       9.2384      0.00000
    479       9.2583      0.00000
    480       9.2873      0.00000
    481       9.2944      0.00000
    482       9.3071      0.00000
    483       9.3155      0.00000
    484       9.3290      0.00000
    485       9.3552      0.00000
    486       9.3605      0.00000
    487       9.3735      0.00000
    488       9.3841      0.00000
    489       9.4090      0.00000
    490       9.4179      0.00000
    491       9.4362      0.00000
    492       9.4453      0.00000
    493       9.4720      0.00000
    494       9.4934      0.00000
    495       9.5032      0.00000
    496       9.5140      0.00000
    497       9.5195      0.00000
    498       9.5349      0.00000
    499       9.5391      0.00000
    500       9.5633      0.00000
    501       9.5675      0.00000
    502       9.5779      0.00000
    503       9.5908      0.00000
    504       9.6101      0.00000
    505       9.6216      0.00000
    506       9.6296      0.00000
    507       9.6505      0.00000
    508       9.6568      0.00000
    509       9.6634      0.00000
    510       9.6872      0.00000
    511       9.6897      0.00000
    512       9.7110      0.00000
    513       9.7189      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4409      2.00000
      2     -36.4407      2.00000
      3     -36.4405      2.00000
      4     -36.3387      2.00000
      5     -36.3106      2.00000
      6     -36.2773      2.00000
      7     -36.2414      2.00000
      8     -35.9956      2.00000
      9     -35.9399      2.00000
     10     -35.8915      2.00000
     11     -35.8840      2.00000
     12     -35.8252      2.00000
     13     -35.8029      2.00000
     14     -35.8025      2.00000
     15     -35.7998      2.00000
     16     -35.7998      2.00000
     17     -35.7360      2.00000
     18     -35.7309      2.00000
     19     -35.7274      2.00000
     20     -35.7273      2.00000
     21     -35.7270      2.00000
     22     -35.5830      2.00000
     23     -35.5803      2.00000
     24     -35.5803      2.00000
     25     -35.5503      2.00000
     26     -35.5476      2.00000
     27     -35.5476      2.00000
     28     -35.4762      2.00000
     29     -35.4735      2.00000
     30     -35.4735      2.00000
     31     -18.7362      2.00000
     32     -18.6630      2.00000
     33     -18.6031      2.00000
     34     -18.4321      2.00000
     35     -18.3864      2.00000
     36     -18.3694      2.00000
     37     -18.3308      2.00000
     38     -18.3058      2.00000
     39     -18.2666      2.00000
     40     -18.1573      2.00000
     41     -18.1316      2.00000
     42     -18.0833      2.00000
     43     -18.0690      2.00000
     44     -18.0473      2.00000
     45     -18.0354      2.00000
     46     -18.0134      2.00000
     47     -17.9488      2.00000
     48     -17.8882      2.00000
     49     -17.8050      2.00000
     50     -17.7885      2.00000
     51     -17.7234      2.00000
     52     -17.6247      2.00000
     53     -17.5866      2.00000
     54     -17.5788      2.00000
     55     -17.5758      2.00000
     56     -17.5333      2.00000
     57     -17.5133      2.00000
     58     -17.4751      2.00000
     59     -17.4644      2.00000
     60     -17.4531      2.00000
     61     -17.4485      2.00000
     62     -17.4450      2.00000
     63     -17.3987      2.00000
     64     -17.3117      2.00000
     65     -17.2992      2.00000
     66     -17.2902      2.00000
     67     -17.2775      2.00000
     68     -17.2640      2.00000
     69     -17.2533      2.00000
     70     -17.2266      2.00000
     71     -17.2172      2.00000
     72     -17.1953      2.00000
     73     -17.1784      2.00000
     74     -17.1504      2.00000
     75     -17.1405      2.00000
     76     -17.1110      2.00000
     77     -17.0826      2.00000
     78     -17.0761      2.00000
     79     -17.0720      2.00000
     80     -17.0582      2.00000
     81     -17.0456      2.00000
     82     -17.0375      2.00000
     83     -17.0262      2.00000
     84     -17.0166      2.00000
     85     -17.0148      2.00000
     86     -16.9992      2.00000
     87     -16.9954      2.00000
     88     -16.9895      2.00000
     89     -16.9682      2.00000
     90     -16.9614      2.00000
     91     -16.9555      2.00000
     92     -16.9402      2.00000
     93     -16.9319      2.00000
     94     -16.9274      2.00000
     95     -16.9064      2.00000
     96     -16.8956      2.00000
     97     -16.8837      2.00000
     98     -16.8814      2.00000
     99     -16.8649      2.00000
    100     -16.8574      2.00000
    101     -16.8505      2.00000
    102     -16.8371      2.00000
    103     -16.8351      2.00000
    104     -16.8238      2.00000
    105     -16.8148      2.00000
    106     -16.8036      2.00000
    107     -16.8010      2.00000
    108     -16.7897      2.00000
    109     -16.7798      2.00000
    110     -16.7764      2.00000
    111     -16.7631      2.00000
    112     -16.7520      2.00000
    113     -16.7418      2.00000
    114     -16.7375      2.00000
    115     -16.7294      2.00000
    116     -16.7201      2.00000
    117     -16.7107      2.00000
    118     -16.6941      2.00000
    119     -16.6802      2.00000
    120     -16.6675      2.00000
    121     -16.6591      2.00000
    122     -16.6402      2.00000
    123     -16.6309      2.00000
    124     -16.6255      2.00000
    125     -16.6154      2.00000
    126     -16.6103      2.00000
    127     -16.5958      2.00000
    128     -16.5872      2.00000
    129     -16.5859      2.00000
    130     -16.5723      2.00000
    131     -16.5298      2.00000
    132     -16.5091      2.00000
    133     -16.4801      2.00000
    134     -16.4721      2.00000
    135     -16.4437      2.00000
    136     -16.4373      2.00000
    137     -16.4071      2.00000
    138     -16.3792      2.00000
    139     -15.8440      2.00000
    140     -15.8262      2.00000
    141     -15.7743      2.00000
    142     -15.7214      2.00000
    143     -15.6924      2.00000
    144     -15.6691      2.00000
    145     -15.5463      2.00000
    146     -15.5237      2.00000
    147     -15.5114      2.00000
    148     -15.4683      2.00000
    149     -15.4429      2.00000
    150     -15.4343      2.00000
    151     -15.4187      2.00000
    152     -15.4074      2.00000
    153     -15.3897      2.00000
    154     -15.3601      2.00000
    155     -15.3530      2.00000
    156     -15.3255      2.00000
    157     -15.2915      2.00000
    158     -15.2634      2.00000
    159     -15.2578      2.00000
    160     -15.2478      2.00000
    161     -15.2393      2.00000
    162     -15.2361      2.00000
    163     -15.2261      2.00000
    164     -15.2172      2.00000
    165     -15.2060      2.00000
    166     -15.2022      2.00000
    167     -15.1827      2.00000
    168     -15.1489      2.00000
    169     -15.1444      2.00000
    170     -15.1250      2.00000
    171     -15.1148      2.00000
    172     -15.0930      2.00000
    173     -15.0845      2.00000
    174     -15.0721      2.00000
    175     -15.0471      2.00000
    176     -15.0369      2.00000
    177     -15.0261      2.00000
    178     -15.0166      2.00000
    179     -15.0011      2.00000
    180     -14.9785      2.00000
    181     -14.9604      2.00000
    182     -14.9530      2.00000
    183     -14.9316      2.00000
    184     -14.9251      2.00000
    185     -14.9143      2.00000
    186     -14.8954      2.00000
    187     -14.8928      2.00000
    188     -14.8799      2.00000
    189     -14.8630      2.00000
    190     -14.8296      2.00000
    191     -14.8064      2.00000
    192     -14.7954      2.00000
    193     -14.7695      2.00000
    194     -14.7048      2.00000
    195     -14.6082      2.00000
    196     -14.5679      2.00000
    197     -14.4959      2.00000
    198      -5.5063      2.00000
    199      -5.4165      2.00000
    200      -5.3609      2.00000
    201      -5.1461      2.00000
    202      -5.1213      2.00000
    203      -5.0380      2.00000
    204      -5.0188      2.00000
    205      -5.0068      2.00000
    206      -4.9786      2.00000
    207      -4.9231      2.00000
    208      -4.8401      2.00000
    209      -4.8300      2.00000
    210      -4.7883      2.00000
    211      -4.7406      2.00000
    212      -4.7144      2.00000
    213      -4.7023      2.00000
    214      -4.6408      2.00000
    215      -4.5741      2.00000
    216      -3.6482      2.00000
    217      -3.4639      2.00000
    218      -3.3688      2.00000
    219      -3.3071      2.00000
    220      -3.1985      2.00000
    221      -3.1847      2.00000
    222      -3.1710      2.00000
    223      -3.1413      2.00000
    224      -3.1291      2.00000
    225      -3.0731      2.00000
    226      -3.0498      2.00000
    227      -3.0301      2.00000
    228      -3.0225      2.00000
    229      -3.0028      2.00000
    230      -2.9854      2.00000
    231      -2.9655      2.00000
    232      -2.9541      2.00000
    233      -2.9228      2.00000
    234      -2.8928      2.00000
    235      -2.8438      2.00000
    236      -2.8236      2.00000
    237      -2.8066      2.00000
    238      -2.7847      2.00000
    239      -2.7785      2.00000
    240      -2.7656      2.00000
    241      -2.7502      2.00000
    242      -2.7323      2.00000
    243      -2.7296      2.00000
    244      -2.7175      2.00000
    245      -2.6887      2.00000
    246      -2.6625      2.00000
    247      -2.6343      2.00000
    248      -2.6328      2.00000
    249      -2.6246      2.00000
    250      -2.6050      2.00000
    251      -2.5915      2.00000
    252      -2.5524      2.00000
    253      -2.5350      2.00000
    254      -2.5211      2.00000
    255      -2.4829      2.00000
    256      -2.4625      2.00000
    257      -2.4396      2.00000
    258      -2.4280      2.00000
    259      -2.4118      2.00000
    260      -2.3775      2.00000
    261      -2.3731      2.00000
    262      -2.3661      2.00000
    263      -2.3197      2.00000
    264      -2.3035      2.00000
    265      -2.2582      2.00000
    266      -2.2436      2.00000
    267      -2.2263      2.00000
    268      -2.2147      2.00000
    269      -2.1800      2.00000
    270      -2.1556      2.00000
    271      -2.1203      2.00000
    272      -2.0641      2.00000
    273      -1.9468      2.00000
    274      -1.6509      2.00000
    275      -1.3327      2.00000
    276      -1.2671      2.00000
    277      -1.1888      2.00000
    278      -1.1336      2.00000
    279      -1.1286      2.00000
    280      -1.0589      2.00000
    281      -1.0066      2.00000
    282      -0.9587      2.00000
    283      -0.9117      2.00000
    284      -0.8983      2.00000
    285      -0.8458      2.00000
    286      -0.8371      2.00000
    287      -0.8140      2.00000
    288      -0.8069      2.00000
    289      -0.8050      2.00000
    290      -0.7792      2.00000
    291      -0.7648      2.00000
    292      -0.7347      2.00000
    293      -0.7239      2.00000
    294      -0.7057      2.00000
    295      -0.6893      2.00000
    296      -0.6750      2.00000
    297      -0.6550      2.00000
    298      -0.6285      2.00000
    299      -0.6023      2.00000
    300      -0.5899      2.00000
    301      -0.5815      2.00000
    302      -0.5465      2.00000
    303      -0.5397      2.00000
    304      -0.5233      2.00000
    305      -0.4997      2.00000
    306      -0.4787      2.00000
    307      -0.4387      2.00000
    308      -0.4294      2.00000
    309      -0.4221      2.00000
    310      -0.4156      2.00000
    311      -0.3901      2.00000
    312      -0.3766      2.00000
    313      -0.3646      2.00000
    314      -0.3518      2.00000
    315      -0.3426      2.00000
    316      -0.3280      2.00000
    317      -0.3138      2.00000
    318      -0.2992      2.00000
    319      -0.2889      2.00000
    320      -0.2769      2.00000
    321      -0.2622      2.00000
    322      -0.2485      2.00000
    323      -0.2372      2.00000
    324      -0.2209      2.00000
    325      -0.2035      2.00000
    326      -0.1913      2.00000
    327      -0.1758      2.00000
    328      -0.1660      2.00000
    329      -0.1628      2.00000
    330      -0.1274      2.00000
    331      -0.0988      2.00000
    332      -0.0595      2.00000
    333      -0.0408      2.00000
    334      -0.0368      2.00000
    335      -0.0296      2.00000
    336      -0.0096      2.00000
    337       0.0174      2.00000
    338       0.0267      2.00000
    339       0.0392      2.00000
    340       0.0730      2.00000
    341       0.1031      2.00000
    342       0.1242      2.00000
    343       0.1551      2.00000
    344       0.1663      2.00000
    345       0.1859      2.00000
    346       0.1975      2.00000
    347       0.2165      2.00000
    348       0.2308      2.00000
    349       0.2705      2.00000
    350       0.2978      2.00000
    351       0.3044      2.00000
    352       0.3420      2.00000
    353       0.3667      2.00000
    354       0.3843      2.00000
    355       0.4126      2.00000
    356       0.4377      2.00000
    357       0.4525      2.00000
    358       0.4861      2.00000
    359       0.5101      2.00000
    360       0.5189      2.00000
    361       0.6047      2.00000
    362       0.6098      2.00000
    363       0.6432      2.00000
    364       0.6651      2.00000
    365       0.6804      2.00000
    366       0.7248      2.00000
    367       0.7675      2.00000
    368       0.8316      2.00000
    369       0.8502      2.00000
    370       0.8674      2.00000
    371       0.8831      2.00000
    372       0.9377      2.00000
    373       0.9455      2.00000
    374       0.9575      2.00000
    375       1.0028      2.00000
    376       1.0428      2.00000
    377       1.0552      2.00000
    378       1.0663      2.00000
    379       1.0780      2.00000
    380       1.1221      2.00000
    381       1.1343      2.00000
    382       1.1489      2.00000
    383       1.1842      2.00000
    384       1.1897      2.00000
    385       1.2065      2.00000
    386       1.2180      2.00000
    387       1.2263      2.00000
    388       1.2365      2.00000
    389       1.2468      2.00000
    390       1.2776      2.00000
    391       1.2826      2.00000
    392       1.3023      2.00000
    393       1.3242      2.00000
    394       1.3439      2.00000
    395       1.3519      2.00000
    396       1.3560      2.00000
    397       1.3726      2.00000
    398       1.3892      2.00000
    399       1.4007      2.00000
    400       1.4215      2.00000
    401       1.4307      2.00000
    402       1.4375      2.00000
    403       1.4591      2.00000
    404       1.4679      2.00000
    405       1.4756      2.00000
    406       1.4917      2.00000
    407       1.5175      2.00000
    408       1.5334      2.00000
    409       1.5559      2.00000
    410       1.5701      2.00000
    411       1.5791      2.00000
    412       1.5834      2.00000
    413       1.6042      2.00000
    414       1.6246      2.00000
    415       1.6522      2.00000
    416       1.6717      2.00000
    417       1.6819      2.00000
    418       1.7031      2.00000
    419       1.7238      2.00000
    420       1.7435      2.00000
    421       1.7599      2.00000
    422       1.7798      2.00000
    423       1.7979      2.00000
    424       1.8406      2.00000
    425       1.8946      2.00000
    426       1.9253      2.00000
    427       1.9549      2.00000
    428       2.0065      2.00000
    429       6.2865      0.00000
    430       7.7092      0.00000
    431       7.8623      0.00000
    432       7.8999      0.00000
    433       7.9168      0.00000
    434       8.0514      0.00000
    435       8.1537      0.00000
    436       8.2362      0.00000
    437       8.2751      0.00000
    438       8.3229      0.00000
    439       8.3867      0.00000
    440       8.4069      0.00000
    441       8.4956      0.00000
    442       8.5069      0.00000
    443       8.5209      0.00000
    444       8.5696      0.00000
    445       8.6095      0.00000
    446       8.6205      0.00000
    447       8.6442      0.00000
    448       8.6526      0.00000
    449       8.6801      0.00000
    450       8.6948      0.00000
    451       8.7328      0.00000
    452       8.7901      0.00000
    453       8.7977      0.00000
    454       8.8195      0.00000
    455       8.8427      0.00000
    456       8.8598      0.00000
    457       8.8756      0.00000
    458       8.8950      0.00000
    459       8.9071      0.00000
    460       8.9291      0.00000
    461       8.9433      0.00000
    462       8.9550      0.00000
    463       8.9892      0.00000
    464       9.0131      0.00000
    465       9.0256      0.00000
    466       9.0425      0.00000
    467       9.0671      0.00000
    468       9.0952      0.00000
    469       9.1091      0.00000
    470       9.1182      0.00000
    471       9.1353      0.00000
    472       9.1533      0.00000
    473       9.1702      0.00000
    474       9.1808      0.00000
    475       9.2035      0.00000
    476       9.2245      0.00000
    477       9.2270      0.00000
    478       9.2384      0.00000
    479       9.2583      0.00000
    480       9.2873      0.00000
    481       9.2944      0.00000
    482       9.3071      0.00000
    483       9.3155      0.00000
    484       9.3290      0.00000
    485       9.3552      0.00000
    486       9.3605      0.00000
    487       9.3735      0.00000
    488       9.3841      0.00000
    489       9.4090      0.00000
    490       9.4179      0.00000
    491       9.4362      0.00000
    492       9.4453      0.00000
    493       9.4720      0.00000
    494       9.4934      0.00000
    495       9.5032      0.00000
    496       9.5140      0.00000
    497       9.5195      0.00000
    498       9.5349      0.00000
    499       9.5391      0.00000
    500       9.5633      0.00000
    501       9.5675      0.00000
    502       9.5779      0.00000
    503       9.5908      0.00000
    504       9.6101      0.00000
    505       9.6216      0.00000
    506       9.6296      0.00000
    507       9.6505      0.00000
    508       9.6568      0.00000
    509       9.6634      0.00000
    510       9.6872      0.00000
    511       9.6897      0.00000
    512       9.7111      0.00000
    513       9.7189      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
 12.339 -15.026   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.026  18.319  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.518   0.026   0.020  10.240  -0.035  -0.027
 -0.065   0.083   0.026  -8.596  -0.053  -0.035  10.345   0.071
 -0.043   0.054   0.020  -0.053  -8.548  -0.027   0.071  10.281
 -0.029   0.037  10.240  -0.035  -0.027 -12.158   0.047   0.036
  0.082  -0.105  -0.035  10.345   0.071   0.047 -12.299  -0.095
  0.054  -0.069  -0.027   0.071  10.281   0.036  -0.095 -12.213
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.153  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.248   0.232  -0.037   2.379   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.29: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16637.30379-16637.31534-15276.53147    -0.00128     0.00119     0.00050
  Hartree  5682.58886  5682.58047  6408.31843    -0.00033     0.00009     0.00021
  E(xc)   -4017.08554 -4017.08571 -4012.20660    -0.00012    -0.00000     0.00000
  Local   -2175.50596 -2175.48863 -4201.66670    -0.00101    -0.00121    -0.00059
  n-local -2152.75642 -2152.75589 -2169.20383     0.00142     0.00011     0.00001
  augment  1156.30441  1156.30650  1158.74558     0.00084     0.00002    -0.00001
  Kinetic 14973.32026 14973.31910 14923.28130    -0.00058     0.00012    -0.00014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.45840   -50.45970   -49.28349    -0.00106     0.00032    -0.00002
  in kB     -49.34191   -49.34318   -48.19299    -0.00103     0.00031    -0.00002
  external pressure =      -48.96 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.432E+01 0.107E+03   -.111E+03 0.516E+01 -.134E+03   0.175E+02 -.948E+01 0.267E+02   -.565E-04 -.206E-03 -.467E-03
   0.971E+02 0.104E+02 0.720E+02   -.116E+03 -.181E+01 -.994E+02   0.184E+02 -.863E+01 0.275E+02   -.112E-02 -.882E-03 0.502E-03
   0.131E+03 0.157E+02 0.128E+03   -.148E+03 -.526E+01 -.153E+03   0.171E+02 -.104E+02 0.256E+02   0.732E-03 -.357E-03 -.145E-03
   -.867E+02 0.251E+01 -.125E+03   0.103E+03 -.136E+02 0.152E+03   -.159E+02 0.110E+02 -.266E+02   0.194E-03 -.733E-05 -.156E-03
   -.152E+03 -.107E+02 -.743E+02   0.170E+03 0.947E+00 0.102E+03   -.179E+02 0.973E+01 -.278E+02   0.108E-02 -.258E-03 0.436E-03
   -.876E+02 -.179E+01 -.897E+02   0.104E+03 -.872E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   0.473E-03 -.436E-03 0.873E-03
   -.506E+02 0.790E+02 0.107E+03   0.512E+02 -.989E+02 -.134E+03   -.531E+00 0.199E+02 0.267E+02   0.208E-03 0.549E-04 -.466E-03
   -.576E+02 0.789E+02 0.720E+02   0.593E+02 -.991E+02 -.994E+02   -.174E+01 0.203E+02 0.275E+02   0.132E-02 -.524E-03 0.501E-03
   -.790E+02 0.105E+03 0.128E+03   0.785E+02 -.125E+03 -.153E+03   0.460E+00 0.201E+02 0.256E+02   -.571E-04 0.812E-03 -.148E-03
   0.412E+02 -.763E+02 -.125E+03   -.395E+02 0.956E+02 0.152E+03   -.162E+01 -.193E+02 -.266E+02   -.920E-04 0.173E-03 -.153E-03
   0.851E+02 -.126E+03 -.743E+02   -.857E+02 0.147E+03 0.102E+03   0.542E+00 -.204E+02 -.278E+02   -.314E-03 0.106E-02 0.436E-03
   0.454E+02 -.750E+02 -.897E+02   -.445E+02 0.946E+02 0.117E+03   -.820E+00 -.196E+02 -.276E+02   0.141E-03 0.624E-03 0.868E-03
   -.431E+02 -.834E+02 0.107E+03   0.601E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   -.151E-03 0.152E-03 -.467E-03
   -.395E+02 -.893E+02 0.720E+02   0.562E+02 0.101E+03 -.994E+02   -.167E+02 -.116E+02 0.275E+02   -.202E-03 0.141E-02 0.501E-03
   -.518E+02 -.121E+03 0.128E+03   0.694E+02 0.131E+03 -.153E+03   -.176E+02 -.963E+01 0.256E+02   -.673E-03 -.457E-03 -.147E-03
   0.455E+02 0.738E+02 -.125E+03   -.630E+02 -.820E+02 0.152E+03   0.175E+02 0.824E+01 -.266E+02   -.103E-03 -.165E-03 -.155E-03
   0.666E+02 0.137E+03 -.743E+02   -.840E+02 -.147E+03 0.102E+03   0.174E+02 0.107E+02 -.278E+02   -.763E-03 -.802E-03 0.439E-03
   0.423E+02 0.768E+02 -.897E+02   -.596E+02 -.859E+02 0.117E+03   0.174E+02 0.909E+01 -.276E+02   -.612E-03 -.192E-03 0.871E-03
   -.940E+02 -.581E+01 0.900E+02   0.112E+03 -.340E+01 -.117E+03   -.178E+02 0.920E+01 0.272E+02   0.267E-03 -.340E-03 -.104E-02
   -.147E+03 -.103E+02 0.639E+02   0.166E+03 0.147E+01 -.912E+02   -.186E+02 0.886E+01 0.274E+02   0.443E-03 -.914E-03 -.159E-03
   -.924E+02 -.126E+01 0.128E+03   0.109E+03 -.847E+01 -.155E+03   -.171E+02 0.973E+01 0.264E+02   0.367E-03 0.129E-03 -.267E-03
   0.875E+02 0.246E+00 -.107E+03   -.104E+03 0.105E+02 0.134E+03   0.163E+02 -.107E+02 -.271E+02   -.228E-03 -.161E-03 0.174E-03
   0.115E+03 0.918E+01 -.128E+03   -.132E+03 0.225E+01 0.155E+03   0.161E+02 -.114E+02 -.262E+02   0.597E-03 -.473E-03 0.388E-03
   0.921E+02 0.741E+01 -.694E+02   -.109E+03 0.252E+01 0.974E+02   0.173E+02 -.994E+01 -.280E+02   -.873E-03 -.498E-03 -.107E-03
   0.520E+02 -.785E+02 0.900E+02   -.530E+02 0.985E+02 -.117E+03   0.943E+00 -.200E+02 0.272E+02   0.160E-03 0.400E-03 -.104E-02
   0.825E+02 -.122E+03 0.639E+02   -.841E+02 0.143E+03 -.912E+02   0.164E+01 -.206E+02 0.274E+02   0.568E-03 0.839E-03 -.160E-03
   0.473E+02 -.793E+02 0.128E+03   -.474E+02 0.990E+02 -.155E+03   0.138E+00 -.197E+02 0.264E+02   -.296E-03 0.252E-03 -.267E-03
   -.440E+02 0.757E+02 -.107E+03   0.428E+02 -.952E+02 0.134E+03   0.115E+01 0.195E+02 -.271E+02   0.254E-03 -.116E-03 0.174E-03
   -.657E+02 0.954E+02 -.128E+03   0.638E+02 -.115E+03 0.155E+03   0.187E+01 0.196E+02 -.262E+02   0.111E-03 0.751E-03 0.394E-03
   -.525E+02 0.761E+02 -.694E+02   0.525E+02 -.960E+02 0.974E+02   -.338E-01 0.199E+02 -.280E+02   0.867E-03 -.505E-03 -.108E-03
   0.420E+02 0.843E+02 0.900E+02   -.588E+02 -.951E+02 -.117E+03   0.169E+02 0.108E+02 0.272E+02   -.426E-03 -.609E-04 -.104E-02
   0.646E+02 0.133E+03 0.639E+02   -.816E+02 -.144E+03 -.912E+02   0.170E+02 0.117E+02 0.274E+02   -.101E-02 0.738E-04 -.163E-03
   0.451E+02 0.806E+02 0.128E+03   -.621E+02 -.906E+02 -.155E+03   0.170E+02 0.997E+01 0.264E+02   -.701E-04 -.382E-03 -.266E-03
   -.436E+02 -.759E+02 -.107E+03   0.610E+02 0.847E+02 0.134E+03   -.174E+02 -.874E+01 -.271E+02   -.259E-04 0.278E-03 0.175E-03
   -.498E+02 -.105E+03 -.128E+03   0.677E+02 0.113E+03 0.155E+03   -.179E+02 -.820E+01 -.262E+02   -.706E-03 -.281E-03 0.391E-03
   -.397E+02 -.835E+02 -.694E+02   0.569E+02 0.935E+02 0.974E+02   -.172E+02 -.999E+01 -.280E+02   0.712E-05 0.100E-02 -.108E-03
   -.633E+02 -.239E+02 0.609E+00   0.890E+02 0.431E+02 -.560E+00   -.258E+02 -.192E+02 -.483E-01   0.366E-04 0.122E-03 -.228E-03
   -.666E+02 -.217E+02 -.342E+02   0.925E+02 0.408E+02 0.343E+02   -.259E+02 -.191E+02 -.647E-01   -.877E-03 0.700E-03 0.567E-03
   -.677E+02 -.182E+02 0.350E+02   0.936E+02 0.371E+02 -.350E+02   -.260E+02 -.189E+02 0.413E-02   -.694E-03 0.128E-02 -.448E-03
   0.636E+02 0.236E+02 -.169E+02   -.893E+02 -.426E+02 0.169E+02   0.257E+02 0.191E+02 -.192E-02   0.169E-05 0.359E-03 -.694E-03
   0.543E+02 0.176E+02 -.236E+01   -.782E+02 -.394E+02 0.242E+01   0.239E+02 0.218E+02 -.613E-01   -.744E-03 -.437E-04 0.332E-03
   0.629E+02 0.228E+02 0.178E+02   -.886E+02 -.419E+02 -.175E+02   0.257E+02 0.191E+02 -.245E+00   -.139E-03 0.804E-05 0.125E-03
   0.523E+02 -.429E+02 0.609E+00   -.818E+02 0.556E+02 -.560E+00   0.295E+02 -.127E+02 -.481E-01   -.123E-03 -.315E-04 -.229E-03
   0.521E+02 -.469E+02 -.342E+02   -.815E+02 0.597E+02 0.343E+02   0.294E+02 -.129E+02 -.647E-01   -.164E-03 -.111E-02 0.569E-03
   0.496E+02 -.495E+02 0.350E+02   -.789E+02 0.626E+02 -.350E+02   0.293E+02 -.131E+02 0.411E-02   -.760E-03 -.124E-02 -.448E-03
   -.522E+02 0.433E+02 -.169E+02   0.816E+02 -.561E+02 0.169E+02   -.294E+02 0.128E+02 -.190E-02   -.311E-03 -.178E-03 -.696E-03
   -.424E+02 0.382E+02 -.236E+01   0.732E+02 -.481E+02 0.242E+01   -.308E+02 0.982E+01 -.613E-01   0.414E-03 -.622E-03 0.332E-03
   -.513E+02 0.431E+02 0.178E+02   0.806E+02 -.558E+02 -.175E+02   -.294E+02 0.127E+02 -.245E+00   0.622E-04 -.124E-03 0.126E-03
   0.109E+02 0.668E+02 0.609E+00   -.721E+01 -.986E+02 -.560E+00   -.373E+01 0.319E+02 -.482E-01   0.885E-04 -.910E-04 -.229E-03
   0.145E+02 0.685E+02 -.342E+02   -.109E+02 -.100E+03 0.343E+02   -.358E+01 0.319E+02 -.646E-01   0.104E-02 0.411E-03 0.567E-03
   0.181E+02 0.677E+02 0.350E+02   -.147E+02 -.996E+02 -.350E+02   -.335E+01 0.319E+02 0.417E-02   0.145E-02 -.389E-04 -.448E-03
   -.114E+02 -.669E+02 -.169E+02   0.777E+01 0.987E+02 0.169E+02   0.363E+01 -.318E+02 -.186E-02   0.309E-03 -.179E-03 -.696E-03
   -.119E+02 -.558E+02 -.236E+01   0.501E+01 0.874E+02 0.242E+01   0.689E+01 -.316E+02 -.612E-01   0.334E-03 0.662E-03 0.333E-03
   -.117E+02 -.659E+02 0.178E+02   0.801E+01 0.977E+02 -.175E+02   0.369E+01 -.318E+02 -.245E+00   0.754E-04 0.120E-03 0.126E-03
   -.859E+02 0.132E+02 0.321E+01   0.114E+03 0.163E+01 -.390E+01   -.284E+02 -.148E+02 0.684E+00   0.518E-03 -.258E-03 -.448E-04
   -.880E+02 0.176E+02 -.235E+02   0.116E+03 -.275E+01 0.219E+02   -.285E+02 -.149E+02 0.165E+01   0.530E-03 0.107E-02 0.735E-04
   -.902E+02 0.205E+02 0.292E+02   0.119E+03 -.565E+01 -.290E+02   -.287E+02 -.149E+02 -.234E+00   0.779E-03 0.824E-03 -.275E-03
   0.861E+02 -.127E+02 -.148E+02   -.115E+03 -.209E+01 0.139E+02   0.285E+02 0.148E+02 0.951E+00   -.267E-03 -.840E-04 -.479E-03
   0.697E+02 0.833E+01 -.124E+01   -.955E+02 -.245E+02 0.821E+00   0.259E+02 0.162E+02 0.421E+00   -.518E-03 -.983E-03 0.756E-03
   0.854E+02 -.120E+02 0.221E+02   -.114E+03 -.282E+01 -.226E+02   0.284E+02 0.149E+02 0.460E+00   -.396E-03 0.109E-03 0.160E-03
   0.315E+02 -.810E+02 0.321E+01   -.586E+02 0.982E+02 -.390E+01   0.271E+02 -.172E+02 0.684E+00   -.367E-04 0.577E-03 -.452E-04
   0.287E+02 -.850E+02 -.235E+02   -.559E+02 0.102E+03 0.219E+02   0.272E+02 -.172E+02 0.165E+01   -.118E-02 -.754E-04 0.719E-04
   0.274E+02 -.883E+02 0.292E+02   -.546E+02 0.106E+03 -.290E+02   0.272E+02 -.174E+02 -.234E+00   -.110E-02 0.265E-03 -.273E-03
   -.320E+02 0.809E+02 -.148E+02   0.591E+02 -.982E+02 0.138E+02   -.271E+02 0.173E+02 0.952E+00   0.207E-03 -.189E-03 -.481E-03
   -.421E+02 0.562E+02 -.124E+01   0.690E+02 -.705E+02 0.821E+00   -.269E+02 0.143E+02 0.421E+00   0.111E-02 0.441E-04 0.757E-03
   -.323E+02 0.800E+02 0.221E+02   0.594E+02 -.972E+02 -.226E+02   -.271E+02 0.172E+02 0.460E+00   0.102E-03 -.398E-03 0.161E-03
   0.544E+02 0.678E+02 0.321E+01   -.558E+02 -.999E+02 -.390E+01   0.139E+01 0.320E+02 0.684E+00   -.482E-03 -.321E-03 -.446E-04
   0.593E+02 0.674E+02 -.235E+02   -.606E+02 -.995E+02 0.219E+02   0.133E+01 0.321E+02 0.165E+01   0.657E-03 -.988E-03 0.738E-04
   0.628E+02 0.679E+02 0.292E+02   -.643E+02 -.100E+03 -.290E+02   0.149E+01 0.323E+02 -.234E+00   0.322E-03 -.108E-02 -.274E-03
   -.541E+02 -.682E+02 -.148E+02   0.555E+02 0.100E+03 0.139E+02   -.141E+01 -.321E+02 0.952E+00   0.603E-04 0.271E-03 -.480E-03
   -.276E+02 -.645E+02 -.124E+01   0.265E+02 0.950E+02 0.822E+00   0.107E+01 -.305E+02 0.421E+00   -.590E-03 0.937E-03 0.756E-03
   -.531E+02 -.680E+02 0.221E+02   0.545E+02 0.100E+03 -.226E+02   -.135E+01 -.321E+02 0.460E+00   0.293E-03 0.286E-03 0.160E-03
   -.112E-03 -.503E-03 0.294E+02   0.761E-04 0.521E-03 -.623E+02   0.366E-04 -.176E-04 0.329E+02   -.343E-06 0.598E-06 -.468E-05
   0.492E-03 -.414E-03 0.105E+03   -.542E-03 0.390E-03 -.138E+03   0.451E-04 0.279E-04 0.326E+02   0.910E-06 0.329E-06 0.307E-02
   0.220E-03 0.517E-03 0.862E+01   -.196E-03 -.556E-03 -.416E+02   -.232E-04 0.385E-04 0.329E+02   0.794E-06 -.491E-06 0.111E-02
   0.146E-04 -.673E-03 -.428E+02   -.660E-04 0.704E-03 0.937E+01   0.527E-04 -.338E-04 0.334E+02   0.227E-06 -.735E-06 0.239E-02
   0.352E-03 0.296E-03 0.484E+02   -.342E-03 -.274E-03 -.811E+02   -.102E-04 -.243E-04 0.327E+02   0.325E-06 0.590E-06 -.256E-02
   0.108E+03 0.484E+02 0.511E+01   -.106E+03 -.491E+02 -.503E+01   -.196E+01 0.765E+00 -.743E-01   -.475E-03 0.654E-03 -.831E-04
   0.116E+03 0.580E+02 -.798E+02   -.114E+03 -.587E+02 0.791E+02   -.186E+01 0.773E+00 0.734E+00   -.852E-04 -.582E-03 0.130E-02
   0.126E+03 0.649E+02 0.100E+03   -.125E+03 -.659E+02 -.995E+02   -.178E+01 0.101E+01 -.967E+00   0.350E-03 0.466E-04 -.670E-03
   -.108E+03 -.480E+02 -.322E+02   0.106E+03 0.488E+02 0.319E+02   0.200E+01 -.763E+00 0.371E+00   -.713E-04 0.153E-03 -.101E-03
   -.145E+03 -.184E+03 -.108E+02   0.142E+03 0.182E+03 0.108E+02   0.302E+01 0.230E+01 -.117E-01   -.504E-03 0.278E-03 0.349E-03
   -.107E+03 -.474E+02 0.420E+02   0.105E+03 0.482E+02 -.415E+02   0.202E+01 -.763E+00 -.500E+00   0.161E-03 0.296E-03 -.599E-03
   -.956E+02 0.689E+02 0.511E+01   0.953E+02 -.668E+02 -.503E+01   0.318E+00 -.208E+01 -.743E-01   -.329E-03 -.737E-03 -.831E-04
   -.108E+03 0.718E+02 -.798E+02   0.108E+03 -.698E+02 0.791E+02   0.258E+00 -.199E+01 0.734E+00   0.551E-03 0.216E-03 0.130E-02
   -.119E+03 0.770E+02 0.100E+03   0.119E+03 -.750E+02 -.995E+02   0.154E-01 -.205E+01 -.967E+00   -.214E-03 0.283E-03 -.671E-03
   0.955E+02 -.693E+02 -.322E+02   -.951E+02 0.672E+02 0.319E+02   -.340E+00 0.212E+01 0.371E+00   -.977E-04 -.140E-03 -.100E-03
   0.232E+03 -.336E+02 -.108E+02   -.228E+03 0.322E+02 0.108E+02   -.350E+01 0.147E+01 -.117E-01   0.109E-04 -.574E-03 0.350E-03
   0.948E+02 -.694E+02 0.420E+02   -.944E+02 0.672E+02 -.415E+02   -.347E+00 0.213E+01 -.500E+00   -.338E-03 -.955E-05 -.600E-03
   -.119E+02 -.117E+03 0.511E+01   0.102E+02 0.116E+03 -.503E+01   0.164E+01 0.132E+01 -.744E-01   0.802E-03 0.844E-04 -.839E-04
   -.797E+01 -.130E+03 -.798E+02   0.638E+01 0.128E+03 0.791E+02   0.160E+01 0.122E+01 0.734E+00   -.462E-03 0.365E-03 0.130E-02
   -.701E+01 -.142E+03 0.100E+03   0.524E+01 0.141E+03 -.995E+02   0.177E+01 0.104E+01 -.967E+00   -.135E-03 -.328E-03 -.668E-03
   0.123E+02 0.117E+03 -.322E+02   -.106E+02 -.116E+03 0.319E+02   -.166E+01 -.135E+01 0.371E+00   0.171E-03 -.126E-04 -.104E-03
   -.869E+02 0.218E+03 -.108E+02   0.864E+02 -.214E+03 0.108E+02   0.482E+00 -.377E+01 -.117E-01   0.492E-03 0.296E-03 0.352E-03
   0.127E+02 0.117E+03 0.420E+02   -.110E+02 -.115E+03 -.415E+02   -.167E+01 -.136E+01 -.500E+00   0.179E-03 -.288E-03 -.598E-03
   -.352E-03 0.501E-03 -.110E+03   0.323E-03 -.491E-03 0.110E+03   0.259E-04 -.884E-05 0.530E+00   -.796E-06 0.130E-06 0.105E-03
   -.273E-03 0.164E-03 0.100E+02   0.272E-03 -.142E-03 -.869E+01   0.306E-05 -.122E-04 -.132E+01   0.144E-05 -.653E-06 -.769E-03
   0.130E-02 0.245E-03 -.318E+02   -.127E-02 -.261E-03 0.322E+02   -.326E-04 0.114E-04 -.366E+00   0.460E-06 -.584E-06 0.643E-03
   -.573E-03 0.767E-04 0.561E+00   0.530E-03 -.944E-04 -.141E+01   0.366E-04 0.353E-05 0.849E+00   0.993E-06 0.383E-05 0.657E-03
   0.260E-03 0.961E-04 0.104E+03   -.269E-03 -.898E-04 -.103E+03   0.845E-05 -.447E-05 -.117E+01   0.124E-06 0.882E-06 -.433E-03
   -.152E-02 0.612E-03 0.717E+02   0.150E-02 -.594E-03 -.715E+02   0.199E-04 -.215E-04 -.135E+00   0.511E-06 0.677E-06 -.480E-03
   -.724E-03 -.669E-03 -.728E+02   0.714E-03 0.650E-03 0.726E+02   0.123E-04 0.190E-04 0.186E+00   -.753E-06 0.340E-06 -.177E-03
   0.898E-03 0.456E-03 -.107E+03   -.880E-03 -.472E-03 0.106E+03   -.139E-04 0.840E-05 0.105E+01   -.137E-05 0.341E-05 0.123E-02
   -.941E-03 0.132E-02 0.182E+01   0.913E-03 -.130E-02 -.942E+00   0.255E-04 -.329E-04 -.884E+00   0.189E-06 0.257E-05 -.979E-03
   0.137E-02 0.137E-03 0.321E+02   -.135E-02 -.153E-03 -.325E+02   -.188E-04 0.189E-04 0.414E+00   0.682E-06 -.214E-05 -.748E-03
   0.384E-03 -.435E-03 -.137E+02   -.384E-03 0.439E-03 0.125E+02   -.927E-05 0.747E-06 0.122E+01   0.228E-05 -.886E-06 0.202E-02
   0.731E-03 0.161E-03 0.111E+03   -.723E-03 -.178E-03 -.111E+03   -.164E-04 0.125E-04 -.518E+00   0.260E-07 0.794E-06 -.107E-02
   0.959E+01 0.416E+02 0.146E+01   -.106E+02 -.408E+02 -.132E+01   0.101E+01 -.738E+00 -.139E+00   -.496E-05 -.703E-03 -.179E-03
   0.145E+02 0.457E+02 -.247E+02   -.155E+02 -.449E+02 0.245E+02   0.990E+00 -.793E+00 0.205E+00   -.310E-03 -.269E-04 0.238E-03
   0.160E+02 0.478E+02 0.276E+02   -.169E+02 -.469E+02 -.271E+02   0.941E+00 -.871E+00 -.550E+00   0.185E-03 -.330E-04 -.191E-03
   -.935E+01 -.416E+02 -.138E+02   0.104E+02 0.407E+02 0.137E+02   -.101E+01 0.816E+00 0.154E+00   0.225E-03 -.163E-03 -.827E-03
   -.388E+02 -.292E+02 -.210E+01   0.410E+02 0.286E+02 0.228E+01   -.217E+01 0.555E+00 -.181E+00   0.154E-03 -.136E-03 0.283E-03
   -.965E+01 -.413E+02 0.176E+02   0.107E+02 0.405E+02 -.172E+02   -.104E+01 0.845E+00 -.375E+00   0.242E-03 -.289E-04 0.283E-03
   -.408E+02 -.125E+02 0.146E+01   0.406E+02 0.112E+02 -.132E+01   0.133E+00 0.125E+01 -.139E+00   0.613E-03 0.347E-03 -.181E-03
   -.468E+02 -.103E+02 -.247E+02   0.466E+02 0.904E+01 0.245E+02   0.192E+00 0.125E+01 0.205E+00   0.172E-03 -.250E-03 0.235E-03
   -.494E+02 -.101E+02 0.276E+02   0.491E+02 0.881E+01 -.271E+02   0.283E+00 0.125E+01 -.550E+00   -.651E-04 0.178E-03 -.191E-03
   0.407E+02 0.127E+02 -.138E+02   -.405E+02 -.114E+02 0.137E+02   -.203E+00 -.128E+01 0.154E+00   0.266E-04 0.275E-03 -.824E-03
   0.447E+02 -.190E+02 -.210E+01   -.453E+02 0.212E+02 0.228E+01   0.604E+00 -.216E+01 -.181E+00   0.424E-04 0.200E-03 0.283E-03
   0.406E+02 0.123E+02 0.176E+02   -.404E+02 -.110E+02 -.172E+02   -.213E+00 -.132E+01 -.376E+00   -.980E-04 0.225E-03 0.284E-03
   0.312E+02 -.291E+02 0.146E+01   -.300E+02 0.296E+02 -.132E+01   -.115E+01 -.507E+00 -.139E+00   -.608E-03 0.356E-03 -.181E-03
   0.323E+02 -.354E+02 -.247E+02   -.311E+02 0.358E+02 0.245E+02   -.118E+01 -.460E+00 0.205E+00   0.131E-03 0.277E-03 0.239E-03
   0.334E+02 -.378E+02 0.276E+02   -.322E+02 0.381E+02 -.271E+02   -.122E+01 -.380E+00 -.550E+00   -.120E-03 -.146E-03 -.191E-03
   -.313E+02 0.289E+02 -.138E+02   0.301E+02 -.293E+02 0.137E+02   0.121E+01 0.464E+00 0.154E+00   -.253E-03 -.115E-03 -.828E-03
   -.587E+01 0.482E+02 -.210E+01   0.429E+01 -.498E+02 0.228E+01   0.157E+01 0.160E+01 -.181E+00   -.195E-03 -.605E-04 0.283E-03
   -.310E+02 0.290E+02 0.176E+02   0.297E+02 -.295E+02 -.172E+02   0.125E+01 0.475E+00 -.375E+00   -.146E-03 -.197E-03 0.284E-03
   0.213E-04 0.421E-04 -.787E+02   -.324E-04 -.442E-04 0.866E+02   0.102E-04 0.134E-05 -.788E+01   0.150E-06 -.149E-06 0.612E-04
   -.129E-04 -.107E-03 -.956E+02   0.300E-04 0.113E-03 0.104E+03   -.168E-04 -.244E-05 -.789E+01   0.202E-07 -.258E-06 0.142E-03
   0.343E-04 0.126E-03 -.732E+02   -.416E-04 -.137E-03 0.810E+02   0.635E-05 0.112E-04 -.785E+01   0.243E-07 0.969E-07 -.160E-03
   -.934E-05 -.995E-04 -.763E+02   0.216E-04 0.102E-03 0.841E+02   -.119E-04 -.349E-05 -.786E+01   0.345E-07 0.188E-06 0.168E-04
   -.436E-05 -.743E-04 -.657E+02   0.178E-04 0.753E-04 0.735E+02   -.147E-04 -.232E-05 -.787E+01   0.123E-06 0.933E-07 0.118E-03
 -----------------------------------------------------------------------------------------------
   -.127E-02 -.228E-03 -.123E+03   -.617E-12 0.141E-12 0.256E-12   0.127E-02 0.213E-03 0.123E+03   0.483E-05 -.113E-05 0.322E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84098      0.68332      0.42327         0.002090     -0.003388     -0.000748
      2.82755      0.65546      7.35570        -0.004388     -0.007989     -0.002697
      2.91496      0.71658     14.23102         0.002506     -0.008052     -0.001329
      1.86225      7.53142      6.38199        -0.000921      0.006590     -0.002103
      2.10075      7.59639     13.26997        -0.000346      0.003620     -0.025359
      1.88206      7.55064     20.19980         0.000377      0.003900     -0.002810
      7.53991      2.11870      0.42328         0.001861      0.003435     -0.000796
      7.57075      2.12100      7.35570         0.009116      0.000195     -0.002689
      7.47410      2.16614     14.23102         0.005715      0.006229     -0.001302
     -2.67745      6.11945      6.38199        -0.005259     -0.004134     -0.002167
     -2.85297      6.29352     13.26996        -0.002900     -0.002093     -0.025325
     -2.70401      6.12700     20.19980        -0.003579     -0.001540     -0.002680
      3.94735      5.47039      0.42328        -0.003961     -0.000099     -0.000775
      3.92994      5.49596      7.35570        -0.004753      0.007786     -0.002630
      3.93917      5.38969     14.23102        -0.008239      0.001849     -0.001317
      0.81521      2.89394      6.38199         0.006174     -0.002498     -0.002122
      0.75222      2.65491     13.26996         0.003290     -0.001491     -0.025344
      0.82195      2.86717     20.19980         0.003124     -0.002306     -0.002801
      1.94623      7.59612      3.88187         0.004358     -0.001229     -0.003464
      2.13659      7.62686     10.80588        -0.009859     -0.004618      0.018762
      1.93039      7.58015     17.69774        -0.002224      0.004234     -0.002772
      2.90538      0.72721      2.92508         0.001420     -0.006795     -0.003161
      2.97007      0.75237      9.85774         0.004043     -0.006365      0.005449
      2.90478      0.69757     16.73584         0.006258     -0.008995     -0.001271
     -2.77548      6.15984      3.88187        -0.001119      0.004375     -0.003431
     -2.89727      6.30932     10.80588         0.008941     -0.006258      0.018785
     -2.75373      6.15411     17.69774        -0.002561     -0.004094     -0.002721
      7.46969      2.15253      2.92509         0.005172      0.004665     -0.003205
      7.41554      2.19597      9.85775         0.003503      0.006779      0.005288
      7.49566      2.16683     16.73584         0.004661      0.009903     -0.001241
      0.82924      2.78886      3.88187        -0.003256     -0.003177     -0.003490
      0.76068      2.60864     10.80588         0.000966      0.010903      0.018807
      0.82333      2.81056     17.69774         0.004777     -0.000203     -0.002797
      3.95316      5.39268      2.92508        -0.006662      0.002137     -0.003250
      3.94262      5.32406      9.85774        -0.007529     -0.000301      0.005435
      3.92780      5.40801     16.73584        -0.010905     -0.000918     -0.001227
     -0.84641      4.02790      1.67115         0.001863      0.001492      0.000168
     -0.85290      4.04246      8.61544        -0.014367     -0.004805      0.001944
     -0.85631      4.04893     15.46076        -0.018102     -0.010081      0.002733
      5.62016      4.25036      5.13617         0.007556      0.008584     -0.001118
      5.57952      4.30972     12.03997         0.002421     -0.009014     -0.000775
      5.62033      4.24885     18.94368         0.007907      0.009658     -0.000601
      1.71101      5.52544      1.67115        -0.002236      0.000876      0.000183
      1.70165      5.51254      8.61545         0.011298     -0.010008      0.001939
      1.69776      5.50636     15.46076         0.017806     -0.010635      0.002742
      3.06116      2.74203      5.13617        -0.011265      0.002274     -0.001129
      3.03007      2.67714     12.03997         0.006522      0.006642     -0.000778
      3.06237      2.74293     18.94367        -0.012342      0.002035     -0.000605
     -0.86461      6.99147      1.67115         0.000357     -0.002372      0.000164
     -0.84876      6.98981      8.61545         0.003029      0.014814      0.001950
     -0.84146      6.98953     15.46075         0.000310      0.020755      0.002747
      5.64692      1.28002      5.13617         0.003658     -0.010900     -0.001122
      5.71865      1.28555     12.03997        -0.009024      0.002457     -0.000764
      5.64553      1.28063     18.94368         0.004416     -0.011761     -0.000600
      5.02728      1.03006      1.62956        -0.007797     -0.007347     -0.001799
      5.04721      1.02655      8.51282        -0.017635     -0.011045     -0.005240
      5.06035      1.02587     15.48221        -0.015478     -0.011157      0.002569
     -0.25046      7.24325      5.07744         0.002424      0.010323     -0.001185
     -0.06570      7.22567     12.01269         0.010967     -0.006448      0.005111
     -0.24799      7.24194     18.91178         0.003913      0.007711      0.000408
      6.14646      3.83872      1.62955         0.010283     -0.003090     -0.001793
      6.13954      3.85772      8.51281         0.018137     -0.009576     -0.005266
      6.13355      3.86945     15.48221         0.017419     -0.007821      0.002574
     -1.37154      4.43388      5.07744        -0.010189     -0.003046     -0.001189
     -1.44869      4.60269     12.01269         0.000164      0.012683      0.005110
     -1.37164      4.43668     18.91178        -0.008678     -0.000444      0.000403
      3.15450      3.40362      1.62956        -0.002465      0.010405     -0.001789
      3.14150      3.38813      8.51282        -0.000772      0.020657     -0.005262
      3.13434      3.37708     15.48221        -0.001942      0.018948      0.002572
      1.62198      4.86769      5.07744         0.007727     -0.007281     -0.001189
      1.51438      4.71647     12.01269        -0.011068     -0.006194      0.005105
      1.61961      4.86620     18.91178         0.004777     -0.007234      0.000432
      0.00000     -0.00000      1.89694         0.000001      0.000001     -0.004940
     -4.77608      8.27241     15.82260        -0.000003      0.000004     -0.003384
     -0.00000      0.00000      5.36918         0.000002     -0.000001     -0.019941
      0.00000     -0.00000      8.76009         0.000002     -0.000003     -0.017371
     -0.00000      0.00000     19.16013         0.000000     -0.000002      0.000214
      1.19580      2.07107      1.65163         0.003622     -0.004102     -0.000529
      1.19130      2.05664      8.50979         0.007824      0.012639     -0.016591
      1.19153      2.02576     15.52898         0.004903      0.001520      0.016699
      3.58186      6.20057      5.08843        -0.001903      0.003492     -0.004273
      3.48161      5.90704     12.03637         0.008267     -0.000543      0.001355
      3.57650      6.19651     18.95203        -0.000123      0.004316      0.004098
      7.16066      0.00005      1.65163         0.001738      0.005194     -0.000517
      7.17541      0.00337      8.50979        -0.014862      0.000466     -0.016585
      7.20203      0.01901     15.52898        -0.003770      0.003490      0.016697
      2.39137      0.00170      5.08843        -0.002072     -0.003390     -0.004268
      2.69570      0.06164     12.03637        -0.003652      0.007432      0.001343
      2.39757     -0.00091     18.95203        -0.003682     -0.002261      0.004089
     -3.58038      6.20129      1.65163        -0.005372     -0.001090     -0.000527
     -3.59062      6.21240      8.50979         0.007034     -0.013094     -0.016595
     -3.61748      6.22763     15.52898        -0.001142     -0.005006      0.016704
     -1.19716      2.07014      5.08843         0.003965     -0.000102     -0.004270
     -1.40124      2.30373     12.03637        -0.004600     -0.006867      0.001345
     -1.19799      2.07682     18.95203         0.003797     -0.002052      0.004096
     -0.00000      5.51494      6.81667        -0.000004      0.000001     -0.010115
      0.00000      5.51494     13.80292         0.000003      0.000009      0.014889
     -0.00000      5.51494     20.68002         0.000002     -0.000005     -0.006602
      4.77608      2.75746      6.78724        -0.000006     -0.000010      0.001207
      4.77608      2.75747     13.80005        -0.000001      0.000003     -0.003789
      4.77608      2.75747     20.65814        -0.000003     -0.000002      0.016225
      4.77608      2.75747      3.37848         0.000001      0.000000     -0.014034
      4.77608      2.75747     10.24424         0.000002     -0.000004     -0.003203
      4.77608      2.75747     17.25520        -0.000002     -0.000011     -0.002952
     -0.00000      5.51494      3.35542        -0.000000      0.000001      0.006510
      0.00000      5.51494     10.25225        -0.000007      0.000004     -0.011038
     -0.00000      5.51494     17.21839        -0.000008     -0.000003      0.010088
      3.67326      0.25031      1.66237         0.002251      0.025281      0.001141
      3.69318      0.24931      8.57385         0.023444      0.006451     -0.001128
      3.70536      0.24974     15.49091         0.017739      0.007963      0.000980
      1.10453      8.01975      5.11403        -0.004681     -0.000308      0.013427
      1.27795      8.04122     12.03231         0.005490     -0.009763      0.002773
      1.10640      8.02050     18.94235        -0.003109     -0.001356     -0.002640
      7.49876      3.05598      1.66236        -0.023032     -0.010684      0.001230
      7.48966      3.07373      8.57385        -0.017069      0.016847     -0.000943
      7.48319      3.08406     15.49091        -0.015809      0.011344      0.000920
     -2.72150      5.21909      5.11403         0.002724     -0.003827      0.013475
     -2.82679      5.35854     12.03231         0.005580      0.009638      0.002754
     -2.72309      5.22033     18.94235         0.002868     -0.002017     -0.002813
      3.15621      4.96612      1.66236         0.020828     -0.014561      0.001230
      3.14540      4.94937      8.57385        -0.006055     -0.023415     -0.001142
      3.13968      4.93860     15.49091        -0.001951     -0.019294      0.000921
      1.61696      3.30599      5.11403         0.002080      0.004250      0.013490
      1.54884      3.14507     12.03231        -0.011078     -0.000099      0.002736
      1.61668      3.30399     18.94235         0.000347      0.003423     -0.002658
     -0.00000      0.00000      6.34669        -0.000001     -0.000001      0.017165
      0.00000     -0.00000      9.73487         0.000000      0.000003      0.041499
     -0.00000      0.00000     20.13925        -0.000001      0.000001     -0.009785
     -4.77607      8.27241      2.87520         0.000000     -0.000001      0.002982
     -4.77607      8.27241     16.80219        -0.000001     -0.000001      0.008192
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000016      0.013007


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85066596 eV

  energy  without entropy=     -926.85066596  energy(sigma->0) =     -926.85066596
 
 d Force = 0.4656260E-04[ 0.170E-05, 0.914E-04]  d Energy = 0.4819884E-04-0.164E-05
 d Force =-0.2856016E+00[-0.286E+00,-0.285E+00]  d Ewald  =-0.2856021E+00 0.529E-06


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60875.66 KBytes
  max/ min on nodes  :       5699.24       4749.23

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    8.20: real time    8.24


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4122
 total energy-change (2. order) : 0.1250896E-03  (-0.2571621E-01)
 number of electron     855.9999986 magnetization 
 augmentation part      122.1697740 magnetization 

 Broyden mixing:
  rms(total) = 0.11025E-01    rms(broyden)= 0.10959E-01
  rms(prec ) = 0.11198E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48548.83565779
  -Hartree energ DENC   =    -17775.00909261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.17492101
  PAW double counting   =    101149.54046703  -101143.64292918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.00250377
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85054175 eV

  energy without entropy =     -926.85054175  energy(sigma->0) =     -926.85054175


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




----------------------------------------- Iteration   42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.5680871E-03  (-0.6464986E-03)
 number of electron     855.9999986 magnetization 
 augmentation part      122.1693342 magnetization 

 Broyden mixing:
  rms(total) = 0.44284E-02    rms(broyden)= 0.44078E-02
  rms(prec ) = 0.46638E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9401
  0.9401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48548.83565779
  -Hartree energ DENC   =    -17775.15567663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.18633997
  PAW double counting   =    101165.70286746  -101159.80537577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.86786063
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85110984 eV

  energy without entropy =     -926.85110984  energy(sigma->0) =     -926.85110984


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




----------------------------------------- Iteration   42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.25: real time    1.26

 eigenvalue-minimisations  :  4888
 total energy-change (2. order) : 0.5055785E-04  (-0.1972759E-04)
 number of electron     855.9999986 magnetization 
 augmentation part      122.1695840 magnetization 

 Broyden mixing:
  rms(total) = 0.28283E-02    rms(broyden)= 0.28258E-02
  rms(prec ) = 0.29886E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6182
  1.0444  2.1920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48548.83565779
  -Hartree energ DENC   =    -17775.16503272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.18668718
  PAW double counting   =    101168.68758494  -101162.79206444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.85683000
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85105928 eV

  energy without entropy =     -926.85105928  energy(sigma->0) =     -926.85105928


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




----------------------------------------- Iteration   42(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.12: real time    1.13

 eigenvalue-minimisations  :  4148
 total energy-change (2. order) : 0.6905742E-05  (-0.1445665E-04)
 number of electron     855.9999986 magnetization 
 augmentation part      122.1700589 magnetization 

 Broyden mixing:
  rms(total) = 0.96440E-03    rms(broyden)= 0.96290E-03
  rms(prec ) = 0.10206E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3333
  2.1033  0.9483  0.9483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48548.83565779
  -Hartree energ DENC   =    -17775.17697454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.18690714
  PAW double counting   =    101173.20057406  -101167.30909196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.84106284
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85105237 eV

  energy without entropy =     -926.85105237  energy(sigma->0) =     -926.85105237


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




----------------------------------------- Iteration   42(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.84: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.25: real time    1.26

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.3519424E-05  (-0.8478255E-06)
 number of electron     855.9999986 magnetization 
 augmentation part      122.1700267 magnetization 

 Broyden mixing:
  rms(total) = 0.46544E-03    rms(broyden)= 0.46527E-03
  rms(prec ) = 0.48792E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3968
  2.2034  0.8972  1.2434  1.2434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48548.83565779
  -Hartree energ DENC   =    -17775.18337533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.18756634
  PAW double counting   =    101173.69511553  -101167.80400589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.83494527
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85104885 eV

  energy without entropy =     -926.85104885  energy(sigma->0) =     -926.85104885


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




----------------------------------------- Iteration   42(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  4073
 total energy-change (2. order) : 0.1226435E-06  (-0.5589665E-06)
 number of electron     855.9999986 magnetization 
 augmentation part      122.1700267 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48548.83565779
  -Hartree energ DENC   =    -17775.18538347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.18793799
  PAW double counting   =    101174.59018796  -101168.69975735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.83262963
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85104873 eV

  energy without entropy =     -926.85104873  energy(sigma->0) =     -926.85104873


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




 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 -71.2734       2 -71.5759       3 -71.6671       4 -71.3843       5 -71.9150
       6 -71.2926       7 -71.2734       8 -71.5759       9 -71.6671      10 -71.3843
      11 -71.9150      12 -71.2926      13 -71.2734      14 -71.5759      15 -71.6671
      16 -71.3843      17 -71.9150      18 -71.2926      19 -71.3396      20 -71.9423
      21 -71.3712      22 -71.2502      23 -71.6665      24 -71.5136      25 -71.3396
      26 -71.9423      27 -71.3712      28 -71.2501      29 -71.6665      30 -71.5136
      31 -71.3396      32 -71.9423      33 -71.3712      34 -71.2501      35 -71.6665
      36 -71.5136      37 -71.4924      38 -71.8493      39 -71.8235      40 -71.5954
      41 -72.1828      42 -71.5734      43 -71.4924      44 -71.8493      45 -71.8235
      46 -71.5954      47 -72.1827      48 -71.5734      49 -71.4924      50 -71.8493
      51 -71.8235      52 -71.5954      53 -72.1828      54 -71.5734      55 -71.4667
      56 -71.8094      57 -71.7743      58 -71.5611      59 -72.2954      60 -71.5403
      61 -71.4667      62 -71.8095      63 -71.7743      64 -71.5611      65 -72.2954
      66 -71.5403      67 -71.4667      68 -71.8095      69 -71.7743      70 -71.5611
      71 -72.2954      72 -71.5403      73 -70.9440      74 -71.1694      75 -71.0450
      76 -71.4201      77 -71.0147      78 -44.3501      79 -44.6754      80 -44.6024
      81 -44.4581      82 -45.3073      83 -44.4240      84 -44.3501      85 -44.6754
      86 -44.6024      87 -44.4581      88 -45.3073      89 -44.4239      90 -44.3501
      91 -44.6754      92 -44.6024      93 -44.4581      94 -45.3073      95 -44.4239
      96 -44.8883      97 -45.2160      98 -44.6913      99 -44.7606     100 -45.1273
     101 -44.6195     102 -44.7181     103 -45.2027     104 -44.8276     105 -44.6076
     106 -45.1499     107 -44.7732     108 -86.3066     109 -86.6555     110 -86.6224
     111 -86.4063     112 -87.0159     113 -86.3809     114 -86.3066     115 -86.6555
     116 -86.6224     117 -86.4063     118 -87.0159     119 -86.3809     120 -86.3066
     121 -86.6555     122 -86.6224     123 -86.4063     124 -87.0159     125 -86.3809
     126 -35.7820     127 -36.2699     128 -35.7215     129 -35.6717     130 -35.8160
 
 
 
 E-fermi :   2.2633     XC(G=0):  -9.9336     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4400      2.00000
      2     -36.4392      2.00000
      3     -36.4392      2.00000
      4     -36.3355      2.00000
      5     -36.3102      2.00000
      6     -36.2754      2.00000
      7     -36.2418      2.00000
      8     -35.9958      2.00000
      9     -35.9418      2.00000
     10     -35.8910      2.00000
     11     -35.8859      2.00000
     12     -35.8268      2.00000
     13     -35.8043      2.00000
     14     -35.8025      2.00000
     15     -35.8012      2.00000
     16     -35.8012      2.00000
     17     -35.7376      2.00000
     18     -35.7320      2.00000
     19     -35.7285      2.00000
     20     -35.7285      2.00000
     21     -35.7276      2.00000
     22     -35.5833      2.00000
     23     -35.5806      2.00000
     24     -35.5806      2.00000
     25     -35.5503      2.00000
     26     -35.5476      2.00000
     27     -35.5476      2.00000
     28     -35.4761      2.00000
     29     -35.4734      2.00000
     30     -35.4734      2.00000
     31     -18.6765      2.00000
     32     -18.6765      2.00000
     33     -18.6617      2.00000
     34     -18.4134      2.00000
     35     -18.3632      2.00000
     36     -18.3632      2.00000
     37     -18.3617      2.00000
     38     -18.2933      2.00000
     39     -18.2933      2.00000
     40     -18.1356      2.00000
     41     -18.1098      2.00000
     42     -18.0804      2.00000
     43     -18.0804      2.00000
     44     -18.0508      2.00000
     45     -18.0508      2.00000
     46     -18.0032      2.00000
     47     -17.9219      2.00000
     48     -17.9219      2.00000
     49     -17.8032      2.00000
     50     -17.7432      2.00000
     51     -17.7360      2.00000
     52     -17.7360      2.00000
     53     -17.6014      2.00000
     54     -17.5776      2.00000
     55     -17.5413      2.00000
     56     -17.5339      2.00000
     57     -17.5339      2.00000
     58     -17.4894      2.00000
     59     -17.4894      2.00000
     60     -17.4371      2.00000
     61     -17.4371      2.00000
     62     -17.3952      2.00000
     63     -17.3952      2.00000
     64     -17.3413      2.00000
     65     -17.2892      2.00000
     66     -17.2889      2.00000
     67     -17.2889      2.00000
     68     -17.2490      2.00000
     69     -17.2490      2.00000
     70     -17.2456      2.00000
     71     -17.2346      2.00000
     72     -17.1981      2.00000
     73     -17.1502      2.00000
     74     -17.1219      2.00000
     75     -17.1150      2.00000
     76     -17.1150      2.00000
     77     -17.0906      2.00000
     78     -17.0906      2.00000
     79     -17.0906      2.00000
     80     -17.0478      2.00000
     81     -17.0478      2.00000
     82     -17.0469      2.00000
     83     -17.0174      2.00000
     84     -17.0174      2.00000
     85     -17.0002      2.00000
     86     -17.0002      2.00000
     87     -16.9908      2.00000
     88     -16.9840      2.00000
     89     -16.9840      2.00000
     90     -16.9506      2.00000
     91     -16.9366      2.00000
     92     -16.9366      2.00000
     93     -16.9289      2.00000
     94     -16.9184      2.00000
     95     -16.9009      2.00000
     96     -16.9009      2.00000
     97     -16.8852      2.00000
     98     -16.8852      2.00000
     99     -16.8713      2.00000
    100     -16.8650      2.00000
    101     -16.8591      2.00000
    102     -16.8591      2.00000
    103     -16.8254      2.00000
    104     -16.8254      2.00000
    105     -16.8086      2.00000
    106     -16.8086      2.00000
    107     -16.8064      2.00000
    108     -16.7897      2.00000
    109     -16.7741      2.00000
    110     -16.7659      2.00000
    111     -16.7659      2.00000
    112     -16.7350      2.00000
    113     -16.7287      2.00000
    114     -16.7287      2.00000
    115     -16.7228      2.00000
    116     -16.7133      2.00000
    117     -16.7133      2.00000
    118     -16.7029      2.00000
    119     -16.7029      2.00000
    120     -16.6793      2.00000
    121     -16.6793      2.00000
    122     -16.6421      2.00000
    123     -16.6421      2.00000
    124     -16.6187      2.00000
    125     -16.6129      2.00000
    126     -16.6001      2.00000
    127     -16.6001      2.00000
    128     -16.5857      2.00000
    129     -16.5857      2.00000
    130     -16.5841      2.00000
    131     -16.5073      2.00000
    132     -16.5073      2.00000
    133     -16.4871      2.00000
    134     -16.4683      2.00000
    135     -16.4683      2.00000
    136     -16.4416      2.00000
    137     -16.3860      2.00000
    138     -16.3860      2.00000
    139     -15.8276      2.00000
    140     -15.8276      2.00000
    141     -15.8050      2.00000
    142     -15.7122      2.00000
    143     -15.7122      2.00000
    144     -15.6858      2.00000
    145     -15.5096      2.00000
    146     -15.5096      2.00000
    147     -15.5071      2.00000
    148     -15.4606      2.00000
    149     -15.4389      2.00000
    150     -15.4389      2.00000
    151     -15.4209      2.00000
    152     -15.4154      2.00000
    153     -15.4154      2.00000
    154     -15.3390      2.00000
    155     -15.3284      2.00000
    156     -15.3284      2.00000
    157     -15.2811      2.00000
    158     -15.2672      2.00000
    159     -15.2672      2.00000
    160     -15.2354      2.00000
    161     -15.2339      2.00000
    162     -15.2339      2.00000
    163     -15.2306      2.00000
    164     -15.2012      2.00000
    165     -15.2012      2.00000
    166     -15.1846      2.00000
    167     -15.1811      2.00000
    168     -15.1811      2.00000
    169     -15.1370      2.00000
    170     -15.1370      2.00000
    171     -15.1165      2.00000
    172     -15.1015      2.00000
    173     -15.1015      2.00000
    174     -15.0754      2.00000
    175     -15.0189      2.00000
    176     -15.0138      2.00000
    177     -15.0138      2.00000
    178     -14.9920      2.00000
    179     -14.9920      2.00000
    180     -14.9856      2.00000
    181     -14.9711      2.00000
    182     -14.9711      2.00000
    183     -14.9700      2.00000
    184     -14.9334      2.00000
    185     -14.9032      2.00000
    186     -14.8919      2.00000
    187     -14.8919      2.00000
    188     -14.8744      2.00000
    189     -14.8744      2.00000
    190     -14.8608      2.00000
    191     -14.7979      2.00000
    192     -14.7979      2.00000
    193     -14.7857      2.00000
    194     -14.7158      2.00000
    195     -14.6189      2.00000
    196     -14.5782      2.00000
    197     -14.4931      2.00000
    198      -5.6055      2.00000
    199      -5.3451      2.00000
    200      -5.3451      2.00000
    201      -5.2109      2.00000
    202      -5.1673      2.00000
    203      -5.0136      2.00000
    204      -5.0136      2.00000
    205      -4.9868      2.00000
    206      -4.9631      2.00000
    207      -4.9631      2.00000
    208      -4.8572      2.00000
    209      -4.7742      2.00000
    210      -4.7742      2.00000
    211      -4.7139      2.00000
    212      -4.7139      2.00000
    213      -4.6842      2.00000
    214      -4.6278      2.00000
    215      -4.6278      2.00000
    216      -3.4066      2.00000
    217      -3.4066      2.00000
    218      -3.3990      2.00000
    219      -3.2922      2.00000
    220      -3.1358      2.00000
    221      -3.1358      2.00000
    222      -3.1333      2.00000
    223      -3.1163      2.00000
    224      -3.1163      2.00000
    225      -3.0851      2.00000
    226      -3.0239      2.00000
    227      -2.9891      2.00000
    228      -2.9891      2.00000
    229      -2.9829      2.00000
    230      -2.9752      2.00000
    231      -2.9752      2.00000
    232      -2.8852      2.00000
    233      -2.8738      2.00000
    234      -2.8738      2.00000
    235      -2.8555      2.00000
    236      -2.8319      2.00000
    237      -2.8319      2.00000
    238      -2.7917      2.00000
    239      -2.7917      2.00000
    240      -2.7761      2.00000
    241      -2.7604      2.00000
    242      -2.7006      2.00000
    243      -2.7006      2.00000
    244      -2.6964      2.00000
    245      -2.6842      2.00000
    246      -2.6622      2.00000
    247      -2.6622      2.00000
    248      -2.6537      2.00000
    249      -2.6015      2.00000
    250      -2.6015      2.00000
    251      -2.5831      2.00000
    252      -2.5701      2.00000
    253      -2.5701      2.00000
    254      -2.5157      2.00000
    255      -2.5094      2.00000
    256      -2.4813      2.00000
    257      -2.4813      2.00000
    258      -2.4291      2.00000
    259      -2.3952      2.00000
    260      -2.3952      2.00000
    261      -2.3825      2.00000
    262      -2.3825      2.00000
    263      -2.3747      2.00000
    264      -2.3423      2.00000
    265      -2.3303      2.00000
    266      -2.3303      2.00000
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    268      -2.2307      2.00000
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    438       8.3238      0.00000
    439       8.3876      0.00000
    440       8.4077      0.00000
    441       8.4954      0.00000
    442       8.5078      0.00000
    443       8.5217      0.00000
    444       8.5696      0.00000
    445       8.6108      0.00000
    446       8.6203      0.00000
    447       8.6444      0.00000
    448       8.6533      0.00000
    449       8.6803      0.00000
    450       8.6951      0.00000
    451       8.7334      0.00000
    452       8.7903      0.00000
    453       8.7979      0.00000
    454       8.8194      0.00000
    455       8.8427      0.00000
    456       8.8597      0.00000
    457       8.8760      0.00000
    458       8.8957      0.00000
    459       8.9076      0.00000
    460       8.9298      0.00000
    461       8.9433      0.00000
    462       8.9550      0.00000
    463       8.9893      0.00000
    464       9.0132      0.00000
    465       9.0260      0.00000
    466       9.0432      0.00000
    467       9.0671      0.00000
    468       9.0954      0.00000
    469       9.1096      0.00000
    470       9.1186      0.00000
    471       9.1352      0.00000
    472       9.1530      0.00000
    473       9.1703      0.00000
    474       9.1809      0.00000
    475       9.2034      0.00000
    476       9.2244      0.00000
    477       9.2272      0.00000
    478       9.2382      0.00000
    479       9.2583      0.00000
    480       9.2871      0.00000
    481       9.2940      0.00000
    482       9.3071      0.00000
    483       9.3153      0.00000
    484       9.3287      0.00000
    485       9.3550      0.00000
    486       9.3606      0.00000
    487       9.3732      0.00000
    488       9.3845      0.00000
    489       9.4089      0.00000
    490       9.4182      0.00000
    491       9.4359      0.00000
    492       9.4448      0.00000
    493       9.4717      0.00000
    494       9.4932      0.00000
    495       9.5028      0.00000
    496       9.5139      0.00000
    497       9.5188      0.00000
    498       9.5348      0.00000
    499       9.5391      0.00000
    500       9.5630      0.00000
    501       9.5671      0.00000
    502       9.5774      0.00000
    503       9.5907      0.00000
    504       9.6102      0.00000
    505       9.6212      0.00000
    506       9.6294      0.00000
    507       9.6501      0.00000
    508       9.6566      0.00000
    509       9.6632      0.00000
    510       9.6871      0.00000
    511       9.6893      0.00000
    512       9.7110      0.00000
    513       9.7191      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4397      2.00000
      2     -36.4395      2.00000
      3     -36.4393      2.00000
      4     -36.3355      2.00000
      5     -36.3102      2.00000
      6     -36.2754      2.00000
      7     -36.2418      2.00000
      8     -35.9958      2.00000
      9     -35.9418      2.00000
     10     -35.8910      2.00000
     11     -35.8859      2.00000
     12     -35.8268      2.00000
     13     -35.8043      2.00000
     14     -35.8025      2.00000
     15     -35.8012      2.00000
     16     -35.8012      2.00000
     17     -35.7376      2.00000
     18     -35.7320      2.00000
     19     -35.7285      2.00000
     20     -35.7285      2.00000
     21     -35.7276      2.00000
     22     -35.5834      2.00000
     23     -35.5806      2.00000
     24     -35.5806      2.00000
     25     -35.5504      2.00000
     26     -35.5476      2.00000
     27     -35.5476      2.00000
     28     -35.4761      2.00000
     29     -35.4733      2.00000
     30     -35.4733      2.00000
     31     -18.7350      2.00000
     32     -18.6618      2.00000
     33     -18.6019      2.00000
     34     -18.4328      2.00000
     35     -18.3875      2.00000
     36     -18.3699      2.00000
     37     -18.3314      2.00000
     38     -18.3067      2.00000
     39     -18.2677      2.00000
     40     -18.1587      2.00000
     41     -18.1327      2.00000
     42     -18.0847      2.00000
     43     -18.0704      2.00000
     44     -18.0486      2.00000
     45     -18.0369      2.00000
     46     -18.0147      2.00000
     47     -17.9501      2.00000
     48     -17.8896      2.00000
     49     -17.8036      2.00000
     50     -17.7870      2.00000
     51     -17.7221      2.00000
     52     -17.6235      2.00000
     53     -17.5854      2.00000
     54     -17.5781      2.00000
     55     -17.5746      2.00000
     56     -17.5325      2.00000
     57     -17.5120      2.00000
     58     -17.4732      2.00000
     59     -17.4627      2.00000
     60     -17.4519      2.00000
     61     -17.4473      2.00000
     62     -17.4439      2.00000
     63     -17.3975      2.00000
     64     -17.3111      2.00000
     65     -17.2986      2.00000
     66     -17.2900      2.00000
     67     -17.2775      2.00000
     68     -17.2641      2.00000
     69     -17.2536      2.00000
     70     -17.2263      2.00000
     71     -17.2178      2.00000
     72     -17.1952      2.00000
     73     -17.1791      2.00000
     74     -17.1509      2.00000
     75     -17.1408      2.00000
     76     -17.1117      2.00000
     77     -17.0835      2.00000
     78     -17.0770      2.00000
     79     -17.0728      2.00000
     80     -17.0590      2.00000
     81     -17.0464      2.00000
     82     -17.0383      2.00000
     83     -17.0265      2.00000
     84     -17.0172      2.00000
     85     -17.0154      2.00000
     86     -16.9996      2.00000
     87     -16.9962      2.00000
     88     -16.9901      2.00000
     89     -16.9691      2.00000
     90     -16.9622      2.00000
     91     -16.9563      2.00000
     92     -16.9408      2.00000
     93     -16.9328      2.00000
     94     -16.9280      2.00000
     95     -16.9071      2.00000
     96     -16.8967      2.00000
     97     -16.8846      2.00000
     98     -16.8823      2.00000
     99     -16.8659      2.00000
    100     -16.8581      2.00000
    101     -16.8514      2.00000
    102     -16.8378      2.00000
    103     -16.8358      2.00000
    104     -16.8244      2.00000
    105     -16.8153      2.00000
    106     -16.8040      2.00000
    107     -16.8018      2.00000
    108     -16.7906      2.00000
    109     -16.7804      2.00000
    110     -16.7771      2.00000
    111     -16.7641      2.00000
    112     -16.7530      2.00000
    113     -16.7425      2.00000
    114     -16.7381      2.00000
    115     -16.7300      2.00000
    116     -16.7207      2.00000
    117     -16.7114      2.00000
    118     -16.6946      2.00000
    119     -16.6808      2.00000
    120     -16.6682      2.00000
    121     -16.6594      2.00000
    122     -16.6407      2.00000
    123     -16.6314      2.00000
    124     -16.6260      2.00000
    125     -16.6158      2.00000
    126     -16.6106      2.00000
    127     -16.5960      2.00000
    128     -16.5874      2.00000
    129     -16.5862      2.00000
    130     -16.5726      2.00000
    131     -16.5303      2.00000
    132     -16.5096      2.00000
    133     -16.4807      2.00000
    134     -16.4727      2.00000
    135     -16.4442      2.00000
    136     -16.4377      2.00000
    137     -16.4074      2.00000
    138     -16.3794      2.00000
    139     -15.8428      2.00000
    140     -15.8247      2.00000
    141     -15.7730      2.00000
    142     -15.7205      2.00000
    143     -15.6912      2.00000
    144     -15.6680      2.00000
    145     -15.5459      2.00000
    146     -15.5233      2.00000
    147     -15.5110      2.00000
    148     -15.4681      2.00000
    149     -15.4428      2.00000
    150     -15.4344      2.00000
    151     -15.4184      2.00000
    152     -15.4075      2.00000
    153     -15.3898      2.00000
    154     -15.3598      2.00000
    155     -15.3530      2.00000
    156     -15.3258      2.00000
    157     -15.2919      2.00000
    158     -15.2642      2.00000
    159     -15.2585      2.00000
    160     -15.2488      2.00000
    161     -15.2396      2.00000
    162     -15.2370      2.00000
    163     -15.2270      2.00000
    164     -15.2180      2.00000
    165     -15.2070      2.00000
    166     -15.2033      2.00000
    167     -15.1832      2.00000
    168     -15.1500      2.00000
    169     -15.1449      2.00000
    170     -15.1255      2.00000
    171     -15.1150      2.00000
    172     -15.0938      2.00000
    173     -15.0850      2.00000
    174     -15.0731      2.00000
    175     -15.0479      2.00000
    176     -15.0372      2.00000
    177     -15.0269      2.00000
    178     -15.0174      2.00000
    179     -15.0017      2.00000
    180     -14.9790      2.00000
    181     -14.9615      2.00000
    182     -14.9539      2.00000
    183     -14.9327      2.00000
    184     -14.9258      2.00000
    185     -14.9145      2.00000
    186     -14.8956      2.00000
    187     -14.8935      2.00000
    188     -14.8806      2.00000
    189     -14.8639      2.00000
    190     -14.8309      2.00000
    191     -14.8073      2.00000
    192     -14.7964      2.00000
    193     -14.7703      2.00000
    194     -14.7036      2.00000
    195     -14.6081      2.00000
    196     -14.5685      2.00000
    197     -14.4963      2.00000
    198      -5.5046      2.00000
    199      -5.4150      2.00000
    200      -5.3591      2.00000
    201      -5.1456      2.00000
    202      -5.1205      2.00000
    203      -5.0372      2.00000
    204      -5.0181      2.00000
    205      -5.0060      2.00000
    206      -4.9777      2.00000
    207      -4.9234      2.00000
    208      -4.8405      2.00000
    209      -4.8304      2.00000
    210      -4.7889      2.00000
    211      -4.7411      2.00000
    212      -4.7149      2.00000
    213      -4.7028      2.00000
    214      -4.6412      2.00000
    215      -4.5747      2.00000
    216      -3.6468      2.00000
    217      -3.4632      2.00000
    218      -3.3676      2.00000
    219      -3.3070      2.00000
    220      -3.1977      2.00000
    221      -3.1836      2.00000
    222      -3.1701      2.00000
    223      -3.1411      2.00000
    224      -3.1286      2.00000
    225      -3.0729      2.00000
    226      -3.0491      2.00000
    227      -3.0294      2.00000
    228      -3.0221      2.00000
    229      -3.0033      2.00000
    230      -2.9853      2.00000
    231      -2.9651      2.00000
    232      -2.9531      2.00000
    233      -2.9217      2.00000
    234      -2.8926      2.00000
    235      -2.8445      2.00000
    236      -2.8244      2.00000
    237      -2.8071      2.00000
    238      -2.7849      2.00000
    239      -2.7790      2.00000
    240      -2.7661      2.00000
    241      -2.7506      2.00000
    242      -2.7326      2.00000
    243      -2.7298      2.00000
    244      -2.7179      2.00000
    245      -2.6892      2.00000
    246      -2.6625      2.00000
    247      -2.6348      2.00000
    248      -2.6333      2.00000
    249      -2.6251      2.00000
    250      -2.6053      2.00000
    251      -2.5922      2.00000
    252      -2.5530      2.00000
    253      -2.5355      2.00000
    254      -2.5218      2.00000
    255      -2.4835      2.00000
    256      -2.4622      2.00000
    257      -2.4398      2.00000
    258      -2.4280      2.00000
    259      -2.4127      2.00000
    260      -2.3784      2.00000
    261      -2.3740      2.00000
    262      -2.3668      2.00000
    263      -2.3206      2.00000
    264      -2.3043      2.00000
    265      -2.2591      2.00000
    266      -2.2441      2.00000
    267      -2.2274      2.00000
    268      -2.2156      2.00000
    269      -2.1808      2.00000
    270      -2.1565      2.00000
    271      -2.1209      2.00000
    272      -2.0648      2.00000
    273      -1.9462      2.00000
    274      -1.6511      2.00000
    275      -1.3313      2.00000
    276      -1.2664      2.00000
    277      -1.1875      2.00000
    278      -1.1328      2.00000
    279      -1.1273      2.00000
    280      -1.0583      2.00000
    281      -1.0069      2.00000
    282      -0.9582      2.00000
    283      -0.9116      2.00000
    284      -0.8983      2.00000
    285      -0.8459      2.00000
    286      -0.8370      2.00000
    287      -0.8135      2.00000
    288      -0.8065      2.00000
    289      -0.8047      2.00000
    290      -0.7787      2.00000
    291      -0.7652      2.00000
    292      -0.7348      2.00000
    293      -0.7240      2.00000
    294      -0.7061      2.00000
    295      -0.6893      2.00000
    296      -0.6749      2.00000
    297      -0.6553      2.00000
    298      -0.6286      2.00000
    299      -0.6027      2.00000
    300      -0.5903      2.00000
    301      -0.5820      2.00000
    302      -0.5465      2.00000
    303      -0.5395      2.00000
    304      -0.5233      2.00000
    305      -0.5000      2.00000
    306      -0.4790      2.00000
    307      -0.4390      2.00000
    308      -0.4297      2.00000
    309      -0.4226      2.00000
    310      -0.4160      2.00000
    311      -0.3903      2.00000
    312      -0.3770      2.00000
    313      -0.3651      2.00000
    314      -0.3524      2.00000
    315      -0.3429      2.00000
    316      -0.3286      2.00000
    317      -0.3142      2.00000
    318      -0.2996      2.00000
    319      -0.2893      2.00000
    320      -0.2771      2.00000
    321      -0.2626      2.00000
    322      -0.2489      2.00000
    323      -0.2375      2.00000
    324      -0.2216      2.00000
    325      -0.2039      2.00000
    326      -0.1917      2.00000
    327      -0.1763      2.00000
    328      -0.1667      2.00000
    329      -0.1634      2.00000
    330      -0.1279      2.00000
    331      -0.0991      2.00000
    332      -0.0599      2.00000
    333      -0.0413      2.00000
    334      -0.0371      2.00000
    335      -0.0302      2.00000
    336      -0.0102      2.00000
    337       0.0167      2.00000
    338       0.0262      2.00000
    339       0.0389      2.00000
    340       0.0726      2.00000
    341       0.1025      2.00000
    342       0.1236      2.00000
    343       0.1548      2.00000
    344       0.1658      2.00000
    345       0.1853      2.00000
    346       0.1968      2.00000
    347       0.2161      2.00000
    348       0.2303      2.00000
    349       0.2700      2.00000
    350       0.2969      2.00000
    351       0.3037      2.00000
    352       0.3414      2.00000
    353       0.3664      2.00000
    354       0.3836      2.00000
    355       0.4120      2.00000
    356       0.4371      2.00000
    357       0.4517      2.00000
    358       0.4852      2.00000
    359       0.5093      2.00000
    360       0.5179      2.00000
    361       0.6055      2.00000
    362       0.6095      2.00000
    363       0.6425      2.00000
    364       0.6645      2.00000
    365       0.6796      2.00000
    366       0.7262      2.00000
    367       0.7688      2.00000
    368       0.8326      2.00000
    369       0.8514      2.00000
    370       0.8691      2.00000
    371       0.8843      2.00000
    372       0.9390      2.00000
    373       0.9468      2.00000
    374       0.9589      2.00000
    375       1.0037      2.00000
    376       1.0427      2.00000
    377       1.0564      2.00000
    378       1.0664      2.00000
    379       1.0787      2.00000
    380       1.1225      2.00000
    381       1.1349      2.00000
    382       1.1494      2.00000
    383       1.1848      2.00000
    384       1.1902      2.00000
    385       1.2067      2.00000
    386       1.2185      2.00000
    387       1.2266      2.00000
    388       1.2365      2.00000
    389       1.2469      2.00000
    390       1.2779      2.00000
    391       1.2830      2.00000
    392       1.3019      2.00000
    393       1.3242      2.00000
    394       1.3439      2.00000
    395       1.3518      2.00000
    396       1.3562      2.00000
    397       1.3724      2.00000
    398       1.3892      2.00000
    399       1.4004      2.00000
    400       1.4210      2.00000
    401       1.4304      2.00000
    402       1.4372      2.00000
    403       1.4589      2.00000
    404       1.4677      2.00000
    405       1.4751      2.00000
    406       1.4912      2.00000
    407       1.5172      2.00000
    408       1.5332      2.00000
    409       1.5553      2.00000
    410       1.5696      2.00000
    411       1.5785      2.00000
    412       1.5834      2.00000
    413       1.6034      2.00000
    414       1.6241      2.00000
    415       1.6516      2.00000
    416       1.6711      2.00000
    417       1.6816      2.00000
    418       1.7023      2.00000
    419       1.7229      2.00000
    420       1.7428      2.00000
    421       1.7592      2.00000
    422       1.7791      2.00000
    423       1.7971      2.00000
    424       1.8400      2.00000
    425       1.8937      2.00000
    426       1.9245      2.00000
    427       1.9541      2.00000
    428       2.0055      2.00000
    429       6.2870      0.00000
    430       7.7103      0.00000
    431       7.8623      0.00000
    432       7.9011      0.00000
    433       7.9170      0.00000
    434       8.0520      0.00000
    435       8.1552      0.00000
    436       8.2377      0.00000
    437       8.2759      0.00000
    438       8.3238      0.00000
    439       8.3876      0.00000
    440       8.4077      0.00000
    441       8.4953      0.00000
    442       8.5077      0.00000
    443       8.5217      0.00000
    444       8.5696      0.00000
    445       8.6108      0.00000
    446       8.6203      0.00000
    447       8.6444      0.00000
    448       8.6533      0.00000
    449       8.6803      0.00000
    450       8.6951      0.00000
    451       8.7334      0.00000
    452       8.7903      0.00000
    453       8.7979      0.00000
    454       8.8194      0.00000
    455       8.8427      0.00000
    456       8.8597      0.00000
    457       8.8760      0.00000
    458       8.8957      0.00000
    459       8.9076      0.00000
    460       8.9298      0.00000
    461       8.9433      0.00000
    462       8.9550      0.00000
    463       8.9893      0.00000
    464       9.0132      0.00000
    465       9.0260      0.00000
    466       9.0432      0.00000
    467       9.0671      0.00000
    468       9.0954      0.00000
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    470       9.1186      0.00000
    471       9.1352      0.00000
    472       9.1530      0.00000
    473       9.1703      0.00000
    474       9.1809      0.00000
    475       9.2034      0.00000
    476       9.2244      0.00000
    477       9.2272      0.00000
    478       9.2382      0.00000
    479       9.2583      0.00000
    480       9.2871      0.00000
    481       9.2940      0.00000
    482       9.3071      0.00000
    483       9.3153      0.00000
    484       9.3287      0.00000
    485       9.3550      0.00000
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    488       9.3845      0.00000
    489       9.4089      0.00000
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    492       9.4448      0.00000
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    496       9.5139      0.00000
    497       9.5188      0.00000
    498       9.5348      0.00000
    499       9.5391      0.00000
    500       9.5630      0.00000
    501       9.5671      0.00000
    502       9.5774      0.00000
    503       9.5907      0.00000
    504       9.6102      0.00000
    505       9.6212      0.00000
    506       9.6294      0.00000
    507       9.6501      0.00000
    508       9.6566      0.00000
    509       9.6632      0.00000
    510       9.6871      0.00000
    511       9.6893      0.00000
    512       9.7110      0.00000
    513       9.7191      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
 12.340 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.319  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.518   0.026   0.020  10.240  -0.035  -0.027
 -0.065   0.083   0.026  -8.597  -0.053  -0.035  10.345   0.071
 -0.043   0.054   0.020  -0.053  -8.549  -0.027   0.071  10.281
 -0.029   0.037  10.240  -0.035  -0.027 -12.159   0.047   0.036
  0.082  -0.105  -0.035  10.345   0.071   0.047 -12.299  -0.095
  0.054  -0.069  -0.027   0.071  10.281   0.036  -0.095 -12.213
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.153  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.248   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16636.21682-16636.22804-15276.84842    -0.00129     0.00029     0.00027
  Hartree  5683.65245  5683.64436  6407.87799    -0.00016    -0.00006     0.00010
  E(xc)   -4017.11590 -4017.11606 -4012.23295    -0.00012    -0.00000     0.00000
  Local   -2177.66765 -2177.65093 -4200.94196    -0.00122    -0.00022    -0.00027
  n-local -2152.73817 -2152.73755 -2169.20419     0.00137     0.00009    -0.00005
  augment  1156.31466  1156.31675  1158.75314     0.00088     0.00001    -0.00001
  Kinetic 14973.50088 14973.49972 14923.33278    -0.00055     0.00012    -0.00012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.29074   -50.29195   -49.28382    -0.00110     0.00023    -0.00007
  in kB     -49.17796   -49.17914   -48.19332    -0.00108     0.00022    -0.00007
  external pressure =      -48.85 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.431E+01 0.107E+03   -.111E+03 0.515E+01 -.134E+03   0.175E+02 -.947E+01 0.267E+02   0.155E-03 0.625E-04 -.394E-03
   0.972E+02 0.104E+02 0.717E+02   -.116E+03 -.184E+01 -.992E+02   0.184E+02 -.859E+01 0.275E+02   -.119E-03 -.229E-03 0.315E-03
   0.131E+03 0.156E+02 0.128E+03   -.148E+03 -.523E+01 -.154E+03   0.171E+02 -.104E+02 0.256E+02   0.163E-04 -.308E-04 -.223E-03
   -.866E+02 0.251E+01 -.125E+03   0.103E+03 -.136E+02 0.152E+03   -.159E+02 0.110E+02 -.267E+02   0.881E-05 0.764E-04 0.712E-03
   -.152E+03 -.108E+02 -.744E+02   0.170E+03 0.106E+01 0.102E+03   -.180E+02 0.973E+01 -.278E+02   0.144E-03 0.982E-04 -.337E-03
   -.876E+02 -.177E+01 -.897E+02   0.104E+03 -.874E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   -.589E-04 0.172E-03 -.681E-03
   -.506E+02 0.791E+02 0.107E+03   0.512E+02 -.989E+02 -.134E+03   -.540E+00 0.199E+02 0.267E+02   -.131E-03 0.103E-03 -.392E-03
   -.576E+02 0.789E+02 0.717E+02   0.594E+02 -.992E+02 -.992E+02   -.179E+01 0.203E+02 0.275E+02   0.257E-03 0.103E-04 0.315E-03
   -.789E+02 0.105E+03 0.128E+03   0.785E+02 -.125E+03 -.154E+03   0.443E+00 0.200E+02 0.256E+02   0.187E-04 0.288E-04 -.225E-03
   0.411E+02 -.763E+02 -.125E+03   -.395E+02 0.956E+02 0.152E+03   -.162E+01 -.193E+02 -.267E+02   -.693E-04 -.319E-04 0.710E-03
   0.853E+02 -.126E+03 -.744E+02   -.859E+02 0.147E+03 0.102E+03   0.554E+00 -.204E+02 -.278E+02   -.156E-03 0.763E-04 -.336E-03
   0.453E+02 -.750E+02 -.897E+02   -.445E+02 0.946E+02 0.117E+03   -.818E+00 -.196E+02 -.276E+02   -.120E-03 -.137E-03 -.681E-03
   -.432E+02 -.834E+02 0.107E+03   0.601E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   -.237E-04 -.165E-03 -.392E-03
   -.396E+02 -.893E+02 0.717E+02   0.562E+02 0.101E+03 -.992E+02   -.167E+02 -.117E+02 0.275E+02   -.137E-03 0.217E-03 0.314E-03
   -.519E+02 -.121E+03 0.128E+03   0.694E+02 0.131E+03 -.154E+03   -.176E+02 -.964E+01 0.256E+02   -.344E-04 0.108E-05 -.225E-03
   0.455E+02 0.738E+02 -.125E+03   -.630E+02 -.820E+02 0.152E+03   0.175E+02 0.824E+01 -.267E+02   0.602E-04 -.447E-04 0.712E-03
   0.666E+02 0.137E+03 -.744E+02   -.840E+02 -.148E+03 0.102E+03   0.174E+02 0.107E+02 -.278E+02   0.110E-04 -.173E-03 -.335E-03
   0.423E+02 0.768E+02 -.897E+02   -.597E+02 -.859E+02 0.117E+03   0.174E+02 0.909E+01 -.276E+02   0.179E-03 -.359E-04 -.681E-03
   -.939E+02 -.579E+01 0.898E+02   0.112E+03 -.341E+01 -.117E+03   -.178E+02 0.920E+01 0.272E+02   -.199E-03 0.132E-03 0.927E-03
   -.147E+03 -.104E+02 0.641E+02   0.166E+03 0.155E+01 -.914E+02   -.186E+02 0.888E+01 0.274E+02   -.966E-05 -.891E-04 -.184E-03
   -.923E+02 -.124E+01 0.129E+03   0.109E+03 -.849E+01 -.155E+03   -.171E+02 0.973E+01 0.264E+02   0.125E-03 0.146E-03 -.547E-03
   0.876E+02 0.247E+00 -.107E+03   -.104E+03 0.105E+02 0.134E+03   0.163E+02 -.107E+02 -.271E+02   0.151E-03 0.946E-04 0.689E-03
   0.116E+03 0.912E+01 -.129E+03   -.132E+03 0.229E+01 0.155E+03   0.161E+02 -.114E+02 -.262E+02   0.826E-04 0.231E-04 -.201E-04
   0.921E+02 0.738E+01 -.692E+02   -.109E+03 0.252E+01 0.972E+02   0.173E+02 -.990E+01 -.280E+02   -.112E-03 -.236E-03 -.202E-03
   0.520E+02 -.785E+02 0.898E+02   -.529E+02 0.985E+02 -.117E+03   0.945E+00 -.200E+02 0.272E+02   -.150E-04 -.239E-03 0.929E-03
   0.826E+02 -.122E+03 0.641E+02   -.842E+02 0.143E+03 -.914E+02   0.162E+01 -.206E+02 0.274E+02   0.825E-04 0.364E-04 -.185E-03
   0.472E+02 -.793E+02 0.129E+03   -.474E+02 0.990E+02 -.155E+03   0.140E+00 -.197E+02 0.264E+02   -.189E-03 0.348E-04 -.547E-03
   -.440E+02 0.757E+02 -.107E+03   0.429E+02 -.952E+02 0.134E+03   0.114E+01 0.195E+02 -.271E+02   -.157E-03 0.832E-04 0.688E-03
   -.657E+02 0.955E+02 -.129E+03   0.638E+02 -.115E+03 0.155E+03   0.186E+01 0.196E+02 -.262E+02   -.601E-04 0.590E-04 -.206E-04
   -.525E+02 0.761E+02 -.692E+02   0.525E+02 -.960E+02 0.972E+02   -.742E-01 0.199E+02 -.280E+02   0.260E-03 0.211E-04 -.202E-03
   0.420E+02 0.843E+02 0.898E+02   -.588E+02 -.951E+02 -.117E+03   0.169E+02 0.108E+02 0.272E+02   0.213E-03 0.106E-03 0.928E-03
   0.645E+02 0.133E+03 0.641E+02   -.815E+02 -.144E+03 -.914E+02   0.170E+02 0.117E+02 0.274E+02   -.733E-04 0.530E-04 -.186E-03
   0.451E+02 0.806E+02 0.129E+03   -.621E+02 -.905E+02 -.155E+03   0.170E+02 0.997E+01 0.264E+02   0.633E-04 -.182E-03 -.548E-03
   -.436E+02 -.759E+02 -.107E+03   0.610E+02 0.847E+02 0.134E+03   -.174E+02 -.875E+01 -.271E+02   0.625E-05 -.177E-03 0.688E-03
   -.499E+02 -.105E+03 -.129E+03   0.678E+02 0.113E+03 0.155E+03   -.179E+02 -.820E+01 -.262E+02   -.214E-04 -.821E-04 -.195E-04
   -.397E+02 -.835E+02 -.692E+02   0.569E+02 0.935E+02 0.972E+02   -.172E+02 -.100E+02 -.280E+02   -.148E-03 0.213E-03 -.202E-03
   -.633E+02 -.239E+02 0.555E+00   0.891E+02 0.431E+02 -.508E+00   -.257E+02 -.192E+02 -.467E-01   -.111E-03 0.472E-04 0.111E-03
   -.666E+02 -.218E+02 -.343E+02   0.925E+02 0.409E+02 0.344E+02   -.258E+02 -.191E+02 -.753E-01   -.473E-03 0.370E-04 -.165E-03
   -.677E+02 -.183E+02 0.351E+02   0.937E+02 0.372E+02 -.351E+02   -.260E+02 -.189E+02 0.464E-02   -.539E-03 0.414E-04 0.545E-04
   0.637E+02 0.237E+02 -.171E+02   -.895E+02 -.427E+02 0.171E+02   0.258E+02 0.191E+02 0.127E-01   -.121E-03 -.163E-03 0.637E-03
   0.543E+02 0.176E+02 -.228E+01   -.782E+02 -.393E+02 0.233E+01   0.239E+02 0.218E+02 -.569E-01   -.363E-03 -.142E-04 -.202E-03
   0.630E+02 0.229E+02 0.179E+02   -.887E+02 -.420E+02 -.176E+02   0.257E+02 0.191E+02 -.253E+00   -.758E-04 -.108E-03 -.522E-03
   0.524E+02 -.429E+02 0.555E+00   -.818E+02 0.556E+02 -.508E+00   0.295E+02 -.127E+02 -.466E-01   0.139E-04 -.121E-03 0.111E-03
   0.522E+02 -.468E+02 -.343E+02   -.817E+02 0.596E+02 0.344E+02   0.295E+02 -.128E+02 -.752E-01   0.203E-03 -.429E-03 -.165E-03
   0.497E+02 -.495E+02 0.351E+02   -.790E+02 0.626E+02 -.351E+02   0.293E+02 -.130E+02 0.460E-02   0.233E-03 -.490E-03 0.542E-04
   -.524E+02 0.434E+02 -.171E+02   0.817E+02 -.561E+02 0.171E+02   -.294E+02 0.128E+02 0.128E-01   0.202E-03 -.241E-04 0.637E-03
   -.424E+02 0.382E+02 -.228E+01   0.732E+02 -.481E+02 0.233E+01   -.308E+02 0.983E+01 -.569E-01   0.193E-03 -.308E-03 -.203E-03
   -.514E+02 0.431E+02 0.179E+02   0.808E+02 -.558E+02 -.176E+02   -.294E+02 0.127E+02 -.253E+00   0.131E-03 -.125E-04 -.521E-03
   0.109E+02 0.668E+02 0.555E+00   -.720E+01 -.987E+02 -.508E+00   -.373E+01 0.319E+02 -.466E-01   0.979E-04 0.727E-04 0.110E-03
   0.144E+02 0.686E+02 -.343E+02   -.108E+02 -.101E+03 0.344E+02   -.361E+01 0.319E+02 -.752E-01   0.271E-03 0.391E-03 -.165E-03
   0.180E+02 0.678E+02 0.351E+02   -.147E+02 -.997E+02 -.351E+02   -.338E+01 0.319E+02 0.469E-02   0.306E-03 0.446E-03 0.547E-04
   -.114E+02 -.670E+02 -.171E+02   0.773E+01 0.989E+02 0.171E+02   0.363E+01 -.318E+02 0.128E-01   -.800E-04 0.187E-03 0.637E-03
   -.119E+02 -.558E+02 -.228E+01   0.503E+01 0.874E+02 0.233E+01   0.688E+01 -.316E+02 -.569E-01   0.171E-03 0.321E-03 -.202E-03
   -.117E+02 -.661E+02 0.179E+02   0.797E+01 0.979E+02 -.176E+02   0.369E+01 -.318E+02 -.253E+00   -.554E-04 0.120E-03 -.521E-03
   -.859E+02 0.132E+02 0.317E+01   0.114E+03 0.160E+01 -.385E+01   -.285E+02 -.148E+02 0.683E+00   -.523E-04 -.129E-04 0.133E-03
   -.881E+02 0.176E+02 -.236E+02   0.117E+03 -.266E+01 0.219E+02   -.285E+02 -.149E+02 0.165E+01   -.104E-03 -.247E-04 -.213E-03
   -.903E+02 0.204E+02 0.294E+02   0.119E+03 -.552E+01 -.291E+02   -.287E+02 -.149E+02 -.234E+00   -.165E-03 -.179E-03 0.366E-04
   0.861E+02 -.127E+02 -.149E+02   -.115E+03 -.208E+01 0.140E+02   0.285E+02 0.148E+02 0.952E+00   -.587E-04 0.192E-03 0.815E-03
   0.697E+02 0.819E+01 -.124E+01   -.956E+02 -.244E+02 0.834E+00   0.259E+02 0.162E+02 0.411E+00   0.119E-03 -.111E-03 -.807E-04
   0.854E+02 -.120E+02 0.222E+02   -.114E+03 -.285E+01 -.226E+02   0.284E+02 0.148E+02 0.461E+00   -.816E-04 0.244E-03 -.599E-03
   0.315E+02 -.810E+02 0.317E+01   -.586E+02 0.983E+02 -.386E+01   0.270E+02 -.172E+02 0.683E+00   0.381E-04 -.399E-04 0.134E-03
   0.288E+02 -.850E+02 -.236E+02   -.560E+02 0.102E+03 0.219E+02   0.272E+02 -.172E+02 0.165E+01   0.734E-04 -.804E-04 -.214E-03
   0.275E+02 -.884E+02 0.294E+02   -.547E+02 0.106E+03 -.291E+02   0.272E+02 -.174E+02 -.234E+00   0.238E-03 -.565E-04 0.375E-04
   -.320E+02 0.809E+02 -.149E+02   0.591E+02 -.982E+02 0.140E+02   -.271E+02 0.173E+02 0.952E+00   -.137E-03 -.146E-03 0.815E-03
   -.419E+02 0.563E+02 -.124E+01   0.689E+02 -.706E+02 0.835E+00   -.270E+02 0.143E+02 0.411E+00   0.375E-04 0.157E-03 -.805E-04
   -.323E+02 0.800E+02 0.222E+02   0.594E+02 -.972E+02 -.226E+02   -.271E+02 0.172E+02 0.461E+00   -.171E-03 -.193E-03 -.599E-03
   0.544E+02 0.678E+02 0.317E+01   -.558E+02 -.999E+02 -.385E+01   0.141E+01 0.320E+02 0.683E+00   0.150E-04 0.524E-04 0.133E-03
   0.592E+02 0.675E+02 -.236E+02   -.606E+02 -.996E+02 0.219E+02   0.132E+01 0.321E+02 0.165E+01   0.314E-04 0.102E-03 -.213E-03
   0.628E+02 0.680E+02 0.294E+02   -.643E+02 -.100E+03 -.291E+02   0.149E+01 0.323E+02 -.234E+00   -.726E-04 0.232E-03 0.368E-04
   -.541E+02 -.682E+02 -.149E+02   0.555E+02 0.100E+03 0.140E+02   -.143E+01 -.321E+02 0.952E+00   0.195E-03 -.452E-04 0.815E-03
   -.278E+02 -.645E+02 -.124E+01   0.267E+02 0.950E+02 0.835E+00   0.109E+01 -.305E+02 0.411E+00   -.155E-03 -.466E-04 -.808E-04
   -.531E+02 -.680E+02 0.222E+02   0.545E+02 0.100E+03 -.226E+02   -.137E+01 -.321E+02 0.461E+00   0.252E-03 -.516E-04 -.598E-03
   -.115E-03 -.508E-03 0.294E+02   0.792E-04 0.523E-03 -.623E+02   0.370E-04 -.136E-04 0.329E+02   -.517E-06 0.250E-06 0.414E-04
   0.501E-03 -.439E-03 0.105E+03   -.555E-03 0.417E-03 -.138E+03   0.524E-04 0.224E-04 0.326E+02   -.618E-06 0.194E-05 0.497E-03
   0.235E-03 0.501E-03 0.846E+01   -.203E-03 -.536E-03 -.414E+02   -.308E-04 0.327E-04 0.329E+02   -.839E-06 0.398E-06 0.835E-03
   -.463E-04 -.667E-03 -.431E+02   -.845E-05 0.699E-03 0.972E+01   0.586E-04 -.360E-04 0.334E+02   -.127E-05 0.112E-05 0.796E-04
   0.318E-03 0.272E-03 0.484E+02   -.308E-03 -.253E-03 -.811E+02   -.102E-04 -.217E-04 0.328E+02   0.981E-07 0.959E-06 -.108E-02
   0.108E+03 0.484E+02 0.505E+01   -.106E+03 -.492E+02 -.497E+01   -.196E+01 0.763E+00 -.745E-01   0.267E-03 -.123E-03 0.171E-03
   0.116E+03 0.580E+02 -.802E+02   -.114E+03 -.587E+02 0.795E+02   -.185E+01 0.777E+00 0.737E+00   -.293E-04 -.352E-04 -.144E-04
   0.126E+03 0.647E+02 0.101E+03   -.125E+03 -.658E+02 -.100E+03   -.178E+01 0.102E+01 -.974E+00   -.116E-03 -.309E-03 -.111E-03
   -.108E+03 -.480E+02 -.325E+02   0.106E+03 0.487E+02 0.321E+02   0.200E+01 -.764E+00 0.371E+00   0.498E-04 -.458E-03 0.144E-02
   -.145E+03 -.184E+03 -.107E+02   0.142E+03 0.182E+03 0.107E+02   0.302E+01 0.230E+01 -.132E-01   0.343E-03 -.185E-03 -.417E-03
   -.107E+03 -.474E+02 0.421E+02   0.105E+03 0.481E+02 -.416E+02   0.202E+01 -.762E+00 -.497E+00   0.119E-03 -.225E-03 -.118E-02
   -.957E+02 0.689E+02 0.505E+01   0.954E+02 -.668E+02 -.497E+01   0.319E+00 -.208E+01 -.745E-01   -.278E-04 0.294E-03 0.172E-03
   -.108E+03 0.718E+02 -.802E+02   0.108E+03 -.698E+02 0.795E+02   0.254E+00 -.199E+01 0.737E+00   0.465E-04 -.459E-05 -.164E-04
   -.119E+03 0.771E+02 0.101E+03   0.119E+03 -.751E+02 -.100E+03   0.114E-01 -.205E+01 -.974E+00   0.327E-03 0.595E-04 -.112E-03
   0.954E+02 -.694E+02 -.325E+02   -.951E+02 0.672E+02 0.321E+02   -.339E+00 0.212E+01 0.371E+00   0.371E-03 0.271E-03 0.144E-02
   0.232E+03 -.337E+02 -.107E+02   -.228E+03 0.323E+02 0.107E+02   -.350E+01 0.147E+01 -.132E-01   -.109E-04 0.392E-03 -.418E-03
   0.948E+02 -.694E+02 0.421E+02   -.944E+02 0.673E+02 -.416E+02   -.349E+00 0.213E+01 -.497E+00   0.137E-03 0.217E-03 -.118E-02
   -.119E+02 -.117E+03 0.505E+01   0.102E+02 0.116E+03 -.497E+01   0.164E+01 0.132E+01 -.745E-01   -.240E-03 -.171E-03 0.174E-03
   -.796E+01 -.130E+03 -.802E+02   0.636E+01 0.129E+03 0.795E+02   0.160E+01 0.122E+01 0.737E+00   -.209E-04 0.435E-04 -.185E-04
   -.715E+01 -.142E+03 0.101E+03   0.538E+01 0.141E+03 -.100E+03   0.177E+01 0.103E+01 -.974E+00   -.213E-03 0.255E-03 -.110E-03
   0.124E+02 0.117E+03 -.325E+02   -.107E+02 -.116E+03 0.321E+02   -.166E+01 -.135E+01 0.371E+00   -.421E-03 0.185E-03 0.144E-02
   -.868E+02 0.218E+03 -.107E+02   0.863E+02 -.214E+03 0.107E+02   0.481E+00 -.377E+01 -.132E-01   -.333E-03 -.207E-03 -.418E-03
   0.127E+02 0.117E+03 0.421E+02   -.110E+02 -.115E+03 -.416E+02   -.167E+01 -.137E+01 -.497E+00   -.255E-03 0.109E-04 -.118E-02
   -.387E-03 0.620E-03 -.110E+03   0.358E-03 -.607E-03 0.110E+03   0.265E-04 -.125E-04 0.525E+00   -.659E-06 0.512E-06 0.357E-03
   -.401E-03 0.133E-03 0.101E+02   0.400E-03 -.116E-03 -.879E+01   0.338E-05 -.916E-05 -.132E+01   0.847E-06 0.459E-06 0.634E-04
   0.130E-02 0.402E-03 -.317E+02   -.126E-02 -.408E-03 0.321E+02   -.337E-04 0.491E-05 -.370E+00   0.559E-06 -.683E-06 -.730E-03
   -.686E-03 0.146E-03 0.547E+00   0.644E-03 -.150E-03 -.139E+01   0.358E-04 -.432E-05 0.838E+00   0.102E-05 -.138E-05 -.292E-03
   0.438E-03 0.972E-04 0.104E+03   -.453E-03 -.936E-04 -.103E+03   0.101E-04 -.120E-05 -.117E+01   0.689E-06 -.901E-06 -.497E-03
   -.147E-02 0.490E-03 0.719E+02   0.145E-02 -.470E-03 -.717E+02   0.186E-04 -.218E-04 -.136E+00   -.511E-06 -.278E-06 -.128E-02
   -.791E-03 -.703E-03 -.732E+02   0.777E-03 0.685E-03 0.730E+02   0.148E-04 0.191E-04 0.189E+00   0.233E-06 -.682E-06 0.190E-02
   0.861E-03 0.635E-03 -.108E+03   -.853E-03 -.639E-03 0.107E+03   -.108E-04 0.212E-05 0.105E+01   0.997E-06 -.209E-05 -.237E-03
   -.860E-03 0.135E-02 0.195E+01   0.832E-03 -.133E-02 -.108E+01   0.259E-04 -.372E-04 -.878E+00   -.551E-06 -.695E-06 0.338E-03
   0.137E-02 0.119E-03 0.319E+02   -.135E-02 -.136E-03 -.324E+02   -.212E-04 0.189E-04 0.418E+00   -.100E-06 -.767E-06 0.126E-02
   0.299E-03 -.437E-03 -.136E+02   -.294E-03 0.442E-03 0.124E+02   -.982E-05 -.111E-05 0.122E+01   0.664E-07 -.405E-06 -.628E-03
   0.610E-03 0.307E-03 0.112E+03   -.593E-03 -.318E-03 -.111E+03   -.183E-04 0.930E-05 -.512E+00   -.807E-06 -.538E-06 -.302E-03
   0.963E+01 0.416E+02 0.142E+01   -.106E+02 -.408E+02 -.128E+01   0.101E+01 -.742E+00 -.139E+00   0.590E-04 -.303E-04 0.218E-03
   0.146E+02 0.456E+02 -.248E+02   -.156E+02 -.448E+02 0.246E+02   0.979E+00 -.774E+00 0.199E+00   -.169E-03 0.106E-04 0.461E-03
   0.161E+02 0.477E+02 0.277E+02   -.170E+02 -.468E+02 -.272E+02   0.931E+00 -.854E+00 -.546E+00   -.364E-03 -.642E-05 -.498E-03
   -.939E+01 -.415E+02 -.139E+02   0.104E+02 0.407E+02 0.138E+02   -.998E+00 0.801E+00 0.140E+00   -.330E-03 0.489E-03 0.125E-02
   -.388E+02 -.294E+02 -.205E+01   0.410E+02 0.288E+02 0.223E+01   -.218E+01 0.576E+00 -.183E+00   0.167E-03 0.120E-03 -.254E-03
   -.969E+01 -.413E+02 0.176E+02   0.107E+02 0.404E+02 -.173E+02   -.103E+01 0.834E+00 -.368E+00   -.209E-03 0.455E-03 -.903E-03
   -.408E+02 -.124E+02 0.142E+01   0.406E+02 0.112E+02 -.128E+01   0.138E+00 0.125E+01 -.139E+00   -.263E-05 0.664E-04 0.219E-03
   -.467E+02 -.101E+02 -.248E+02   0.466E+02 0.891E+01 0.246E+02   0.181E+00 0.123E+01 0.199E+00   0.784E-04 -.154E-03 0.460E-03
   -.493E+02 -.994E+01 0.277E+02   0.490E+02 0.871E+01 -.272E+02   0.274E+00 0.123E+01 -.546E+00   0.188E-03 -.313E-03 -.498E-03
   0.406E+02 0.126E+02 -.139E+02   -.404E+02 -.113E+02 0.138E+02   -.195E+00 -.126E+01 0.140E+00   -.258E-03 -.529E-03 0.125E-02
   0.449E+02 -.189E+02 -.205E+01   -.455E+02 0.211E+02 0.223E+01   0.590E+00 -.218E+01 -.183E+00   -.187E-03 0.848E-04 -.254E-03
   0.406E+02 0.122E+02 0.176E+02   -.404E+02 -.109E+02 -.173E+02   -.207E+00 -.131E+01 -.369E+00   -.289E-03 -.409E-03 -.905E-03
   0.312E+02 -.291E+02 0.142E+01   -.300E+02 0.296E+02 -.128E+01   -.115E+01 -.504E+00 -.139E+00   -.562E-04 -.349E-04 0.219E-03
   0.322E+02 -.354E+02 -.248E+02   -.310E+02 0.359E+02 0.246E+02   -.116E+01 -.461E+00 0.199E+00   0.935E-04 0.143E-03 0.459E-03
   0.333E+02 -.377E+02 0.277E+02   -.321E+02 0.381E+02 -.272E+02   -.120E+01 -.379E+00 -.546E+00   0.176E-03 0.317E-03 -.498E-03
   -.312E+02 0.289E+02 -.139E+02   0.300E+02 -.293E+02 0.138E+02   0.119E+01 0.464E+00 0.140E+00   0.588E-03 0.416E-04 0.125E-02
   -.607E+01 0.483E+02 -.205E+01   0.448E+01 -.499E+02 0.223E+01   0.159E+01 0.160E+01 -.183E+00   0.198E-04 -.205E-03 -.254E-03
   -.309E+02 0.290E+02 0.176E+02   0.297E+02 -.295E+02 -.173E+02   0.124E+01 0.475E+00 -.369E+00   0.499E-03 -.469E-04 -.904E-03
   0.265E-04 0.425E-04 -.787E+02   -.377E-04 -.447E-04 0.866E+02   0.110E-04 0.160E-05 -.787E+01   -.181E-06 0.749E-07 0.104E-03
   -.346E-04 -.106E-03 -.956E+02   0.541E-04 0.109E-03 0.103E+03   -.189E-04 -.953E-06 -.787E+01   -.164E-06 0.215E-06 -.120E-03
   0.365E-04 0.121E-03 -.732E+02   -.442E-04 -.133E-03 0.811E+02   0.704E-05 0.114E-04 -.785E+01   -.203E-07 0.145E-06 0.128E-04
   -.106E-04 -.100E-03 -.763E+02   0.237E-04 0.103E-03 0.841E+02   -.123E-04 -.420E-05 -.786E+01   -.108E-06 0.149E-07 0.103E-03
   -.175E-04 -.735E-04 -.656E+02   0.313E-04 0.742E-04 0.734E+02   -.156E-04 -.192E-05 -.786E+01   0.219E-07 0.275E-06 -.240E-03
 -----------------------------------------------------------------------------------------------
   -.846E-03 0.763E-04 -.123E+03   -.841E-12 0.124E-12 -.256E-12   0.893E-03 -.887E-04 0.123E+03   0.373E-05 -.997E-05 0.861E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84109      0.68327      0.42315         0.001140     -0.000338     -0.000946
      2.82668      0.65438      7.35581        -0.002223     -0.003874     -0.003240
      2.91552      0.71606     14.23114        -0.000218     -0.003468     -0.003209
      1.86220      7.53151      6.38173         0.000790      0.004299     -0.000248
      2.10137      7.59663     13.26962         0.003698      0.003689     -0.014656
      1.88226      7.55056     20.20002        -0.000822      0.003146     -0.006310
      7.53990      2.11881      0.42315        -0.000269      0.001146     -0.000967
      7.57211      2.12078      7.35581         0.004460      0.000016     -0.003238
      7.47427      2.16689     14.23113         0.003107      0.001565     -0.003198
     -2.67750      6.11937      6.38173        -0.004127     -0.001500     -0.000296
     -2.85348      6.29394     13.26962        -0.005035      0.001359     -0.014659
     -2.70404      6.12721     20.20002        -0.002321     -0.002242     -0.006243
      3.94726      5.47032      0.42315        -0.000860     -0.000815     -0.000952
      3.92945      5.49725      7.35581        -0.002256      0.003858     -0.003198
      3.93844      5.38946     14.23113        -0.002877      0.001877     -0.003185
      0.81530      2.89394      6.38173         0.003338     -0.002830     -0.000269
      0.75211      2.65426     13.26962         0.001333     -0.005030     -0.014655
      0.82178      2.86704     20.20002         0.003124     -0.000871     -0.006275
      1.94639      7.59597      3.88146         0.000176     -0.001366      0.004058
      2.13614      7.62620     10.80588        -0.007341     -0.002757      0.010408
      1.93030      7.58022     17.69785        -0.001014      0.002485     -0.003441
      2.90537      0.72710      2.92502         0.000569     -0.003921     -0.002807
      2.97078      0.75199      9.85778         0.002684     -0.002453      0.004923
      2.90446      0.69669     16.73586         0.006472     -0.003681      0.001208
     -2.77544      6.16005      3.88146         0.001092      0.000838      0.004060
     -2.89648      6.30926     10.80588         0.006070     -0.005012      0.010443
     -2.75374      6.15400     17.69786        -0.001648     -0.002144     -0.003419
      7.46978      2.15258      2.92502         0.003109      0.002474     -0.002833
      7.41552      2.19678      9.85779         0.000781      0.003625      0.004808
      7.49658      2.16699     16.73585        -0.000050      0.007441      0.001217
      0.82903      2.78879      3.88146        -0.001278      0.000520      0.004042
      0.76033      2.60936     10.80588         0.001302      0.007774      0.010440
      0.82343      2.81061     17.69785         0.002659     -0.000369     -0.003456
      3.95307      5.39273      2.92502        -0.003719      0.001450     -0.002857
      3.94193      5.32364      9.85778        -0.003478     -0.001099      0.004888
      3.92720      5.40873     16.73585        -0.006415     -0.003763      0.001232
     -0.84656      4.02789      1.67103         0.001518      0.001277      0.000560
     -0.85398      4.04345      8.61529        -0.005719      0.000326      0.000557
     -0.85745      4.04990     15.46105        -0.006821     -0.003572      0.002705
      5.62027      4.25073      5.13557        -0.001311      0.001066      0.001378
      5.57926      4.30994     12.03991         0.009100     -0.005850     -0.001204
      5.62051      4.24912     18.94407        -0.000418      0.003348     -0.001733
      1.71110      5.52531      1.67102        -0.001884      0.000682      0.000574
      1.70134      5.51111      8.61529         0.002537     -0.005086      0.000557
      1.69749      5.50489     15.46105         0.006520     -0.004115      0.002711
      3.06078      2.74194      5.13557        -0.000297     -0.001658      0.001370
      3.03001      2.67681     12.03991         0.000456      0.010831     -0.001209
      3.06205      2.74295     18.94407        -0.002701     -0.002031     -0.001735
     -0.86455      6.99161      1.67103         0.000346     -0.001968      0.000563
     -0.84736      6.99025      8.61529         0.003141      0.004753      0.000563
     -0.84005      6.99003     15.46105         0.000312      0.007706      0.002720
      5.64719      1.27974      5.13557         0.001582      0.000569      0.001374
      5.71897      1.28566     12.03991        -0.009619     -0.004905     -0.001201
      5.64568      1.28034     18.94407         0.003107     -0.001353     -0.001734
      5.02733      1.02988      1.62956        -0.004908     -0.001501     -0.002028
      5.04698      1.02703      8.51193        -0.011640     -0.006028     -0.008317
      5.06032      1.02615     15.48276        -0.007246     -0.003096      0.004225
     -0.25049      7.24351      5.07725         0.001512      0.006629     -0.001682
     -0.06533      7.22522     12.01332         0.006114     -0.001751      0.005612
     -0.24797      7.24217     18.91198         0.002688      0.003510      0.001152
      6.14659      3.83885      1.62956         0.003759     -0.003501     -0.002026
      6.13924      3.85729      8.51192         0.010890     -0.006956     -0.008335
      6.13331      3.86929     15.48276         0.006304     -0.004714      0.004230
     -1.37174      4.43373      5.07724        -0.006482     -0.002010     -0.001652
     -1.44847      4.60323     12.01332        -0.001469      0.006116      0.005613
     -1.37184      4.43658     18.91198        -0.004405      0.000590      0.001151
      3.15432      3.40367      1.62956         0.001156      0.004988     -0.002027
      3.14203      3.38808      8.51192         0.000580      0.013024     -0.008329
      3.13460      3.37696     15.48275         0.000927      0.007801      0.004227
      1.62222      4.86758      5.07725         0.004985     -0.004626     -0.001683
      1.51381      4.71638     12.01332        -0.004569     -0.004326      0.005610
      1.61980      4.86607     18.91198         0.001686     -0.004097      0.001153
      0.00000     -0.00000      1.89679         0.000000      0.000002     -0.002990
     -4.77608      8.27241     15.82390        -0.000002      0.000002      0.000803
     -0.00000      0.00000      5.36928         0.000000     -0.000001     -0.012974
      0.00000     -0.00000      8.76050         0.000002     -0.000003      0.000523
     -0.00000      0.00000     19.15933        -0.000000     -0.000001      0.001824
      1.19583      2.07095      1.65152         0.002206     -0.003516     -0.000106
      1.19152      2.05680      8.50934         0.005690      0.010555     -0.012458
      1.19188      2.02538     15.52946         0.003446      0.001580      0.013887
      3.58186      6.20065      5.08830        -0.001471      0.004066     -0.004821
      3.48156      5.90694     12.03645         0.006994     -0.001665      0.000922
      3.57644      6.19641     18.95201         0.000169      0.004993      0.004159
      7.16075      0.00014      1.65152         0.001938      0.003674     -0.000097
      7.17516      0.00348      8.50934        -0.011995     -0.000341     -0.012454
      7.20219      0.01951     15.52946        -0.003092      0.002195      0.013887
      2.39130      0.00166      5.08831        -0.002786     -0.003305     -0.004816
      2.69581      0.06165     12.03645        -0.002047      0.006892      0.000912
      2.39768     -0.00092     18.95201        -0.004412     -0.002348      0.004153
     -3.58050      6.20131      1.65152        -0.004157     -0.000157     -0.000105
     -3.59060      6.21213      8.50934         0.006298     -0.010207     -0.012460
     -3.61798      6.22752     15.52946        -0.000359     -0.003774      0.013891
     -1.19709      2.07010      5.08830         0.004252     -0.000761     -0.004818
     -1.40130      2.30382     12.03645        -0.004934     -0.005209      0.000915
     -1.19805      2.07691     18.95201         0.004236     -0.002643      0.004157
     -0.00000      5.51494      6.81611        -0.000003      0.000001     -0.004965
      0.00000      5.51494     13.80330         0.000003      0.000008      0.014678
     -0.00000      5.51494     20.68009         0.000002     -0.000001     -0.004850
      4.77608      2.75746      6.78667        -0.000006     -0.000009     -0.000552
      4.77608      2.75747     13.80015        -0.000004      0.000002     -0.005156
      4.77608      2.75747     20.65847        -0.000002     -0.000001      0.012910
      4.77608      2.75747      3.37793         0.000001      0.000000     -0.010254
      4.77608      2.75747     10.24380        -0.000002     -0.000004     -0.000508
      4.77608      2.75747     17.25565        -0.000003     -0.000009     -0.002961
     -0.00000      5.51494      3.35532         0.000001      0.000001      0.003632
      0.00000      5.51494     10.25248        -0.000004      0.000004     -0.011845
     -0.00000      5.51494     17.21880        -0.000003     -0.000002      0.006998
      3.67326      0.25049      1.66230         0.001628      0.013042      0.000887
      3.69345      0.24930      8.57350         0.016919      0.005619      0.003952
      3.70578      0.24975     15.49119         0.012669      0.006037     -0.001200
      1.10460      8.01967      5.11379        -0.000722     -0.004092      0.003987
      1.27805      8.04107     12.03240         0.003155     -0.003789      0.000544
      1.10650      8.02040     18.94257        -0.001530     -0.003771     -0.000005
      7.49860      3.05589      1.66230        -0.012108     -0.005116      0.000938
      7.48953      3.07397      8.57350        -0.013148      0.011691      0.004088
      7.48297      3.08443     15.49119        -0.011570      0.007932     -0.001221
     -2.72147      5.21919      5.11378         0.003963      0.001468      0.004044
     -2.82671      5.35870     12.03240         0.001565      0.004662      0.000515
     -2.72305      5.22047     18.94257         0.004098      0.000549     -0.000095
      3.15637      4.96603      1.66230         0.010523     -0.007906      0.000935
      3.14525      4.94914      8.57350        -0.003532     -0.017384      0.003965
      3.13948      4.93823     15.49119        -0.001103     -0.013956     -0.001231
      1.61686      3.30596      5.11378        -0.003188      0.002676      0.004036
      1.54866      3.14506     12.03240        -0.004746     -0.001043      0.000525
      1.61655      3.30395     18.94256        -0.002510      0.003259     -0.000029
     -0.00000      0.00000      6.34695        -0.000001     -0.000000      0.009771
      0.00000     -0.00000      9.73567         0.000000      0.000002      0.022578
     -0.00000     -0.00000     20.13846        -0.000001      0.000000     -0.009702
     -4.77607      8.27241      2.87509         0.000000     -0.000001      0.001080
     -4.77607      8.27241     16.80364        -0.000002     -0.000001      0.001697
 -----------------------------------------------------------------------------------
    total drift:                                0.000051     -0.000022      0.015392


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85104873 eV

  energy  without entropy=     -926.85104873  energy(sigma->0) =     -926.85104873
 
 d Force = 0.3701171E-03[ 0.273E-03, 0.468E-03]  d Energy = 0.3827736E-03-0.127E-04
 d Force =-0.1857489E+01[-0.186E+01,-0.186E+01]  d Ewald  =-0.1857486E+01-0.337E-05


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000383  1 .order   -0.000370   -0.000468   -0.000273
  (g-gl).g = 0.464E-03      g.g   = 0.484E-03  gl.gl    = 0.457E-03
 g(Force)  = 0.484E-03   g(Stress)= 0.000E+00 ortho     = 0.298E-05
 gamma     =   1.01608
 trial     =   0.95944
 opt step  =   1.74419  (harmonic =   2.29930) maximal distance =0.00263317
 next E    =  -926.851167   (d E  =  -0.00050)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60875.87 KBytes
  max/ min on nodes  :       5698.46       4749.38

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.74: real time    9.79


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4122
 total energy-change (2. order) : 0.1739795E-03  (-0.1718280E-01)
 number of electron     855.9999989 magnetization 
 augmentation part      122.1708938 magnetization 

 Broyden mixing:
  rms(total) = 0.90350E-02    rms(broyden)= 0.89815E-02
  rms(prec ) = 0.91773E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48547.31301793
  -Hartree energ DENC   =    -17776.43194678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.19744434
  PAW double counting   =    101174.70806277  -101168.81780154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.11786929
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85087487 eV

  energy without entropy =     -926.85087487  energy(sigma->0) =     -926.85087487


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




----------------------------------------- Iteration   43(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.3780177E-03  (-0.4304810E-03)
 number of electron     855.9999989 magnetization 
 augmentation part      122.1705335 magnetization 

 Broyden mixing:
  rms(total) = 0.35661E-02    rms(broyden)= 0.35490E-02
  rms(prec ) = 0.37542E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9451
  0.9451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48547.31301793
  -Hartree energ DENC   =    -17776.55079686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.20675709
  PAW double counting   =    101187.92714413  -101182.03710693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.00848596
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85125289 eV

  energy without entropy =     -926.85125289  energy(sigma->0) =     -926.85125289


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




----------------------------------------- Iteration   43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.26: real time    1.27

 eigenvalue-minimisations  :  4890
 total energy-change (2. order) : 0.3260725E-04  (-0.1330398E-04)
 number of electron     855.9999989 magnetization 
 augmentation part      122.1707427 magnetization 

 Broyden mixing:
  rms(total) = 0.22896E-02    rms(broyden)= 0.22875E-02
  rms(prec ) = 0.24191E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6357
  1.0465  2.2249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48547.31301793
  -Hartree energ DENC   =    -17776.55714567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.20697604
  PAW double counting   =    101190.39300049  -101184.50476099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.00052578
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85122028 eV

  energy without entropy =     -926.85122028  energy(sigma->0) =     -926.85122028


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




----------------------------------------- Iteration   43(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.12

 eigenvalue-minimisations  :  4109
 total energy-change (2. order) : 0.4389934E-05  (-0.9542022E-05)
 number of electron     855.9999989 magnetization 
 augmentation part      122.1711401 magnetization 

 Broyden mixing:
  rms(total) = 0.78277E-03    rms(broyden)= 0.78158E-03
  rms(prec ) = 0.82900E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3228
  2.1590  0.9047  0.9047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48547.31301793
  -Hartree energ DENC   =    -17776.56549527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.20709449
  PAW double counting   =    101194.13089994  -101188.24635086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.98859983
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85121589 eV

  energy without entropy =     -926.85121589  energy(sigma->0) =     -926.85121589


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




----------------------------------------- Iteration   43(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.12

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) : 0.2334535E-05  (-0.5134881E-06)
 number of electron     855.9999989 magnetization 
 augmentation part      122.1711248 magnetization 

 Broyden mixing:
  rms(total) = 0.41709E-03    rms(broyden)= 0.41698E-03
  rms(prec ) = 0.43939E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4091
  2.1888  0.9005  1.2735  1.2735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48547.31301793
  -Hartree energ DENC   =    -17776.57041005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.20760434
  PAW double counting   =    101194.50831593  -101188.62408234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.98387707
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85121356 eV

  energy without entropy =     -926.85121356  energy(sigma->0) =     -926.85121356


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




----------------------------------------- Iteration   43(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.08: real time    1.09

 eigenvalue-minimisations  :  4012
 total energy-change (2. order) : 0.1608714E-06  (-0.5411305E-06)
 number of electron     855.9999989 magnetization 
 augmentation part      122.1711248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48547.31301793
  -Hartree energ DENC   =    -17776.57267827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.20799240
  PAW double counting   =    101195.25903592  -101189.37542543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.98137365
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85121340 eV

  energy without entropy =     -926.85121340  energy(sigma->0) =     -926.85121340


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




 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 -71.2742       2 -71.5765       3 -71.6663       4 -71.3858       5 -71.9139
       6 -71.2930       7 -71.2742       8 -71.5765       9 -71.6663      10 -71.3858
      11 -71.9139      12 -71.2930      13 -71.2742      14 -71.5765      15 -71.6663
      16 -71.3858      17 -71.9139      18 -71.2930      19 -71.3396      20 -71.9408
      21 -71.3718      22 -71.2510      23 -71.6653      24 -71.5139      25 -71.3396
      26 -71.9408      27 -71.3718      28 -71.2509      29 -71.6653      30 -71.5138
      31 -71.3396      32 -71.9408      33 -71.3718      34 -71.2509      35 -71.6653
      36 -71.5138      37 -71.4912      38 -71.8481      39 -71.8221      40 -71.5966
      41 -72.1815      42 -71.5741      43 -71.4912      44 -71.8481      45 -71.8221
      46 -71.5966      47 -72.1814      48 -71.5741      49 -71.4912      50 -71.8481
      51 -71.8221      52 -71.5966      53 -72.1815      54 -71.5741      55 -71.4682
      56 -71.8103      57 -71.7747      58 -71.5623      59 -72.2938      60 -71.5408
      61 -71.4682      62 -71.8103      63 -71.7747      64 -71.5623      65 -72.2938
      66 -71.5408      67 -71.4682      68 -71.8103      69 -71.7747      70 -71.5623
      71 -72.2938      72 -71.5408      73 -70.9445      74 -71.1685      75 -71.0455
      76 -71.4187      77 -71.0155      78 -44.3499      79 -44.6768      80 -44.6033
      81 -44.4585      82 -45.3062      83 -44.4239      84 -44.3499      85 -44.6768
      86 -44.6033      87 -44.4585      88 -45.3062      89 -44.4239      90 -44.3499
      91 -44.6768      92 -44.6033      93 -44.4585      94 -45.3062      95 -44.4239
      96 -44.8885      97 -45.2131      98 -44.6912      99 -44.7623     100 -45.1275
     101 -44.6209     102 -44.7195     103 -45.2023     104 -44.8293     105 -44.6081
     106 -45.1482     107 -44.7727     108 -86.3068     109 -86.6547     110 -86.6210
     111 -86.4069     112 -87.0143     113 -86.3811     114 -86.3068     115 -86.6547
     116 -86.6210     117 -86.4069     118 -87.0143     119 -86.3811     120 -86.3068
     121 -86.6547     122 -86.6210     123 -86.4069     124 -87.0143     125 -86.3811
     126 -35.7809     127 -36.2643     128 -35.7226     129 -35.6720     130 -35.8134
 
 
 
 E-fermi :   2.2630     XC(G=0):  -9.9336     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4388      2.00000
      2     -36.4381      2.00000
      3     -36.4381      2.00000
      4     -36.3328      2.00000
      5     -36.3099      2.00000
      6     -36.2737      2.00000
      7     -36.2419      2.00000
      8     -35.9961      2.00000
      9     -35.9434      2.00000
     10     -35.8905      2.00000
     11     -35.8876      2.00000
     12     -35.8282      2.00000
     13     -35.8055      2.00000
     14     -35.8025      2.00000
     15     -35.8025      2.00000
     16     -35.8024      2.00000
     17     -35.7390      2.00000
     18     -35.7329      2.00000
     19     -35.7294      2.00000
     20     -35.7294      2.00000
     21     -35.7280      2.00000
     22     -35.5837      2.00000
     23     -35.5810      2.00000
     24     -35.5809      2.00000
     25     -35.5504      2.00000
     26     -35.5477      2.00000
     27     -35.5477      2.00000
     28     -35.4760      2.00000
     29     -35.4732      2.00000
     30     -35.4732      2.00000
     31     -18.6754      2.00000
     32     -18.6754      2.00000
     33     -18.6606      2.00000
     34     -18.4141      2.00000
     35     -18.3637      2.00000
     36     -18.3637      2.00000
     37     -18.3626      2.00000
     38     -18.2940      2.00000
     39     -18.2940      2.00000
     40     -18.1368      2.00000
     41     -18.1108      2.00000
     42     -18.0816      2.00000
     43     -18.0816      2.00000
     44     -18.0518      2.00000
     45     -18.0518      2.00000
     46     -18.0044      2.00000
     47     -17.9230      2.00000
     48     -17.9230      2.00000
     49     -17.8019      2.00000
     50     -17.7422      2.00000
     51     -17.7347      2.00000
     52     -17.7347      2.00000
     53     -17.6005      2.00000
     54     -17.5763      2.00000
     55     -17.5406      2.00000
     56     -17.5330      2.00000
     57     -17.5330      2.00000
     58     -17.4881      2.00000
     59     -17.4881      2.00000
     60     -17.4358      2.00000
     61     -17.4358      2.00000
     62     -17.3943      2.00000
     63     -17.3943      2.00000
     64     -17.3418      2.00000
     65     -17.2889      2.00000
     66     -17.2885      2.00000
     67     -17.2885      2.00000
     68     -17.2484      2.00000
     69     -17.2484      2.00000
     70     -17.2456      2.00000
     71     -17.2345      2.00000
     72     -17.1986      2.00000
     73     -17.1505      2.00000
     74     -17.1225      2.00000
     75     -17.1158      2.00000
     76     -17.1158      2.00000
     77     -17.0914      2.00000
     78     -17.0914      2.00000
     79     -17.0910      2.00000
     80     -17.0488      2.00000
     81     -17.0488      2.00000
     82     -17.0469      2.00000
     83     -17.0181      2.00000
     84     -17.0181      2.00000
     85     -17.0006      2.00000
     86     -17.0006      2.00000
     87     -16.9911      2.00000
     88     -16.9845      2.00000
     89     -16.9845      2.00000
     90     -16.9514      2.00000
     91     -16.9375      2.00000
     92     -16.9375      2.00000
     93     -16.9292      2.00000
     94     -16.9186      2.00000
     95     -16.9017      2.00000
     96     -16.9017      2.00000
     97     -16.8863      2.00000
     98     -16.8863      2.00000
     99     -16.8718      2.00000
    100     -16.8656      2.00000
    101     -16.8599      2.00000
    102     -16.8599      2.00000
    103     -16.8259      2.00000
    104     -16.8259      2.00000
    105     -16.8090      2.00000
    106     -16.8090      2.00000
    107     -16.8070      2.00000
    108     -16.7902      2.00000
    109     -16.7750      2.00000
    110     -16.7669      2.00000
    111     -16.7669      2.00000
    112     -16.7353      2.00000
    113     -16.7293      2.00000
    114     -16.7293      2.00000
    115     -16.7233      2.00000
    116     -16.7138      2.00000
    117     -16.7138      2.00000
    118     -16.7033      2.00000
    119     -16.7033      2.00000
    120     -16.6797      2.00000
    121     -16.6797      2.00000
    122     -16.6425      2.00000
    123     -16.6425      2.00000
    124     -16.6191      2.00000
    125     -16.6133      2.00000
    126     -16.6003      2.00000
    127     -16.6003      2.00000
    128     -16.5858      2.00000
    129     -16.5858      2.00000
    130     -16.5845      2.00000
    131     -16.5077      2.00000
    132     -16.5077      2.00000
    133     -16.4877      2.00000
    134     -16.4688      2.00000
    135     -16.4688      2.00000
    136     -16.4419      2.00000
    137     -16.3862      2.00000
    138     -16.3862      2.00000
    139     -15.8263      2.00000
    140     -15.8263      2.00000
    141     -15.8042      2.00000
    142     -15.7112      2.00000
    143     -15.7112      2.00000
    144     -15.6848      2.00000
    145     -15.5092      2.00000
    146     -15.5092      2.00000
    147     -15.5068      2.00000
    148     -15.4608      2.00000
    149     -15.4387      2.00000
    150     -15.4387      2.00000
    151     -15.4211      2.00000
    152     -15.4153      2.00000
    153     -15.4153      2.00000
    154     -15.3386      2.00000
    155     -15.3288      2.00000
    156     -15.3288      2.00000
    157     -15.2814      2.00000
    158     -15.2681      2.00000
    159     -15.2681      2.00000
    160     -15.2360      2.00000
    161     -15.2346      2.00000
    162     -15.2346      2.00000
    163     -15.2310      2.00000
    164     -15.2021      2.00000
    165     -15.2021      2.00000
    166     -15.1846      2.00000
    167     -15.1815      2.00000
    168     -15.1815      2.00000
    169     -15.1377      2.00000
    170     -15.1377      2.00000
    171     -15.1172      2.00000
    172     -15.1017      2.00000
    173     -15.1017      2.00000
    174     -15.0759      2.00000
    175     -15.0192      2.00000
    176     -15.0145      2.00000
    177     -15.0145      2.00000
    178     -14.9929      2.00000
    179     -14.9929      2.00000
    180     -14.9862      2.00000
    181     -14.9719      2.00000
    182     -14.9719      2.00000
    183     -14.9706      2.00000
    184     -14.9339      2.00000
    185     -14.9030      2.00000
    186     -14.8924      2.00000
    187     -14.8924      2.00000
    188     -14.8754      2.00000
    189     -14.8754      2.00000
    190     -14.8617      2.00000
    191     -14.7987      2.00000
    192     -14.7987      2.00000
    193     -14.7862      2.00000
    194     -14.7150      2.00000
    195     -14.6188      2.00000
    196     -14.5786      2.00000
    197     -14.4935      2.00000
    198      -5.6043      2.00000
    199      -5.3435      2.00000
    200      -5.3435      2.00000
    201      -5.2105      2.00000
    202      -5.1668      2.00000
    203      -5.0131      2.00000
    204      -5.0131      2.00000
    205      -4.9868      2.00000
    206      -4.9623      2.00000
    207      -4.9623      2.00000
    208      -4.8575      2.00000
    209      -4.7749      2.00000
    210      -4.7749      2.00000
    211      -4.7144      2.00000
    212      -4.7144      2.00000
    213      -4.6843      2.00000
    214      -4.6283      2.00000
    215      -4.6283      2.00000
    216      -3.4053      2.00000
    217      -3.4053      2.00000
    218      -3.3978      2.00000
    219      -3.2909      2.00000
    220      -3.1354      2.00000
    221      -3.1354      2.00000
    222      -3.1326      2.00000
    223      -3.1160      2.00000
    224      -3.1160      2.00000
    225      -3.0849      2.00000
    226      -3.0236      2.00000
    227      -2.9880      2.00000
    228      -2.9880      2.00000
    229      -2.9826      2.00000
    230      -2.9744      2.00000
    231      -2.9744      2.00000
    232      -2.8860      2.00000
    233      -2.8746      2.00000
    234      -2.8746      2.00000
    235      -2.8561      2.00000
    236      -2.8325      2.00000
    237      -2.8325      2.00000
    238      -2.7923      2.00000
    239      -2.7923      2.00000
    240      -2.7764      2.00000
    241      -2.7606      2.00000
    242      -2.7008      2.00000
    243      -2.7008      2.00000
    244      -2.6968      2.00000
    245      -2.6847      2.00000
    246      -2.6622      2.00000
    247      -2.6622      2.00000
    248      -2.6539      2.00000
    249      -2.6013      2.00000
    250      -2.6013      2.00000
    251      -2.5834      2.00000
    252      -2.5700      2.00000
    253      -2.5700      2.00000
    254      -2.5164      2.00000
    255      -2.5098      2.00000
    256      -2.4821      2.00000
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    511       9.6890      0.00000
    512       9.7109      0.00000
    513       9.7193      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
 12.340 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.319  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.519   0.026   0.020  10.241  -0.035  -0.027
 -0.065   0.083   0.026  -8.597  -0.053  -0.035  10.345   0.071
 -0.043   0.054   0.020  -0.053  -8.549  -0.027   0.071  10.281
 -0.029   0.037  10.241  -0.035  -0.027 -12.159   0.047   0.036
  0.082  -0.105  -0.035  10.345   0.071   0.047 -12.300  -0.095
  0.054  -0.069  -0.027   0.071  10.281   0.036  -0.095 -12.214
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.153  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16635.32293-16635.33388-15277.11383    -0.00131    -0.00044     0.00009
  Hartree  5684.52867  5684.52080  6407.51284    -0.00002    -0.00018     0.00002
  E(xc)   -4017.14031 -4017.14047 -4012.25410    -0.00012    -0.00000     0.00000
  Local   -2179.44798 -2179.43175 -4200.33887    -0.00140     0.00059    -0.00000
  n-local -2152.71971 -2152.71910 -2169.19942     0.00130    -0.00002     0.00001
  augment  1156.32302  1156.32511  1158.75937     0.00090     0.00001    -0.00001
  Kinetic 14973.64931 14973.64816 14923.37589    -0.00051     0.00011    -0.00011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.15014   -50.15133   -49.27833    -0.00116     0.00007     0.00000
  in kB     -49.04047   -49.04163   -48.18795    -0.00113     0.00007     0.00000
  external pressure =      -48.76 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.431E+01 0.107E+03   -.111E+03 0.515E+01 -.134E+03   0.175E+02 -.946E+01 0.267E+02   0.114E-03 0.594E-04 -.332E-03
   0.972E+02 0.104E+02 0.716E+02   -.116E+03 -.186E+01 -.990E+02   0.185E+02 -.856E+01 0.274E+02   0.278E-04 -.351E-04 0.262E-03
   0.131E+03 0.156E+02 0.128E+03   -.148E+03 -.521E+01 -.154E+03   0.171E+02 -.104E+02 0.256E+02   -.155E-03 0.952E-04 -.323E-03
   -.866E+02 0.251E+01 -.126E+03   0.103E+03 -.136E+02 0.152E+03   -.159E+02 0.110E+02 -.267E+02   0.392E-04 0.658E-05 0.745E-03
   -.152E+03 -.109E+02 -.744E+02   0.170E+03 0.115E+01 0.102E+03   -.180E+02 0.973E+01 -.278E+02   0.536E-04 0.719E-04 -.165E-03
   -.876E+02 -.175E+01 -.896E+02   0.104E+03 -.875E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   -.118E-03 0.153E-03 -.708E-03
   -.506E+02 0.791E+02 0.107E+03   0.512E+02 -.989E+02 -.134E+03   -.548E+00 0.199E+02 0.267E+02   -.108E-03 0.690E-04 -.331E-03
   -.576E+02 0.790E+02 0.716E+02   0.594E+02 -.993E+02 -.990E+02   -.183E+01 0.203E+02 0.274E+02   0.174E-04 0.406E-04 0.263E-03
   -.789E+02 0.105E+03 0.128E+03   0.785E+02 -.126E+03 -.154E+03   0.429E+00 0.200E+02 0.256E+02   -.427E-05 -.182E-03 -.323E-03
   0.411E+02 -.763E+02 -.126E+03   -.395E+02 0.956E+02 0.152E+03   -.162E+01 -.193E+02 -.267E+02   -.249E-04 0.296E-04 0.744E-03
   0.854E+02 -.126E+03 -.744E+02   -.860E+02 0.147E+03 0.102E+03   0.565E+00 -.204E+02 -.278E+02   -.877E-04 0.108E-04 -.165E-03
   0.453E+02 -.750E+02 -.896E+02   -.445E+02 0.946E+02 0.117E+03   -.817E+00 -.196E+02 -.276E+02   -.738E-04 -.179E-03 -.710E-03
   -.432E+02 -.834E+02 0.107E+03   0.601E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   -.596E-05 -.128E-03 -.331E-03
   -.396E+02 -.894E+02 0.716E+02   0.562E+02 0.101E+03 -.990E+02   -.166E+02 -.117E+02 0.274E+02   -.445E-04 -.558E-05 0.262E-03
   -.519E+02 -.121E+03 0.128E+03   0.695E+02 0.131E+03 -.154E+03   -.176E+02 -.965E+01 0.256E+02   0.160E-03 0.863E-04 -.322E-03
   0.455E+02 0.738E+02 -.126E+03   -.630E+02 -.820E+02 0.152E+03   0.175E+02 0.824E+01 -.267E+02   -.144E-04 -.365E-04 0.745E-03
   0.666E+02 0.137E+03 -.744E+02   -.840E+02 -.148E+03 0.102E+03   0.174E+02 0.107E+02 -.278E+02   0.341E-04 -.820E-04 -.164E-03
   0.423E+02 0.768E+02 -.896E+02   -.597E+02 -.859E+02 0.117E+03   0.174E+02 0.909E+01 -.276E+02   0.192E-03 0.251E-04 -.709E-03
   -.939E+02 -.578E+01 0.897E+02   0.112E+03 -.342E+01 -.117E+03   -.178E+02 0.919E+01 0.272E+02   -.245E-03 0.145E-03 0.988E-03
   -.147E+03 -.105E+02 0.642E+02   0.166E+03 0.161E+01 -.916E+02   -.186E+02 0.889E+01 0.274E+02   0.771E-04 0.457E-04 -.268E-03
   -.923E+02 -.122E+01 0.129E+03   0.109E+03 -.850E+01 -.155E+03   -.171E+02 0.973E+01 0.264E+02   0.125E-03 0.693E-04 -.556E-03
   0.876E+02 0.249E+00 -.107E+03   -.104E+03 0.105E+02 0.135E+03   0.163E+02 -.107E+02 -.272E+02   0.121E-03 0.103E-03 0.658E-03
   0.116E+03 0.908E+01 -.129E+03   -.132E+03 0.233E+01 0.155E+03   0.161E+02 -.114E+02 -.262E+02   -.106E-03 0.127E-03 0.614E-04
   0.921E+02 0.735E+01 -.690E+02   -.109E+03 0.252E+01 0.970E+02   0.173E+02 -.987E+01 -.280E+02   -.533E-04 -.582E-04 -.153E-03
   0.520E+02 -.784E+02 0.897E+02   -.529E+02 0.985E+02 -.117E+03   0.946E+00 -.200E+02 0.272E+02   -.391E-05 -.285E-03 0.989E-03
   0.826E+02 -.122E+03 0.642E+02   -.843E+02 0.143E+03 -.916E+02   0.161E+01 -.206E+02 0.274E+02   -.776E-04 0.447E-04 -.267E-03
   0.472E+02 -.793E+02 0.129E+03   -.473E+02 0.990E+02 -.155E+03   0.142E+00 -.197E+02 0.264E+02   -.122E-03 0.736E-04 -.556E-03
   -.440E+02 0.757E+02 -.107E+03   0.429E+02 -.952E+02 0.135E+03   0.113E+01 0.195E+02 -.272E+02   -.150E-03 0.523E-04 0.658E-03
   -.657E+02 0.956E+02 -.129E+03   0.638E+02 -.115E+03 0.155E+03   0.185E+01 0.196E+02 -.262E+02   -.569E-04 -.158E-03 0.631E-04
   -.524E+02 0.761E+02 -.690E+02   0.525E+02 -.960E+02 0.970E+02   -.107E+00 0.199E+02 -.280E+02   0.771E-04 -.166E-04 -.153E-03
   0.420E+02 0.842E+02 0.897E+02   -.588E+02 -.951E+02 -.117E+03   0.169E+02 0.108E+02 0.272E+02   0.248E-03 0.140E-03 0.989E-03
   0.644E+02 0.133E+03 0.642E+02   -.815E+02 -.144E+03 -.916E+02   0.170E+02 0.117E+02 0.274E+02   -.703E-06 -.898E-04 -.269E-03
   0.451E+02 0.805E+02 0.129E+03   -.621E+02 -.905E+02 -.155E+03   0.170E+02 0.997E+01 0.264E+02   -.318E-05 -.143E-03 -.557E-03
   -.436E+02 -.760E+02 -.107E+03   0.610E+02 0.847E+02 0.135E+03   -.174E+02 -.876E+01 -.272E+02   0.295E-04 -.156E-03 0.658E-03
   -.499E+02 -.105E+03 -.129E+03   0.678E+02 0.113E+03 0.155E+03   -.179E+02 -.820E+01 -.262E+02   0.164E-03 0.288E-04 0.621E-04
   -.397E+02 -.835E+02 -.690E+02   0.569E+02 0.935E+02 0.970E+02   -.172E+02 -.101E+02 -.280E+02   -.235E-04 0.738E-04 -.153E-03
   -.633E+02 -.239E+02 0.511E+00   0.891E+02 0.431E+02 -.465E+00   -.257E+02 -.192E+02 -.453E-01   -.189E-04 0.108E-03 0.126E-03
   -.667E+02 -.219E+02 -.344E+02   0.925E+02 0.410E+02 0.345E+02   -.258E+02 -.191E+02 -.843E-01   -.162E-03 -.525E-04 -.131E-03
   -.678E+02 -.183E+02 0.353E+02   0.937E+02 0.372E+02 -.353E+02   -.259E+02 -.189E+02 0.529E-02   -.189E-03 -.663E-04 0.584E-05
   0.638E+02 0.238E+02 -.172E+02   -.896E+02 -.428E+02 0.172E+02   0.258E+02 0.191E+02 0.251E-01   -.215E-03 -.287E-03 0.699E-03
   0.543E+02 0.176E+02 -.221E+01   -.782E+02 -.393E+02 0.226E+01   0.239E+02 0.217E+02 -.534E-01   -.302E-03 -.703E-04 -.198E-03
   0.631E+02 0.230E+02 0.180E+02   -.888E+02 -.421E+02 -.177E+02   0.257E+02 0.191E+02 -.260E+00   -.192E-03 -.233E-03 -.556E-03
   0.524E+02 -.429E+02 0.511E+00   -.819E+02 0.556E+02 -.465E+00   0.295E+02 -.127E+02 -.452E-01   -.842E-04 -.702E-04 0.126E-03
   0.523E+02 -.468E+02 -.344E+02   -.818E+02 0.596E+02 0.345E+02   0.295E+02 -.128E+02 -.843E-01   0.126E-03 -.115E-03 -.131E-03
   0.498E+02 -.495E+02 0.353E+02   -.791E+02 0.626E+02 -.353E+02   0.294E+02 -.130E+02 0.524E-02   0.151E-03 -.132E-03 0.567E-05
   -.525E+02 0.434E+02 -.172E+02   0.819E+02 -.562E+02 0.172E+02   -.294E+02 0.128E+02 0.251E-01   0.357E-03 -.431E-04 0.700E-03
   -.424E+02 0.382E+02 -.221E+01   0.732E+02 -.481E+02 0.226E+01   -.308E+02 0.984E+01 -.534E-01   0.212E-03 -.227E-03 -.198E-03
   -.515E+02 0.432E+02 0.180E+02   0.809E+02 -.559E+02 -.177E+02   -.294E+02 0.127E+02 -.260E+00   0.298E-03 -.502E-04 -.555E-03
   0.109E+02 0.668E+02 0.511E+00   -.720E+01 -.987E+02 -.465E+00   -.373E+01 0.319E+02 -.452E-01   0.104E-03 -.372E-04 0.126E-03
   0.144E+02 0.687E+02 -.344E+02   -.107E+02 -.101E+03 0.345E+02   -.364E+01 0.319E+02 -.843E-01   0.377E-04 0.167E-03 -.131E-03
   0.180E+02 0.679E+02 0.353E+02   -.146E+02 -.998E+02 -.353E+02   -.341E+01 0.319E+02 0.535E-02   0.380E-04 0.197E-03 0.590E-05
   -.113E+02 -.672E+02 -.172E+02   0.770E+01 0.990E+02 0.172E+02   0.363E+01 -.318E+02 0.251E-01   -.141E-03 0.331E-03 0.699E-03
   -.119E+02 -.558E+02 -.221E+01   0.504E+01 0.874E+02 0.226E+01   0.687E+01 -.316E+02 -.534E-01   0.913E-04 0.297E-03 -.199E-03
   -.116E+02 -.662E+02 0.180E+02   0.794E+01 0.980E+02 -.177E+02   0.369E+01 -.318E+02 -.260E+00   -.106E-03 0.283E-03 -.555E-03
   -.860E+02 0.132E+02 0.313E+01   0.114E+03 0.158E+01 -.382E+01   -.285E+02 -.148E+02 0.682E+00   -.506E-04 0.109E-04 0.126E-03
   -.881E+02 0.175E+02 -.236E+02   0.117E+03 -.258E+01 0.220E+02   -.285E+02 -.149E+02 0.165E+01   -.319E-04 -.880E-04 -.607E-04
   -.903E+02 0.203E+02 0.295E+02   0.119E+03 -.542E+01 -.293E+02   -.287E+02 -.149E+02 -.234E+00   -.990E-04 -.179E-03 -.634E-04
   0.861E+02 -.127E+02 -.150E+02   -.115E+03 -.208E+01 0.141E+02   0.285E+02 0.148E+02 0.952E+00   -.655E-04 0.920E-04 0.786E-03
   0.697E+02 0.808E+01 -.124E+01   -.956E+02 -.243E+02 0.845E+00   0.259E+02 0.162E+02 0.402E+00   0.249E-04 0.612E-05 -.185E-03
   0.854E+02 -.120E+02 0.222E+02   -.114E+03 -.287E+01 -.227E+02   0.285E+02 0.148E+02 0.462E+00   -.101E-03 0.120E-03 -.586E-03
   0.315E+02 -.811E+02 0.313E+01   -.586E+02 0.983E+02 -.382E+01   0.270E+02 -.173E+02 0.682E+00   0.158E-04 -.496E-04 0.126E-03
   0.289E+02 -.851E+02 -.236E+02   -.561E+02 0.102E+03 0.220E+02   0.272E+02 -.172E+02 0.165E+01   0.920E-04 0.150E-04 -.603E-04
   0.276E+02 -.884E+02 0.295E+02   -.548E+02 0.106E+03 -.293E+02   0.272E+02 -.174E+02 -.234E+00   0.205E-03 0.220E-05 -.627E-04
   -.320E+02 0.809E+02 -.150E+02   0.591E+02 -.982E+02 0.141E+02   -.271E+02 0.173E+02 0.952E+00   -.470E-04 -.103E-03 0.786E-03
   -.419E+02 0.564E+02 -.124E+01   0.688E+02 -.707E+02 0.845E+00   -.270E+02 0.143E+02 0.402E+00   -.171E-04 0.176E-04 -.185E-03
   -.324E+02 0.800E+02 0.222E+02   0.594E+02 -.972E+02 -.227E+02   -.271E+02 0.172E+02 0.462E+00   -.534E-04 -.148E-03 -.586E-03
   0.544E+02 0.678E+02 0.313E+01   -.558E+02 -.999E+02 -.382E+01   0.142E+01 0.320E+02 0.682E+00   0.349E-04 0.389E-04 0.125E-03
   0.592E+02 0.675E+02 -.236E+02   -.605E+02 -.997E+02 0.220E+02   0.131E+01 0.321E+02 0.165E+01   -.607E-04 0.691E-04 -.602E-04
   0.627E+02 0.681E+02 0.295E+02   -.642E+02 -.100E+03 -.293E+02   0.149E+01 0.323E+02 -.234E+00   -.106E-03 0.174E-03 -.630E-04
   -.541E+02 -.682E+02 -.150E+02   0.555E+02 0.100E+03 0.141E+02   -.144E+01 -.321E+02 0.952E+00   0.112E-03 0.113E-04 0.786E-03
   -.279E+02 -.644E+02 -.124E+01   0.268E+02 0.949E+02 0.846E+00   0.110E+01 -.305E+02 0.402E+00   -.713E-05 -.241E-04 -.185E-03
   -.531E+02 -.680E+02 0.222E+02   0.545E+02 0.100E+03 -.227E+02   -.138E+01 -.321E+02 0.462E+00   0.154E-03 0.267E-04 -.586E-03
   -.118E-03 -.512E-03 0.294E+02   0.817E-04 0.524E-03 -.623E+02   0.372E-04 -.104E-04 0.329E+02   -.497E-06 -.416E-07 0.702E-04
   0.506E-03 -.458E-03 0.106E+03   -.565E-03 0.439E-03 -.138E+03   0.578E-04 0.187E-04 0.326E+02   -.103E-06 0.138E-05 0.554E-04
   0.246E-03 0.489E-03 0.833E+01   -.209E-03 -.519E-03 -.412E+02   -.374E-04 0.284E-04 0.329E+02   -.515E-06 0.933E-07 0.789E-03
   -.975E-04 -.662E-03 -.434E+02   0.387E-04 0.695E-03 0.100E+02   0.631E-04 -.363E-04 0.334E+02   -.141E-05 0.562E-06 0.107E-04
   0.290E-03 0.254E-03 0.484E+02   -.280E-03 -.235E-03 -.811E+02   -.102E-04 -.193E-04 0.328E+02   0.224E-06 0.677E-06 -.744E-03
   0.108E+03 0.484E+02 0.500E+01   -.106E+03 -.492E+02 -.492E+01   -.196E+01 0.762E+00 -.746E-01   0.231E-03 -.165E-03 0.170E-03
   0.116E+03 0.580E+02 -.806E+02   -.114E+03 -.588E+02 0.799E+02   -.185E+01 0.781E+00 0.740E+00   -.289E-04 0.410E-04 0.468E-04
   0.127E+03 0.647E+02 0.101E+03   -.125E+03 -.657E+02 -.100E+03   -.178E+01 0.102E+01 -.980E+00   -.158E-03 -.244E-03 -.212E-03
   -.108E+03 -.479E+02 -.326E+02   0.106E+03 0.487E+02 0.323E+02   0.200E+01 -.765E+00 0.370E+00   0.612E-04 -.430E-03 0.135E-02
   -.145E+03 -.184E+03 -.106E+02   0.142E+03 0.182E+03 0.106E+02   0.302E+01 0.230E+01 -.146E-01   0.340E-03 -.231E-03 -.405E-03
   -.107E+03 -.474E+02 0.422E+02   0.105E+03 0.481E+02 -.417E+02   0.202E+01 -.761E+00 -.495E+00   0.884E-04 -.255E-03 -.109E-02
   -.957E+02 0.689E+02 0.500E+01   0.954E+02 -.668E+02 -.492E+01   0.319E+00 -.208E+01 -.746E-01   0.268E-04 0.283E-03 0.172E-03
   -.108E+03 0.718E+02 -.806E+02   0.108E+03 -.698E+02 0.799E+02   0.251E+00 -.200E+01 0.740E+00   -.192E-04 -.429E-04 0.467E-04
   -.119E+03 0.772E+02 0.101E+03   0.119E+03 -.752E+02 -.100E+03   0.816E-02 -.205E+01 -.980E+00   0.292E-03 -.110E-04 -.214E-03
   0.954E+02 -.694E+02 -.326E+02   -.951E+02 0.673E+02 0.323E+02   -.338E+00 0.212E+01 0.370E+00   0.342E-03 0.268E-03 0.135E-02
   0.232E+03 -.338E+02 -.106E+02   -.228E+03 0.323E+02 0.106E+02   -.350E+01 0.147E+01 -.146E-01   0.308E-04 0.411E-03 -.404E-03
   0.948E+02 -.694E+02 0.422E+02   -.944E+02 0.673E+02 -.417E+02   -.350E+00 0.213E+01 -.495E+00   0.178E-03 0.206E-03 -.110E-02
   -.118E+02 -.117E+03 0.500E+01   0.102E+02 0.116E+03 -.492E+01   0.164E+01 0.131E+01 -.746E-01   -.259E-03 -.119E-03 0.173E-03
   -.795E+01 -.130E+03 -.806E+02   0.635E+01 0.129E+03 0.799E+02   0.160E+01 0.121E+01 0.740E+00   0.467E-04 0.736E-05 0.455E-04
   -.727E+01 -.142E+03 0.101E+03   0.549E+01 0.141E+03 -.100E+03   0.177E+01 0.103E+01 -.980E+00   -.134E-03 0.260E-03 -.212E-03
   0.124E+02 0.117E+03 -.326E+02   -.107E+02 -.116E+03 0.323E+02   -.166E+01 -.135E+01 0.370E+00   -.405E-03 0.162E-03 0.135E-02
   -.867E+02 0.218E+03 -.106E+02   0.862E+02 -.214E+03 0.106E+02   0.480E+00 -.376E+01 -.146E-01   -.371E-03 -.180E-03 -.406E-03
   0.127E+02 0.117E+03 0.422E+02   -.111E+02 -.115E+03 -.417E+02   -.167E+01 -.137E+01 -.495E+00   -.265E-03 0.522E-04 -.110E-02
   -.416E-03 0.719E-03 -.111E+03   0.387E-03 -.702E-03 0.110E+03   0.265E-04 -.160E-04 0.521E+00   0.259E-06 0.237E-06 0.402E-03
   -.504E-03 0.109E-03 0.102E+02   0.505E-03 -.950E-04 -.888E+01   0.327E-05 -.601E-05 -.132E+01   0.752E-07 -.518E-07 0.120E-03
   0.129E-02 0.530E-03 -.317E+02   -.125E-02 -.527E-03 0.321E+02   -.345E-04 -.973E-06 -.374E+00   0.428E-06 -.533E-06 -.615E-03
   -.777E-03 0.200E-03 0.535E+00   0.737E-03 -.196E-03 -.137E+01   0.349E-04 -.121E-04 0.829E+00   -.102E-05 -.103E-05 -.362E-03
   0.585E-03 0.969E-04 0.104E+03   -.603E-03 -.968E-04 -.103E+03   0.115E-04 0.160E-05 -.117E+01   -.121E-07 -.993E-06 -.561E-03
   -.142E-02 0.390E-03 0.720E+02   0.140E-02 -.369E-03 -.719E+02   0.173E-04 -.222E-04 -.137E+00   -.725E-06 -.690E-07 -.132E-02
   -.845E-03 -.732E-03 -.735E+02   0.828E-03 0.714E-03 0.733E+02   0.166E-04 0.186E-04 0.192E+00   0.498E-06 -.289E-06 0.189E-02
   0.832E-03 0.777E-03 -.108E+03   -.831E-03 -.775E-03 0.107E+03   -.751E-05 -.416E-05 0.105E+01   0.557E-06 -.191E-05 -.121E-03
   -.794E-03 0.138E-02 0.206E+01   0.766E-03 -.134E-02 -.119E+01   0.261E-04 -.413E-04 -.872E+00   -.108E-05 -.170E-07 0.491E-03
   0.138E-02 0.104E-03 0.318E+02   -.135E-02 -.122E-03 -.322E+02   -.234E-04 0.189E-04 0.421E+00   0.808E-07 -.261E-06 0.108E-02
   0.229E-03 -.439E-03 -.136E+02   -.220E-03 0.445E-03 0.124E+02   -.113E-04 -.271E-05 0.122E+01   0.620E-07 0.215E-06 -.652E-03
   0.510E-03 0.425E-03 0.112E+03   -.488E-03 -.432E-03 -.111E+03   -.200E-04 0.626E-05 -.507E+00   -.945E-06 -.423E-06 -.273E-03
   0.966E+01 0.415E+02 0.139E+01   -.107E+02 -.408E+02 -.125E+01   0.101E+01 -.745E+00 -.139E+00   0.440E-04 -.915E-04 0.223E-03
   0.147E+02 0.454E+02 -.249E+02   -.156E+02 -.447E+02 0.247E+02   0.970E+00 -.759E+00 0.195E+00   -.203E-03 -.108E-04 0.479E-03
   0.161E+02 0.476E+02 0.279E+02   -.170E+02 -.467E+02 -.273E+02   0.921E+00 -.839E+00 -.542E+00   -.400E-03 -.197E-04 -.504E-03
   -.942E+01 -.414E+02 -.140E+02   0.104E+02 0.406E+02 0.138E+02   -.990E+00 0.789E+00 0.129E+00   -.317E-03 0.449E-03 0.123E-02
   -.387E+02 -.296E+02 -.201E+01   0.409E+02 0.290E+02 0.219E+01   -.219E+01 0.595E+00 -.184E+00   0.105E-03 0.159E-03 -.253E-03
   -.972E+01 -.412E+02 0.177E+02   0.107E+02 0.404E+02 -.173E+02   -.102E+01 0.824E+00 -.363E+00   -.229E-03 0.417E-03 -.897E-03
   -.408E+02 -.124E+02 0.139E+01   0.407E+02 0.112E+02 -.125E+01   0.141E+00 0.125E+01 -.139E+00   0.573E-04 0.841E-04 0.224E-03
   -.467E+02 -.100E+02 -.249E+02   0.465E+02 0.881E+01 0.247E+02   0.173E+00 0.122E+01 0.195E+00   0.112E-03 -.175E-03 0.480E-03
   -.493E+02 -.984E+01 0.279E+02   0.490E+02 0.863E+01 -.273E+02   0.266E+00 0.122E+01 -.542E+00   0.219E-03 -.338E-03 -.504E-03
   0.406E+02 0.126E+02 -.140E+02   -.404E+02 -.113E+02 0.138E+02   -.188E+00 -.125E+01 0.130E+00   -.229E-03 -.498E-03 0.123E-02
   0.450E+02 -.188E+02 -.201E+01   -.456E+02 0.210E+02 0.219E+01   0.579E+00 -.219E+01 -.184E+00   -.189E-03 0.115E-04 -.252E-03
   0.406E+02 0.122E+02 0.177E+02   -.403E+02 -.109E+02 -.173E+02   -.202E+00 -.130E+01 -.363E+00   -.246E-03 -.407E-03 -.899E-03
   0.312E+02 -.291E+02 0.139E+01   -.300E+02 0.296E+02 -.125E+01   -.115E+01 -.501E+00 -.139E+00   -.101E-03 0.849E-05 0.225E-03
   0.320E+02 -.354E+02 -.249E+02   -.309E+02 0.359E+02 0.247E+02   -.114E+01 -.460E+00 0.195E+00   0.929E-04 0.179E-03 0.478E-03
   0.332E+02 -.377E+02 0.279E+02   -.320E+02 0.381E+02 -.273E+02   -.119E+01 -.378E+00 -.542E+00   0.183E-03 0.355E-03 -.504E-03
   -.312E+02 0.289E+02 -.140E+02   0.300E+02 -.293E+02 0.138E+02   0.118E+01 0.463E+00 0.129E+00   0.547E-03 0.516E-04 0.123E-02
   -.624E+01 0.483E+02 -.201E+01   0.463E+01 -.499E+02 0.219E+01   0.161E+01 0.160E+01 -.184E+00   0.841E-04 -.170E-03 -.253E-03
   -.308E+02 0.290E+02 0.177E+02   0.296E+02 -.295E+02 -.173E+02   0.123E+01 0.475E+00 -.363E+00   0.476E-03 -.110E-04 -.898E-03
   0.304E-04 0.430E-04 -.787E+02   -.420E-04 -.452E-04 0.866E+02   0.116E-04 0.183E-05 -.787E+01   -.135E-06 0.325E-07 0.101E-03
   -.525E-04 -.105E-03 -.956E+02   0.737E-04 0.106E-03 0.103E+03   -.206E-04 0.290E-06 -.786E+01   -.176E-06 0.168E-06 -.118E-03
   0.382E-04 0.118E-03 -.732E+02   -.464E-04 -.130E-03 0.811E+02   0.761E-05 0.116E-04 -.785E+01   -.510E-08 0.111E-06 0.212E-04
   -.117E-04 -.101E-03 -.763E+02   0.255E-04 0.105E-03 0.841E+02   -.126E-04 -.478E-05 -.786E+01   -.110E-06 -.613E-07 0.925E-04
   -.285E-04 -.725E-04 -.655E+02   0.422E-04 0.734E-04 0.734E+02   -.163E-04 -.158E-05 -.786E+01   0.580E-07 0.193E-06 -.227E-03
 -----------------------------------------------------------------------------------------------
   -.489E-03 0.319E-03 -.123E+03   0.598E-12 -.628E-12 0.128E-12   0.458E-03 -.248E-03 0.123E+03   0.197E-05 -.888E-05 0.104E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84118      0.68323      0.42304         0.000331      0.002190     -0.001086
      2.82597      0.65350      7.35591        -0.000356     -0.000549     -0.003795
      2.91598      0.71564     14.23123        -0.002372      0.000316     -0.004315
      1.86217      7.53158      6.38152         0.002058      0.002548      0.001237
      2.10187      7.59681     13.26934         0.006869      0.003715     -0.005927
      1.88242      7.55050     20.20021        -0.001787      0.002560     -0.009179
      7.53988      2.11891      0.42305        -0.002052     -0.000799     -0.001084
      7.57323      2.12060      7.35591         0.000642     -0.000030     -0.003801
      7.47440      2.16749     14.23123         0.000909     -0.002206     -0.004318
     -2.67754      6.11930      6.38153        -0.003238      0.000477      0.001203
     -2.85390      6.29428     13.26934        -0.006646      0.004081     -0.005940
     -2.70406      6.12738     20.20021        -0.001324     -0.002819     -0.009164
      3.94718      5.47027      0.42305         0.001725     -0.001390     -0.001076
      3.92904      5.49831      7.35591        -0.000296      0.000583     -0.003775
      3.93785      5.38928     14.23123         0.001461      0.001900     -0.004311
      0.81538      2.89393      6.38152         0.001192     -0.003047      0.001214
      0.75202      2.65373     13.26934        -0.000224     -0.007792     -0.005939
      0.82164      2.86693     20.20021         0.003108      0.000266     -0.009152
      1.94652      7.59585      3.88112        -0.003087     -0.001433      0.010168
      2.13577      7.62566     10.80588        -0.005391     -0.001230      0.003545
      1.93023      7.58027     17.69795        -0.000104      0.001115     -0.003940
      2.90537      0.72702      2.92497        -0.000088     -0.001522     -0.002445
      2.97136      0.75168      9.85781         0.001917      0.000566      0.004097
      2.90419      0.69597     16.73587         0.006476      0.000701      0.003342
     -2.77540      6.16023      3.88113         0.002784     -0.001943      0.010147
     -2.89583      6.30922     10.80588         0.003775     -0.004092      0.003592
     -2.75375      6.15391     17.69795        -0.000912     -0.000650     -0.003941
      7.46986      2.15262      2.92497         0.001360      0.000690     -0.002456
      7.41550      2.19744      9.85782        -0.001459      0.001432      0.004019
      7.49734      2.16711     16.73587        -0.003848      0.005260      0.003333
      0.82887      2.78873      3.88112         0.000301      0.003385      0.010161
      0.76005      2.60995     10.80588         0.001638      0.005308      0.003566
      0.82351      2.81065     17.69795         0.001021     -0.000464     -0.003946
      3.95300      5.39278      2.92497        -0.001287      0.000829     -0.002466
      3.94137      5.32329      9.85782        -0.000520     -0.001925      0.004069
      3.92672      5.40932     16.73587        -0.002624     -0.005960      0.003350
     -0.84668      4.02788      1.67093         0.001115      0.000983      0.000911
     -0.85486      4.04425      8.61516         0.001517      0.004504     -0.000861
     -0.85838      4.05070     15.46129         0.002521      0.001508      0.002787
      5.62036      4.25104      5.13508        -0.008426     -0.004996      0.003524
      5.57905      4.31012     12.03985         0.014577     -0.003180     -0.001561
      5.62066      4.24935     18.94440        -0.007126     -0.001830     -0.002723
      1.71117      5.52521      1.67092        -0.001434      0.000477      0.000924
      1.70108      5.50995      8.61516        -0.004697     -0.000910     -0.000860
      1.69726      5.50368     15.46129        -0.002557      0.001437      0.002792
      3.06047      2.74186      5.13508         0.008529     -0.004798      0.003518
      3.02996      2.67654     12.03985        -0.004583      0.014225     -0.001569
      3.06179      2.74297     18.94439         0.005149     -0.005263     -0.002723
     -0.86450      6.99172      1.67093         0.000298     -0.001476      0.000920
     -0.84623      6.99061      8.61516         0.003138     -0.003611     -0.000856
     -0.83889      6.99044     15.46129         0.000049     -0.002945      0.002803
      5.64741      1.27951      5.13508        -0.000108      0.009785      0.003521
      5.71923      1.28575     12.03985        -0.010040     -0.010979     -0.001566
      5.64579      1.28010     18.94440         0.001974      0.007081     -0.002726
      5.02737      1.02973      1.62957        -0.002499      0.003411     -0.002201
      5.04680      1.02742      8.51120        -0.006730     -0.002189     -0.010812
      5.06030      1.02639     15.48320        -0.000546      0.003516      0.005601
     -0.25051      7.24371      5.07709         0.000777      0.003614     -0.001937
     -0.06504      7.22484     12.01384         0.002111      0.002165      0.005875
     -0.24796      7.24236     18.91215         0.001722      0.000105      0.001612
      6.14670      3.83896      1.62956        -0.001712     -0.003866     -0.002203
      6.13898      3.85693      8.51119         0.005189     -0.004677     -0.010823
      6.13312      3.86915     15.48321        -0.002785     -0.002212      0.005604
     -1.37191      4.43361      5.07708        -0.003523     -0.001140     -0.001940
     -1.44830      4.60367     12.01384        -0.002850      0.000676      0.005877
     -1.37201      4.43650     18.91215        -0.000955      0.001449      0.001615
      3.15417      3.40371      1.62957         0.004210      0.000452     -0.002207
      3.14247      3.38804      8.51119         0.001456      0.006905     -0.010816
      3.13481      3.37686     15.48320         0.003308     -0.001297      0.005601
      1.62241      4.86750      5.07709         0.002743     -0.002467     -0.001936
      1.51334      4.71631     12.01384         0.000828     -0.002806      0.005876
      1.61996      4.86597     18.91215        -0.000791     -0.001580      0.001615
      0.00000     -0.00000      1.89667         0.000001      0.000001     -0.001422
     -4.77608      8.27241     15.82497        -0.000001      0.000000      0.004576
     -0.00000      0.00000      5.36936        -0.000001     -0.000002     -0.007297
      0.00000     -0.00000      8.76084         0.000003     -0.000003      0.015036
     -0.00000      0.00000     19.15868         0.000001     -0.000001      0.002761
      1.19586      2.07085      1.65144         0.001162     -0.003088      0.000186
      1.19170      2.05693      8.50897         0.004034      0.008917     -0.009115
      1.19216      2.02507     15.52985         0.002364      0.001552      0.011692
      3.58186      6.20072      5.08821        -0.001097      0.004545     -0.005348
      3.48152      5.90685     12.03652         0.005914     -0.002527      0.000623
      3.57639      6.19634     18.95200         0.000389      0.005512      0.004228
      7.16082      0.00022      1.65144         0.002089      0.002553      0.000190
      7.17496      0.00358      8.50897        -0.009747     -0.000966     -0.009108
      7.20232      0.01991     15.52985        -0.002526      0.001269      0.011694
      2.39124      0.00163      5.08821        -0.003388     -0.003223     -0.005342
      2.69591      0.06166     12.03652        -0.000763      0.006387      0.000615
      2.39777     -0.00092     18.95200        -0.004968     -0.002420      0.004223
     -3.58060      6.20134      1.65144        -0.003263      0.000533      0.000186
     -3.59058      6.21191      8.50897         0.005709     -0.007950     -0.009115
     -3.61840      6.22743     15.52985         0.000159     -0.002822      0.011697
     -1.19703      2.07006      5.08821         0.004485     -0.001324     -0.005344
     -1.40136      2.30390     12.03652        -0.005139     -0.003848      0.000619
     -1.19809      2.07699     18.95200         0.004577     -0.003093      0.004224
     -0.00000      5.51494      6.81565        -0.000002      0.000001     -0.000928
      0.00000      5.51494     13.80361         0.000004      0.000007      0.014362
     -0.00000      5.51494     20.68016         0.000003      0.000001     -0.003439
      4.77608      2.75746      6.78620        -0.000006     -0.000009     -0.001771
      4.77608      2.75747     13.80023        -0.000006      0.000000     -0.006252
      4.77608      2.75747     20.65875        -0.000000     -0.000001      0.010357
      4.77608      2.75747      3.37747         0.000001     -0.000000     -0.007562
      4.77608      2.75747     10.24345        -0.000005     -0.000004      0.001452
      4.77608      2.75747     17.25601        -0.000003     -0.000008     -0.002990
     -0.00000      5.51494      3.35525         0.000004      0.000001      0.001300
      0.00000      5.51494     10.25266        -0.000002      0.000003     -0.012352
     -0.00000      5.51494     17.21913         0.000002     -0.000002      0.004520
      3.67326      0.25063      1.66225         0.001140      0.003004      0.000648
      3.69368      0.24929      8.57321         0.011388      0.004962      0.008525
      3.70613      0.24976     15.49142         0.008554      0.004395     -0.003063
      1.10467      8.01960      5.11358         0.002544     -0.007196     -0.003749
      1.27813      8.04094     12.03247         0.001198      0.001037     -0.001183
      1.10658      8.02032     18.94274        -0.000226     -0.005778      0.002171
      7.49848      3.05582      1.66225        -0.003159     -0.000530      0.000669
      7.48942      3.07417      8.57321        -0.009865      0.007291      0.008618
      7.48279      3.08472     15.49142        -0.008060      0.005201     -0.003051
     -2.72144      5.21928      5.11358         0.004972      0.005827     -0.003684
     -2.82665      5.35883     12.03247        -0.001644      0.000578     -0.001220
     -2.72303      5.22058     18.94274         0.005127      0.002675      0.002151
      3.15650      4.96596      1.66225         0.002062     -0.002469      0.000662
      3.14514      4.94894      8.57321        -0.001348     -0.012295      0.008560
      3.13932      4.93793     15.49142        -0.000483     -0.009585     -0.003070
      1.61677      3.30594      5.11358        -0.007517      0.001369     -0.003712
      1.54852      3.14505     12.03247         0.000407     -0.001744     -0.001186
      1.61644      3.30392     18.94274        -0.004879      0.003130      0.002143
     -0.00000      0.00000      6.34716         0.000000     -0.000001      0.003728
      0.00000     -0.00000      9.73632         0.000001      0.000001      0.006981
     -0.00000     -0.00000     20.13781        -0.000000     -0.000001     -0.009565
     -4.77607      8.27241      2.87500         0.000001     -0.000001     -0.000480
     -4.77607      8.27241     16.80483        -0.000002     -0.000001     -0.003691
 -----------------------------------------------------------------------------------
    total drift:                               -0.000029      0.000062      0.017592


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85121340 eV

  energy  without entropy=     -926.85121340  energy(sigma->0) =     -926.85121340
 
 d Force = 0.1574243E-03[ 0.919E-04, 0.223E-03]  d Energy = 0.1646683E-03-0.724E-05
 d Force =-0.1522639E+01[-0.152E+01,-0.152E+01]  d Ewald  =-0.1522640E+01 0.539E-06


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60878.85 KBytes
  max/ min on nodes  :       5698.93       4749.36

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.58: real time    9.62


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.46
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.1404709E-02  (-0.6874789E-01)
 number of electron     855.9999993 magnetization 
 augmentation part      122.1729988 magnetization 

 Broyden mixing:
  rms(total) = 0.18047E-01    rms(broyden)= 0.17940E-01
  rms(prec ) = 0.18330E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.25867772
  -Hartree energ DENC   =    -17779.08110292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22730957
  PAW double counting   =    101195.31033887  -101189.42684894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.54508127
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84980885 eV

  energy without entropy =     -926.84980885  energy(sigma->0) =     -926.84980885


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




----------------------------------------- Iteration   44(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.1502598E-02  (-0.1716831E-02)
 number of electron     855.9999993 magnetization 
 augmentation part      122.1723135 magnetization 

 Broyden mixing:
  rms(total) = 0.71644E-02    rms(broyden)= 0.71304E-02
  rms(prec ) = 0.75439E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9435
  0.9435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.25867772
  -Hartree energ DENC   =    -17779.31045056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24533804
  PAW double counting   =    101221.85679813  -101215.97402855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.33454435
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85131145 eV

  energy without entropy =     -926.85131145  energy(sigma->0) =     -926.85131145


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




----------------------------------------- Iteration   44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.26: real time    1.26

 eigenvalue-minimisations  :  4912
 total energy-change (2. order) : 0.1311840E-03  (-0.5231847E-04)
 number of electron     855.9999993 magnetization 
 augmentation part      122.1727040 magnetization 

 Broyden mixing:
  rms(total) = 0.45899E-02    rms(broyden)= 0.45857E-02
  rms(prec ) = 0.48498E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6304
  1.0458  2.2150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.25867772
  -Hartree energ DENC   =    -17779.32871985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24613795
  PAW double counting   =    101226.70551621  -101220.82631204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.31337838
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85118027 eV

  energy without entropy =     -926.85118027  energy(sigma->0) =     -926.85118027


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




----------------------------------------- Iteration   44(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.12: real time    1.13

 eigenvalue-minimisations  :  4153
 total energy-change (2. order) : 0.1760386E-04  (-0.3799239E-04)
 number of electron     855.9999993 magnetization 
 augmentation part      122.1734419 magnetization 

 Broyden mixing:
  rms(total) = 0.15658E-02    rms(broyden)= 0.15634E-02
  rms(prec ) = 0.16580E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3243
  2.1404  0.9162  0.9162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.25867772
  -Hartree energ DENC   =    -17779.35139053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24675261
  PAW double counting   =    101234.03569932  -101228.16356418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.28423572
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85116266 eV

  energy without entropy =     -926.85116266  energy(sigma->0) =     -926.85116266


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




----------------------------------------- Iteration   44(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.96: real time    0.97
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.37: real time    1.37

 eigenvalue-minimisations  :  5488
 total energy-change (2. order) : 0.8882984E-05  (-0.2067563E-05)
 number of electron     855.9999993 magnetization 
 augmentation part      122.1734027 magnetization 

 Broyden mixing:
  rms(total) = 0.80604E-03    rms(broyden)= 0.80578E-03
  rms(prec ) = 0.84735E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4014
  2.1952  0.8918  1.2593  1.2593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.25867772
  -Hartree energ DENC   =    -17779.35967113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24766855
  PAW double counting   =    101234.79199644  -101228.92037853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.27634495
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85115378 eV

  energy without entropy =     -926.85115378  energy(sigma->0) =     -926.85115378


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




----------------------------------------- Iteration   44(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.28: real time    1.29

 eigenvalue-minimisations  :  4971
 total energy-change (2. order) : 0.2245652E-06  (-0.1648728E-05)
 number of electron     855.9999993 magnetization 
 augmentation part      122.1731648 magnetization 

 Broyden mixing:
  rms(total) = 0.38376E-03    rms(broyden)= 0.38324E-03
  rms(prec ) = 0.41004E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3996
  2.3674  1.0488  1.0488  1.2665  1.2665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.25867772
  -Hartree energ DENC   =    -17779.36225795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24828269
  PAW double counting   =    101236.25531794  -101230.38477644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.27329564
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85115355 eV

  energy without entropy =     -926.85115355  energy(sigma->0) =     -926.85115355


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




----------------------------------------- Iteration   44(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.05: real time    1.06

 eigenvalue-minimisations  :  3761
 total energy-change (2. order) :-0.3288733E-08  (-0.4742735E-06)
 number of electron     855.9999993 magnetization 
 augmentation part      122.1731648 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.25867772
  -Hartree energ DENC   =    -17779.35380915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24765084
  PAW double counting   =    101236.33118325  -101230.46084664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.28090770
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85115356 eV

  energy without entropy =     -926.85115356  energy(sigma->0) =     -926.85115356


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




 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 -71.2756       2 -71.5775       3 -71.6652       4 -71.3891       5 -71.9117
       6 -71.2933       7 -71.2756       8 -71.5775       9 -71.6652      10 -71.3891
      11 -71.9117      12 -71.2933      13 -71.2756      14 -71.5775      15 -71.6652
      16 -71.3891      17 -71.9117      18 -71.2933      19 -71.3390      20 -71.9378
      21 -71.3731      22 -71.2527      23 -71.6634      24 -71.5141      25 -71.3390
      26 -71.9378      27 -71.3731      28 -71.2527      29 -71.6634      30 -71.5141
      31 -71.3390      32 -71.9378      33 -71.3731      34 -71.2527      35 -71.6634
      36 -71.5141      37 -71.4892      38 -71.8457      39 -71.8192      40 -71.5993
      41 -72.1790      42 -71.5758      43 -71.4891      44 -71.8457      45 -71.8192
      46 -71.5993      47 -72.1789      48 -71.5758      49 -71.4892      50 -71.8457
      51 -71.8192      52 -71.5993      53 -72.1790      54 -71.5758      55 -71.4712
      56 -71.8117      57 -71.7751      58 -71.5647      59 -72.2907      60 -71.5421
      61 -71.4712      62 -71.8117      63 -71.7751      64 -71.5647      65 -72.2907
      66 -71.5421      67 -71.4712      68 -71.8117      69 -71.7751      70 -71.5647
      71 -72.2907      72 -71.5421      73 -70.9457      74 -71.1671      75 -71.0465
      76 -71.4159      77 -71.0168      78 -44.3497      79 -44.6795      80 -44.6053
      81 -44.4591      82 -45.3038      83 -44.4239      84 -44.3497      85 -44.6795
      86 -44.6053      87 -44.4591      88 -45.3038      89 -44.4239      90 -44.3496
      91 -44.6795      92 -44.6053      93 -44.4591      94 -45.3039      95 -44.4239
      96 -44.8891      97 -45.2074      98 -44.6910      99 -44.7656     100 -45.1279
     101 -44.6237     102 -44.7223     103 -45.2016     104 -44.8325     105 -44.6091
     106 -45.1450     107 -44.7719     108 -86.3072     109 -86.6530     110 -86.6182
     111 -86.4082     112 -87.0111     113 -86.3814     114 -86.3072     115 -86.6531
     116 -86.6182     117 -86.4082     118 -87.0111     119 -86.3814     120 -86.3072
     121 -86.6531     122 -86.6182     123 -86.4082     124 -87.0111     125 -86.3814
     126 -35.7787     127 -36.2531     128 -35.7248     129 -35.6727     130 -35.8078
 
 
 
 E-fermi :   2.2627     XC(G=0):  -9.9334     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4364      2.00000
      2     -36.4357      2.00000
      3     -36.4357      2.00000
      4     -36.3272      2.00000
      5     -36.3091      2.00000
      6     -36.2704      2.00000
      7     -36.2422      2.00000
      8     -35.9967      2.00000
      9     -35.9466      2.00000
     10     -35.8909      2.00000
     11     -35.8897      2.00000
     12     -35.8310      2.00000
     13     -35.8080      2.00000
     14     -35.8050      2.00000
     15     -35.8050      2.00000
     16     -35.8022      2.00000
     17     -35.7419      2.00000
     18     -35.7347      2.00000
     19     -35.7312      2.00000
     20     -35.7312      2.00000
     21     -35.7290      2.00000
     22     -35.5844      2.00000
     23     -35.5816      2.00000
     24     -35.5816      2.00000
     25     -35.5504      2.00000
     26     -35.5477      2.00000
     27     -35.5477      2.00000
     28     -35.4758      2.00000
     29     -35.4731      2.00000
     30     -35.4731      2.00000
     31     -18.6732      2.00000
     32     -18.6732      2.00000
     33     -18.6585      2.00000
     34     -18.4154      2.00000
     35     -18.3646      2.00000
     36     -18.3646      2.00000
     37     -18.3644      2.00000
     38     -18.2955      2.00000
     39     -18.2955      2.00000
     40     -18.1393      2.00000
     41     -18.1128      2.00000
     42     -18.0841      2.00000
     43     -18.0841      2.00000
     44     -18.0540      2.00000
     45     -18.0540      2.00000
     46     -18.0068      2.00000
     47     -17.9251      2.00000
     48     -17.9251      2.00000
     49     -17.7994      2.00000
     50     -17.7402      2.00000
     51     -17.7322      2.00000
     52     -17.7322      2.00000
     53     -17.5987      2.00000
     54     -17.5737      2.00000
     55     -17.5392      2.00000
     56     -17.5312      2.00000
     57     -17.5312      2.00000
     58     -17.4854      2.00000
     59     -17.4854      2.00000
     60     -17.4331      2.00000
     61     -17.4331      2.00000
     62     -17.3924      2.00000
     63     -17.3924      2.00000
     64     -17.3430      2.00000
     65     -17.2882      2.00000
     66     -17.2877      2.00000
     67     -17.2877      2.00000
     68     -17.2473      2.00000
     69     -17.2473      2.00000
     70     -17.2455      2.00000
     71     -17.2342      2.00000
     72     -17.1997      2.00000
     73     -17.1511      2.00000
     74     -17.1236      2.00000
     75     -17.1174      2.00000
     76     -17.1174      2.00000
     77     -17.0931      2.00000
     78     -17.0931      2.00000
     79     -17.0918      2.00000
     80     -17.0507      2.00000
     81     -17.0507      2.00000
     82     -17.0471      2.00000
     83     -17.0196      2.00000
     84     -17.0196      2.00000
     85     -17.0016      2.00000
     86     -17.0016      2.00000
     87     -16.9918      2.00000
     88     -16.9855      2.00000
     89     -16.9855      2.00000
     90     -16.9529      2.00000
     91     -16.9391      2.00000
     92     -16.9391      2.00000
     93     -16.9299      2.00000
     94     -16.9190      2.00000
     95     -16.9032      2.00000
     96     -16.9032      2.00000
     97     -16.8885      2.00000
     98     -16.8885      2.00000
     99     -16.8727      2.00000
    100     -16.8666      2.00000
    101     -16.8615      2.00000
    102     -16.8615      2.00000
    103     -16.8270      2.00000
    104     -16.8270      2.00000
    105     -16.8099      2.00000
    106     -16.8099      2.00000
    107     -16.8083      2.00000
    108     -16.7912      2.00000
    109     -16.7770      2.00000
    110     -16.7689      2.00000
    111     -16.7689      2.00000
    112     -16.7358      2.00000
    113     -16.7304      2.00000
    114     -16.7304      2.00000
    115     -16.7243      2.00000
    116     -16.7147      2.00000
    117     -16.7147      2.00000
    118     -16.7041      2.00000
    119     -16.7041      2.00000
    120     -16.6806      2.00000
    121     -16.6806      2.00000
    122     -16.6434      2.00000
    123     -16.6434      2.00000
    124     -16.6199      2.00000
    125     -16.6140      2.00000
    126     -16.6007      2.00000
    127     -16.6007      2.00000
    128     -16.5862      2.00000
    129     -16.5862      2.00000
    130     -16.5852      2.00000
    131     -16.5087      2.00000
    132     -16.5087      2.00000
    133     -16.4889      2.00000
    134     -16.4696      2.00000
    135     -16.4696      2.00000
    136     -16.4427      2.00000
    137     -16.3866      2.00000
    138     -16.3866      2.00000
    139     -15.8238      2.00000
    140     -15.8238      2.00000
    141     -15.8024      2.00000
    142     -15.7093      2.00000
    143     -15.7092      2.00000
    144     -15.6828      2.00000
    145     -15.5084      2.00000
    146     -15.5084      2.00000
    147     -15.5061      2.00000
    148     -15.4611      2.00000
    149     -15.4385      2.00000
    150     -15.4385      2.00000
    151     -15.4214      2.00000
    152     -15.4149      2.00000
    153     -15.4149      2.00000
    154     -15.3379      2.00000
    155     -15.3298      2.00000
    156     -15.3298      2.00000
    157     -15.2818      2.00000
    158     -15.2697      2.00000
    159     -15.2697      2.00000
    160     -15.2372      2.00000
    161     -15.2360      2.00000
    162     -15.2360      2.00000
    163     -15.2319      2.00000
    164     -15.2041      2.00000
    165     -15.2041      2.00000
    166     -15.1845      2.00000
    167     -15.1824      2.00000
    168     -15.1824      2.00000
    169     -15.1391      2.00000
    170     -15.1391      2.00000
    171     -15.1188      2.00000
    172     -15.1022      2.00000
    173     -15.1022      2.00000
    174     -15.0772      2.00000
    175     -15.0197      2.00000
    176     -15.0158      2.00000
    177     -15.0158      2.00000
    178     -14.9948      2.00000
    179     -14.9948      2.00000
    180     -14.9873      2.00000
    181     -14.9737      2.00000
    182     -14.9737      2.00000
    183     -14.9717      2.00000
    184     -14.9349      2.00000
    185     -14.9025      2.00000
    186     -14.8936      2.00000
    187     -14.8936      2.00000
    188     -14.8775      2.00000
    189     -14.8775      2.00000
    190     -14.8636      2.00000
    191     -14.8003      2.00000
    192     -14.8002      2.00000
    193     -14.7872      2.00000
    194     -14.7134      2.00000
    195     -14.6187      2.00000
    196     -14.5794      2.00000
    197     -14.4942      2.00000
    198      -5.6018      2.00000
    199      -5.3402      2.00000
    200      -5.3402      2.00000
    201      -5.2096      2.00000
    202      -5.1659      2.00000
    203      -5.0121      2.00000
    204      -5.0121      2.00000
    205      -4.9867      2.00000
    206      -4.9608      2.00000
    207      -4.9608      2.00000
    208      -4.8580      2.00000
    209      -4.7763      2.00000
    210      -4.7763      2.00000
    211      -4.7156      2.00000
    212      -4.7156      2.00000
    213      -4.6847      2.00000
    214      -4.6294      2.00000
    215      -4.6294      2.00000
    216      -3.4029      2.00000
    217      -3.4029      2.00000
    218      -3.3952      2.00000
    219      -3.2885      2.00000
    220      -3.1346      2.00000
    221      -3.1346      2.00000
    222      -3.1313      2.00000
    223      -3.1153      2.00000
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    475       9.2030      0.00000
    476       9.2241      0.00000
    477       9.2277      0.00000
    478       9.2378      0.00000
    479       9.2581      0.00000
    480       9.2867      0.00000
    481       9.2931      0.00000
    482       9.3071      0.00000
    483       9.3149      0.00000
    484       9.3278      0.00000
    485       9.3542      0.00000
    486       9.3609      0.00000
    487       9.3723      0.00000
    488       9.3856      0.00000
    489       9.4086      0.00000
    490       9.4191      0.00000
    491       9.4353      0.00000
    492       9.4437      0.00000
    493       9.4709      0.00000
    494       9.4926      0.00000
    495       9.5019      0.00000
    496       9.5136      0.00000
    497       9.5171      0.00000
    498       9.5343      0.00000
    499       9.5392      0.00000
    500       9.5621      0.00000
    501       9.5660      0.00000
    502       9.5762      0.00000
    503       9.5903      0.00000
    504       9.6104      0.00000
    505       9.6202      0.00000
    506       9.6293      0.00000
    507       9.6491      0.00000
    508       9.6560      0.00000
    509       9.6629      0.00000
    510       9.6871      0.00000
    511       9.6884      0.00000
    512       9.7108      0.00000
    513       9.7196      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
 12.340 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.320  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.519   0.026   0.020  10.241  -0.035  -0.026
 -0.065   0.083   0.026  -8.597  -0.053  -0.035  10.346   0.071
 -0.043   0.054   0.020  -0.053  -8.549  -0.026   0.071  10.281
 -0.029   0.037  10.241  -0.035  -0.026 -12.160   0.047   0.036
  0.082  -0.105  -0.035  10.346   0.071   0.047 -12.300  -0.095
  0.054  -0.069  -0.026   0.071  10.281   0.036  -0.095 -12.214
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.081   0.233   0.153  -0.020   0.060   0.040
 -0.087  -0.081   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.233  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16633.52225-16633.53265-15277.66138    -0.00134    -0.00191    -0.00029
  Hartree  5686.29219  5686.28479  6406.77572     0.00026    -0.00043    -0.00014
  E(xc)   -4017.18858 -4017.18875 -4012.29592    -0.00011    -0.00000    -0.00000
  Local   -2183.02793 -2183.01271 -4199.10549    -0.00175     0.00221     0.00053
  n-local -2152.68230 -2152.68164 -2169.19252     0.00114    -0.00015     0.00002
  augment  1156.34060  1156.34269  1158.77266     0.00094     0.00000    -0.00001
  Kinetic 14973.94794 14973.94679 14923.46423    -0.00045     0.00010    -0.00007
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.86054   -49.86167   -49.26291    -0.00130    -0.00018     0.00003
  in kB     -48.75728   -48.75839   -48.17287    -0.00127    -0.00017     0.00003
  external pressure =      -48.56 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.430E+01 0.107E+03   -.111E+03 0.514E+01 -.134E+03   0.175E+02 -.944E+01 0.267E+02   0.205E-03 -.996E-04 -.536E-03
   0.973E+02 0.104E+02 0.712E+02   -.116E+03 -.190E+01 -.986E+02   0.185E+02 -.849E+01 0.274E+02   -.794E-03 -.111E-02 0.264E-03
   0.131E+03 0.155E+02 0.128E+03   -.148E+03 -.517E+01 -.154E+03   0.171E+02 -.104E+02 0.256E+02   0.948E-03 -.635E-03 0.597E-03
   -.866E+02 0.251E+01 -.126E+03   0.103E+03 -.136E+02 0.152E+03   -.159E+02 0.110E+02 -.267E+02   -.107E-03 0.251E-03 0.164E-03
   -.152E+03 -.110E+02 -.746E+02   0.170E+03 0.133E+01 0.102E+03   -.180E+02 0.972E+01 -.278E+02   0.375E-03 0.121E-03 -.800E-03
   -.877E+02 -.172E+01 -.895E+02   0.104E+03 -.878E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   0.232E-03 0.158E-04 -.227E-03
   -.506E+02 0.791E+02 0.107E+03   0.512E+02 -.990E+02 -.134E+03   -.563E+00 0.199E+02 0.267E+02   -.163E-04 0.225E-03 -.537E-03
   -.577E+02 0.791E+02 0.712E+02   0.596E+02 -.994E+02 -.986E+02   -.191E+01 0.203E+02 0.274E+02   0.136E-02 -.131E-03 0.264E-03
   -.789E+02 0.106E+03 0.128E+03   0.785E+02 -.126E+03 -.154E+03   0.402E+00 0.200E+02 0.256E+02   0.750E-04 0.114E-02 0.597E-03
   0.411E+02 -.763E+02 -.126E+03   -.395E+02 0.955E+02 0.152E+03   -.161E+01 -.193E+02 -.267E+02   -.163E-03 -.218E-03 0.163E-03
   0.857E+02 -.126E+03 -.746E+02   -.863E+02 0.147E+03 0.102E+03   0.585E+00 -.205E+02 -.278E+02   -.291E-03 0.265E-03 -.798E-03
   0.453E+02 -.751E+02 -.895E+02   -.445E+02 0.946E+02 0.117E+03   -.814E+00 -.196E+02 -.276E+02   -.130E-03 0.195E-03 -.225E-03
   -.432E+02 -.834E+02 0.107E+03   0.601E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   -.188E-03 -.127E-03 -.537E-03
   -.397E+02 -.895E+02 0.712E+02   0.563E+02 0.101E+03 -.986E+02   -.166E+02 -.118E+02 0.274E+02   -.567E-03 0.124E-02 0.265E-03
   -.520E+02 -.121E+03 0.128E+03   0.695E+02 0.131E+03 -.154E+03   -.175E+02 -.966E+01 0.256E+02   -.102E-02 -.503E-03 0.596E-03
   0.455E+02 0.737E+02 -.126E+03   -.630E+02 -.820E+02 0.152E+03   0.175E+02 0.825E+01 -.267E+02   0.270E-03 -.334E-04 0.165E-03
   0.666E+02 0.137E+03 -.746E+02   -.840E+02 -.148E+03 0.102E+03   0.174E+02 0.107E+02 -.278E+02   -.842E-04 -.385E-03 -.798E-03
   0.423E+02 0.768E+02 -.895E+02   -.597E+02 -.859E+02 0.117E+03   0.174E+02 0.909E+01 -.276E+02   -.104E-03 -.209E-03 -.226E-03
   -.939E+02 -.575E+01 0.894E+02   0.112E+03 -.344E+01 -.117E+03   -.178E+02 0.919E+01 0.272E+02   0.166E-03 -.138E-03 0.154E-03
   -.147E+03 -.107E+02 0.645E+02   0.166E+03 0.174E+01 -.919E+02   -.186E+02 0.892E+01 0.274E+02   -.559E-03 -.780E-03 -.800E-05
   -.922E+02 -.119E+01 0.129E+03   0.109E+03 -.853E+01 -.155E+03   -.171E+02 0.972E+01 0.264E+02   0.903E-04 0.304E-03 -.188E-03
   0.876E+02 0.252E+00 -.108E+03   -.104E+03 0.105E+02 0.135E+03   0.163E+02 -.107E+02 -.272E+02   0.111E-03 -.177E-03 0.525E-03
   0.116E+03 0.899E+01 -.129E+03   -.132E+03 0.239E+01 0.155E+03   0.160E+02 -.114E+02 -.262E+02   0.103E-02 -.514E-03 -.592E-03
   0.921E+02 0.731E+01 -.687E+02   -.109E+03 0.252E+01 0.967E+02   0.174E+02 -.982E+01 -.280E+02   -.370E-03 -.102E-02 -.866E-04
   0.519E+02 -.784E+02 0.894E+02   -.529E+02 0.984E+02 -.117E+03   0.949E+00 -.200E+02 0.272E+02   0.374E-04 0.212E-03 0.156E-03
   0.828E+02 -.122E+03 0.645E+02   -.844E+02 0.143E+03 -.919E+02   0.157E+01 -.206E+02 0.274E+02   0.955E-03 -.941E-04 -.927E-05
   0.471E+02 -.792E+02 0.129E+03   -.473E+02 0.989E+02 -.155E+03   0.146E+00 -.197E+02 0.264E+02   -.308E-03 -.749E-04 -.187E-03
   -.440E+02 0.757E+02 -.108E+03   0.429E+02 -.952E+02 0.135E+03   0.111E+01 0.195E+02 -.272E+02   0.984E-04 0.185E-03 0.523E-03
   -.656E+02 0.957E+02 -.129E+03   0.638E+02 -.115E+03 0.155E+03   0.183E+01 0.196E+02 -.262E+02   -.672E-04 0.115E-02 -.594E-03
   -.524E+02 0.761E+02 -.687E+02   0.526E+02 -.961E+02 0.967E+02   -.174E+00 0.199E+02 -.280E+02   0.107E-02 0.190E-03 -.861E-04
   0.420E+02 0.842E+02 0.894E+02   -.588E+02 -.950E+02 -.117E+03   0.169E+02 0.108E+02 0.272E+02   -.203E-03 -.738E-04 0.155E-03
   0.643E+02 0.133E+03 0.645E+02   -.813E+02 -.144E+03 -.919E+02   0.170E+02 0.116E+02 0.274E+02   -.396E-03 0.876E-03 -.100E-04
   0.451E+02 0.804E+02 0.129E+03   -.620E+02 -.904E+02 -.155E+03   0.170E+02 0.997E+01 0.264E+02   0.216E-03 -.231E-03 -.190E-03
   -.436E+02 -.760E+02 -.108E+03   0.610E+02 0.847E+02 0.135E+03   -.174E+02 -.877E+01 -.272E+02   -.211E-03 -.729E-05 0.522E-03
   -.500E+02 -.105E+03 -.129E+03   0.679E+02 0.113E+03 0.155E+03   -.179E+02 -.821E+01 -.262E+02   -.959E-03 -.633E-03 -.591E-03
   -.397E+02 -.835E+02 -.687E+02   0.569E+02 0.936E+02 0.967E+02   -.172E+02 -.101E+02 -.280E+02   -.696E-03 0.828E-03 -.852E-04
   -.633E+02 -.240E+02 0.424E+00   0.891E+02 0.431E+02 -.380E+00   -.257E+02 -.192E+02 -.424E-01   -.245E-03 -.115E-03 -.210E-04
   -.667E+02 -.220E+02 -.346E+02   0.925E+02 0.412E+02 0.347E+02   -.258E+02 -.192E+02 -.102E+00   -.161E-02 0.675E-03 -.482E-03
   -.679E+02 -.185E+02 0.356E+02   0.938E+02 0.374E+02 -.356E+02   -.259E+02 -.190E+02 0.632E-02   -.177E-02 0.730E-03 0.575E-03
   0.640E+02 0.239E+02 -.175E+02   -.898E+02 -.430E+02 0.175E+02   0.258E+02 0.191E+02 0.500E-01   0.404E-03 0.572E-03 0.872E-04
   0.543E+02 0.176E+02 -.208E+01   -.782E+02 -.393E+02 0.213E+01   0.239E+02 0.217E+02 -.464E-01   -.403E-03 0.178E-03 -.229E-03
   0.633E+02 0.232E+02 0.182E+02   -.890E+02 -.423E+02 -.179E+02   0.257E+02 0.191E+02 -.274E+00   0.456E-03 0.519E-03 -.157E-03
   0.524E+02 -.429E+02 0.424E+00   -.819E+02 0.556E+02 -.380E+00   0.295E+02 -.127E+02 -.423E-01   0.222E-03 -.155E-03 -.204E-04
   0.524E+02 -.467E+02 -.346E+02   -.820E+02 0.595E+02 0.347E+02   0.295E+02 -.128E+02 -.102E+00   0.219E-03 -.173E-02 -.483E-03
   0.499E+02 -.496E+02 0.356E+02   -.793E+02 0.625E+02 -.356E+02   0.294E+02 -.130E+02 0.623E-02   0.252E-03 -.190E-02 0.576E-03
   -.528E+02 0.435E+02 -.175E+02   0.822E+02 -.563E+02 0.175E+02   -.294E+02 0.128E+02 0.501E-01   -.697E-03 0.644E-04 0.855E-04
   -.424E+02 0.382E+02 -.208E+01   0.731E+02 -.481E+02 0.213E+01   -.308E+02 0.985E+01 -.464E-01   0.457E-04 -.438E-03 -.229E-03
   -.517E+02 0.432E+02 0.182E+02   0.811E+02 -.559E+02 -.179E+02   -.294E+02 0.127E+02 -.274E+00   -.678E-03 0.135E-03 -.157E-03
   0.109E+02 0.669E+02 0.424E+00   -.718E+01 -.987E+02 -.379E+00   -.373E+01 0.319E+02 -.423E-01   0.241E-04 0.269E-03 -.216E-04
   0.143E+02 0.688E+02 -.346E+02   -.106E+02 -.101E+03 0.347E+02   -.370E+01 0.319E+02 -.102E+00   0.139E-02 0.106E-02 -.483E-03
   0.180E+02 0.680E+02 0.356E+02   -.145E+02 -.100E+03 -.356E+02   -.346E+01 0.319E+02 0.639E-02   0.152E-02 0.117E-02 0.576E-03
   -.113E+02 -.674E+02 -.175E+02   0.765E+01 0.993E+02 0.175E+02   0.363E+01 -.318E+02 0.501E-01   0.293E-03 -.637E-03 0.864E-04
   -.119E+02 -.558E+02 -.208E+01   0.506E+01 0.874E+02 0.213E+01   0.686E+01 -.316E+02 -.465E-01   0.356E-03 0.258E-03 -.228E-03
   -.116E+02 -.664E+02 0.182E+02   0.788E+01 0.982E+02 -.179E+02   0.369E+01 -.318E+02 -.274E+00   0.223E-03 -.655E-03 -.156E-03
   -.860E+02 0.132E+02 0.306E+01   0.115E+03 0.153E+01 -.374E+01   -.285E+02 -.148E+02 0.681E+00   -.211E-04 -.266E-03 0.827E-04
   -.882E+02 0.174E+02 -.237E+02   0.117E+03 -.243E+01 0.221E+02   -.285E+02 -.149E+02 0.166E+01   -.383E-03 0.279E-03 -.109E-02
   -.905E+02 0.201E+02 0.298E+02   0.119E+03 -.522E+01 -.295E+02   -.287E+02 -.149E+02 -.234E+00   -.323E-03 -.801E-04 0.810E-03
   0.861E+02 -.127E+02 -.152E+02   -.115E+03 -.207E+01 0.143E+02   0.286E+02 0.148E+02 0.953E+00   0.208E-05 0.359E-03 0.478E-03
   0.698E+02 0.785E+01 -.124E+01   -.957E+02 -.241E+02 0.866E+00   0.259E+02 0.162E+02 0.384E+00   0.484E-03 -.615E-03 0.393E-03
   0.854E+02 -.119E+02 0.224E+02   -.114E+03 -.292E+01 -.228E+02   0.285E+02 0.148E+02 0.464E+00   0.136E-04 0.465E-03 -.329E-03
   0.315E+02 -.811E+02 0.306E+01   -.586E+02 0.984E+02 -.374E+01   0.270E+02 -.173E+02 0.681E+00   0.242E-03 0.113E-03 0.827E-04
   0.290E+02 -.851E+02 -.237E+02   -.562E+02 0.102E+03 0.221E+02   0.272E+02 -.172E+02 0.166E+01   -.543E-04 -.469E-03 -.109E-02
   0.278E+02 -.884E+02 0.298E+02   -.551E+02 0.106E+03 -.295E+02   0.272E+02 -.174E+02 -.234E+00   0.231E-03 -.241E-03 0.811E-03
   -.320E+02 0.810E+02 -.152E+02   0.591E+02 -.983E+02 0.143E+02   -.271E+02 0.173E+02 0.953E+00   -.312E-03 -.178E-03 0.478E-03
   -.417E+02 0.565E+02 -.124E+01   0.687E+02 -.708E+02 0.867E+00   -.270E+02 0.143E+02 0.384E+00   0.291E-03 0.725E-03 0.394E-03
   -.324E+02 0.800E+02 0.224E+02   0.595E+02 -.972E+02 -.228E+02   -.271E+02 0.172E+02 0.464E+00   -.410E-03 -.221E-03 -.331E-03
   0.545E+02 0.679E+02 0.306E+01   -.559E+02 -.999E+02 -.374E+01   0.146E+01 0.320E+02 0.681E+00   -.220E-03 0.151E-03 0.834E-04
   0.591E+02 0.677E+02 -.237E+02   -.604E+02 -.998E+02 0.221E+02   0.129E+01 0.321E+02 0.166E+01   0.432E-03 0.189E-03 -.109E-02
   0.626E+02 0.683E+02 0.298E+02   -.641E+02 -.101E+03 -.295E+02   0.148E+01 0.323E+02 -.234E+00   0.910E-04 0.319E-03 0.810E-03
   -.541E+02 -.682E+02 -.152E+02   0.555E+02 0.100E+03 0.143E+02   -.146E+01 -.321E+02 0.953E+00   0.310E-03 -.181E-03 0.477E-03
   -.281E+02 -.644E+02 -.124E+01   0.270E+02 0.949E+02 0.867E+00   0.113E+01 -.305E+02 0.384E+00   -.774E-03 -.112E-03 0.393E-03
   -.530E+02 -.680E+02 0.224E+02   0.544E+02 0.100E+03 -.228E+02   -.140E+01 -.321E+02 0.464E+00   0.397E-03 -.242E-03 -.329E-03
   -.124E-03 -.521E-03 0.293E+02   0.868E-04 0.527E-03 -.622E+02   0.378E-04 -.407E-05 0.329E+02   -.693E-06 0.202E-06 -.876E-04
   0.517E-03 -.496E-03 0.106E+03   -.587E-03 0.482E-03 -.139E+03   0.685E-04 0.103E-04 0.325E+02   -.719E-07 0.165E-05 0.273E-02
   0.269E-03 0.463E-03 0.807E+01   -.220E-03 -.485E-03 -.410E+02   -.508E-04 0.197E-04 0.329E+02   -.123E-06 0.277E-06 0.685E-03
   -.200E-03 -.651E-03 -.439E+02   0.133E-03 0.687E-03 0.106E+02   0.709E-04 -.389E-04 0.334E+02   -.534E-06 0.852E-06 0.128E-03
   0.236E-03 0.216E-03 0.484E+02   -.224E-03 -.200E-03 -.812E+02   -.103E-04 -.147E-04 0.328E+02   -.900E-07 0.216E-06 -.217E-02
   0.108E+03 0.485E+02 0.490E+01   -.106E+03 -.492E+02 -.482E+01   -.195E+01 0.759E+00 -.749E-01   0.182E-04 0.273E-03 0.181E-03
   0.116E+03 0.580E+02 -.813E+02   -.114E+03 -.588E+02 0.806E+02   -.185E+01 0.787E+00 0.746E+00   0.225E-03 0.198E-03 -.470E-03
   0.127E+03 0.645E+02 0.102E+03   -.125E+03 -.655E+02 -.101E+03   -.178E+01 0.103E+01 -.991E+00   0.245E-03 0.114E-03 0.726E-03
   -.108E+03 -.478E+02 -.330E+02   0.106E+03 0.486E+02 0.326E+02   0.200E+01 -.767E+00 0.370E+00   -.130E-03 -.718E-04 0.115E-02
   -.145E+03 -.184E+03 -.103E+02   0.142E+03 0.182E+03 0.103E+02   0.302E+01 0.229E+01 -.172E-01   -.289E-03 0.326E-05 -.470E-03
   -.108E+03 -.473E+02 0.423E+02   0.105E+03 0.481E+02 -.418E+02   0.202E+01 -.759E+00 -.491E+00   0.145E-03 0.224E-03 -.103E-02
   -.958E+02 0.689E+02 0.490E+01   0.954E+02 -.668E+02 -.482E+01   0.319E+00 -.207E+01 -.748E-01   -.245E-03 -.119E-03 0.183E-03
   -.108E+03 0.717E+02 -.813E+02   0.108E+03 -.698E+02 0.806E+02   0.244E+00 -.200E+01 0.746E+00   -.282E-03 0.983E-04 -.472E-03
   -.119E+03 0.774E+02 0.102E+03   0.119E+03 -.754E+02 -.101E+03   0.173E-02 -.206E+01 -.991E+00   -.223E-03 0.159E-03 0.725E-03
   0.953E+02 -.695E+02 -.330E+02   -.950E+02 0.674E+02 0.326E+02   -.337E+00 0.212E+01 0.370E+00   0.129E-03 -.754E-04 0.115E-02
   0.232E+03 -.340E+02 -.103E+02   -.228E+03 0.325E+02 0.103E+02   -.350E+01 0.147E+01 -.172E-01   0.142E-03 -.250E-03 -.471E-03
   0.947E+02 -.694E+02 0.423E+02   -.944E+02 0.673E+02 -.418E+02   -.352E+00 0.213E+01 -.491E+00   -.266E-03 0.126E-04 -.103E-02
   -.118E+02 -.117E+03 0.490E+01   0.102E+02 0.116E+03 -.482E+01   0.163E+01 0.131E+01 -.748E-01   0.227E-03 -.153E-03 0.182E-03
   -.793E+01 -.130E+03 -.813E+02   0.633E+01 0.129E+03 0.806E+02   0.161E+01 0.121E+01 0.746E+00   0.565E-04 -.294E-03 -.472E-03
   -.750E+01 -.142E+03 0.102E+03   0.572E+01 0.141E+03 -.101E+03   0.178E+01 0.103E+01 -.991E+00   -.247E-04 -.271E-03 0.726E-03
   0.125E+02 0.117E+03 -.330E+02   -.108E+02 -.116E+03 0.326E+02   -.166E+01 -.135E+01 0.370E+00   0.999E-06 0.148E-03 0.115E-02
   -.866E+02 0.218E+03 -.103E+02   0.861E+02 -.214E+03 0.103E+02   0.477E+00 -.376E+01 -.172E-01   0.147E-03 0.248E-03 -.471E-03
   0.128E+02 0.117E+03 0.423E+02   -.111E+02 -.115E+03 -.418E+02   -.167E+01 -.137E+01 -.491E+00   0.122E-03 -.237E-03 -.103E-02
   -.471E-03 0.916E-03 -.111E+03   0.445E-03 -.891E-03 0.111E+03   0.267E-04 -.223E-04 0.513E+00   -.238E-06 -.145E-06 0.576E-04
   -.713E-03 0.605E-04 0.104E+02   0.715E-03 -.532E-04 -.906E+01   0.290E-05 0.317E-06 -.132E+01   -.207E-07 0.174E-06 0.346E-03
   0.128E-02 0.787E-03 -.316E+02   -.124E-02 -.767E-03 0.319E+02   -.361E-04 -.125E-04 -.380E+00   -.154E-07 -.657E-06 -.925E-03
   -.965E-03 0.307E-03 0.511E+00   0.924E-03 -.288E-03 -.133E+01   0.333E-04 -.267E-04 0.811E+00   0.951E-06 -.498E-06 0.454E-03
   0.876E-03 0.962E-04 0.105E+03   -.903E-03 -.104E-03 -.104E+03   0.141E-04 0.696E-05 -.117E+01   0.101E-05 -.308E-06 0.571E-03
   -.133E-02 0.190E-03 0.723E+02   0.132E-02 -.166E-03 -.722E+02   0.143E-04 -.231E-04 -.138E+00   0.659E-06 0.156E-06 -.577E-03
   -.951E-03 -.789E-03 -.741E+02   0.931E-03 0.772E-03 0.739E+02   0.207E-04 0.180E-04 0.198E+00   -.399E-06 -.709E-06 0.101E-02
   0.775E-03 0.106E-02 -.108E+03   -.787E-03 -.105E-02 0.107E+03   -.157E-05 -.166E-04 0.105E+01   0.227E-06 -.193E-06 -.122E-02
   -.665E-03 0.143E-02 0.227E+01   0.634E-03 -.138E-02 -.141E+01   0.263E-04 -.495E-04 -.862E+00   0.123E-05 0.108E-05 -.414E-03
   0.138E-02 0.760E-04 0.315E+02   -.135E-02 -.937E-04 -.319E+02   -.277E-04 0.191E-04 0.428E+00   0.149E-06 -.253E-07 0.146E-02
   0.897E-04 -.442E-03 -.135E+02   -.730E-04 0.451E-03 0.123E+02   -.142E-04 -.536E-05 0.122E+01   -.736E-07 -.849E-06 -.724E-03
   0.310E-03 0.662E-03 0.112E+03   -.276E-03 -.662E-03 -.111E+03   -.237E-04 0.735E-06 -.498E+00   -.495E-06 -.472E-06 -.156E-03
   0.971E+01 0.415E+02 0.132E+01   -.107E+02 -.408E+02 -.118E+01   0.101E+01 -.752E+00 -.140E+00   0.697E-04 0.600E-04 0.171E-04
   0.148E+02 0.452E+02 -.250E+02   -.158E+02 -.445E+02 0.248E+02   0.952E+00 -.729E+00 0.186E+00   0.304E-03 -.528E-04 -.458E-03
   0.162E+02 0.474E+02 0.281E+02   -.171E+02 -.466E+02 -.276E+02   0.902E+00 -.811E+00 -.536E+00   0.377E-03 -.684E-04 0.458E-03
   -.948E+01 -.413E+02 -.141E+02   0.105E+02 0.405E+02 0.140E+02   -.976E+00 0.765E+00 0.108E+00   0.341E-04 0.372E-05 0.274E-03
   -.387E+02 -.299E+02 -.192E+01   0.409E+02 0.293E+02 0.211E+01   -.220E+01 0.631E+00 -.188E+00   0.143E-03 -.234E-03 -.166E-03
   -.979E+01 -.411E+02 0.177E+02   0.108E+02 0.403E+02 -.174E+02   -.101E+01 0.806E+00 -.354E+00   0.115E-03 0.444E-04 -.241E-03
   -.408E+02 -.124E+02 0.133E+01   0.407E+02 0.111E+02 -.118E+01   0.148E+00 0.125E+01 -.140E+00   -.865E-04 0.296E-04 0.171E-04
   -.466E+02 -.979E+01 -.250E+02   0.464E+02 0.860E+01 0.248E+02   0.155E+00 0.119E+01 0.186E+00   -.106E-03 0.290E-03 -.459E-03
   -.491E+02 -.965E+01 0.281E+02   0.489E+02 0.846E+01 -.276E+02   0.251E+00 0.119E+01 -.536E+00   -.130E-03 0.361E-03 0.458E-03
   0.405E+02 0.124E+02 -.141E+02   -.403E+02 -.112E+02 0.140E+02   -.175E+00 -.123E+01 0.108E+00   -.195E-04 0.277E-04 0.275E-03
   0.452E+02 -.185E+02 -.193E+01   -.458E+02 0.207E+02 0.211E+01   0.556E+00 -.222E+01 -.188E+00   0.132E-03 0.240E-03 -.167E-03
   0.405E+02 0.121E+02 0.177E+02   -.403E+02 -.108E+02 -.174E+02   -.192E+00 -.128E+01 -.353E+00   -.958E-04 0.776E-04 -.241E-03
   0.311E+02 -.292E+02 0.132E+01   -.300E+02 0.297E+02 -.118E+01   -.115E+01 -.495E+00 -.140E+00   0.171E-04 -.900E-04 0.171E-04
   0.318E+02 -.354E+02 -.250E+02   -.306E+02 0.359E+02 0.248E+02   -.111E+01 -.460E+00 0.186E+00   -.198E-03 -.238E-03 -.458E-03
   0.329E+02 -.377E+02 0.281E+02   -.318E+02 0.381E+02 -.276E+02   -.115E+01 -.376E+00 -.536E+00   -.247E-03 -.294E-03 0.458E-03
   -.310E+02 0.289E+02 -.141E+02   0.299E+02 -.293E+02 0.140E+02   0.115E+01 0.463E+00 0.108E+00   -.138E-04 -.318E-04 0.275E-03
   -.657E+01 0.484E+02 -.193E+01   0.493E+01 -.500E+02 0.211E+01   0.165E+01 0.159E+01 -.188E+00   -.274E-03 -.670E-05 -.168E-03
   -.307E+02 0.290E+02 0.177E+02   0.295E+02 -.295E+02 -.174E+02   0.121E+01 0.475E+00 -.354E+00   -.196E-04 -.122E-03 -.241E-03
   0.384E-04 0.438E-04 -.787E+02   -.506E-04 -.460E-04 0.866E+02   0.128E-04 0.227E-05 -.786E+01   -.800E-07 0.687E-07 0.848E-04
   -.885E-04 -.103E-03 -.955E+02   0.113E-03 0.100E-03 0.103E+03   -.239E-04 0.277E-05 -.785E+01   -.537E-07 0.114E-06 -.602E-04
   0.416E-04 0.110E-03 -.732E+02   -.506E-04 -.123E-03 0.811E+02   0.874E-05 0.120E-04 -.785E+01   -.360E-07 0.727E-07 -.183E-03
   -.140E-04 -.103E-03 -.763E+02   0.289E-04 0.108E-03 0.841E+02   -.133E-04 -.595E-05 -.785E+01   -.134E-06 0.126E-07 0.132E-03
   -.504E-04 -.709E-04 -.654E+02   0.642E-04 0.716E-04 0.732E+02   -.176E-04 -.917E-06 -.785E+01   0.672E-07 0.243E-06 0.945E-04
 -----------------------------------------------------------------------------------------------
   0.220E-03 0.799E-03 -.123E+03   -.172E-12 -.104E-12 0.000E+00   -.185E-03 -.818E-03 0.123E+03   -.557E-05 -.343E-05 -.732E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84136      0.68316      0.42284        -0.001311      0.007314     -0.001405
      2.82454      0.65175      7.35609         0.003211      0.006085     -0.005084
      2.91690      0.71480     14.23142        -0.006506      0.007612     -0.006181
      1.86209      7.53171      6.38111         0.004510     -0.000891      0.004111
      2.10287      7.59719     13.26878         0.013213      0.003719      0.011473
      1.88274      7.55037     20.20058        -0.003690      0.001260     -0.014628
      7.53986      2.11910      0.42284        -0.005665     -0.004738     -0.001354
      7.57546      2.12024      7.35610        -0.006900     -0.000253     -0.005099
      7.47467      2.16871     14.23142        -0.003339     -0.009457     -0.006209
     -2.67763      6.11917      6.38111        -0.001479      0.004331      0.004104
     -2.85472      6.29496     13.26878        -0.009828      0.009555      0.011441
     -2.70411      6.12773     20.20058         0.000766     -0.003880     -0.014715
      3.94703      5.47015      0.42284         0.006961     -0.002552     -0.001360
      3.92824      5.50042      7.35610         0.003691     -0.005815     -0.005103
      3.93666      5.38891     14.23142         0.009857      0.001843     -0.006183
      0.81554      2.89393      6.38111        -0.003006     -0.003442      0.004085
      0.75185      2.65267     13.26878        -0.003385     -0.013293      0.011436
      0.82137      2.86672     20.20057         0.002948      0.002579     -0.014616
      1.94679      7.59562      3.88045        -0.009435     -0.001792      0.021884
      2.13504      7.62458     10.80588        -0.001405      0.001971     -0.009930
      1.93008      7.58037     17.69813         0.001634     -0.001615     -0.004840
      2.90536      0.72685      2.92487        -0.001395      0.003313     -0.001909
      2.97253      0.75105      9.85788         0.000412      0.006578      0.002175
      2.90365      0.69454     16.73590         0.006588      0.009411      0.007712
     -2.77533      6.16058      3.88045         0.006274     -0.007235      0.021816
     -2.89453      6.30912     10.80588        -0.000988     -0.002247     -0.009860
     -2.75377      6.15372     17.69814         0.000591      0.002267     -0.004888
      7.47001      2.15269      2.92487        -0.002174     -0.002887     -0.001890
      7.41546      2.19876      9.85788        -0.005908     -0.002965      0.002238
      7.49885      2.16737     16.73590        -0.011448      0.001019      0.007666
      0.82853      2.78862      3.88045         0.003173      0.009076      0.021895
      0.75949      2.61112     10.80587         0.002391      0.000227     -0.009929
      0.82368      2.81072     17.69813        -0.002211     -0.000588     -0.004829
      3.95286      5.39288      2.92487         0.003601     -0.000435     -0.001868
      3.94025      5.32259      9.85788         0.005444     -0.003689      0.002094
      3.92574      5.41051     16.73590         0.004855     -0.010415      0.007686
     -0.84692      4.02786      1.67073         0.000363      0.000340      0.001666
     -0.85662      4.04586      8.61490         0.015392      0.012808     -0.003459
     -0.86026      4.05229     15.46178         0.021059      0.011993      0.002853
      5.62053      4.25165      5.13410        -0.022709     -0.016837      0.007791
      5.57864      4.31048     12.03974         0.025751      0.002068     -0.002205
      5.62094      4.24979     18.94504        -0.020322     -0.012083     -0.004674
      1.71131      5.52501      1.67072        -0.000514      0.000145      0.001678
      1.70057      5.50762      8.61490        -0.018817      0.006952     -0.003453
      1.69682      5.50126     15.46178        -0.020922      0.012257      0.002854
      3.05985      2.74171      5.13410         0.025965     -0.011264      0.007789
      3.02985      2.67600     12.03974        -0.014694      0.021256     -0.002217
      3.06126      2.74300     18.94504         0.020648     -0.011583     -0.004670
     -0.86439      6.99194      1.67073         0.000121     -0.000507      0.001688
     -0.84395      6.99134      8.61490         0.003381     -0.019789     -0.003455
     -0.83657      6.99126     15.46178        -0.000128     -0.024282      0.002870
      5.64785      1.27905      5.13410        -0.003221      0.028125      0.007788
      5.71975      1.28593     12.03974        -0.011076     -0.023273     -0.002223
      5.64603      1.27963     18.94505        -0.000319      0.023708     -0.004681
      5.02746      1.02943      1.62957         0.002277      0.013294     -0.002459
      5.04643      1.02821      8.50974         0.003296      0.006004     -0.015913
      5.06026      1.02686     15.48410         0.013066      0.016788      0.008377
     -0.25055      7.24413      5.07677        -0.000595     -0.002356     -0.002496
     -0.06444      7.22410     12.01488        -0.005723      0.009740      0.006504
     -0.24793      7.24273     18.91248        -0.000175     -0.006752      0.002615
      6.14692      3.83918      1.62957        -0.012684     -0.004657     -0.002467
      6.13848      3.85622      8.50973        -0.006764     -0.000194     -0.015910
      6.13273      3.86888     15.48410        -0.021114      0.002955      0.008378
     -1.37225      4.43337      5.07676         0.002364      0.000638     -0.002497
     -1.44795      4.60456     12.01488        -0.005475     -0.009922      0.006510
     -1.37235      4.43634     18.91248         0.005966      0.003225      0.002624
      3.15387      3.40379      1.62957         0.010386     -0.008612     -0.002479
      3.14334      3.38796      8.50973         0.003547     -0.005763     -0.015902
      3.13524      3.37666     15.48410         0.008003     -0.019699      0.008374
      1.62279      4.86733      5.07677        -0.001738      0.001737     -0.002490
      1.51239      4.71617     12.01488         0.011311      0.000217      0.006512
      1.62027      4.86576     18.91248        -0.005806      0.003447      0.002623
      0.00000     -0.00000      1.89642        -0.000000      0.000002      0.001748
     -4.77608      8.27241     15.82711        -0.000001     -0.000001      0.012235
     -0.00000      0.00000      5.36953        -0.000003     -0.000002      0.004037
      0.00000     -0.00000      8.76151         0.000003     -0.000002      0.044019
     -0.00000      0.00000     19.15737         0.000001      0.000002      0.004464
      1.19592      2.07066      1.65126        -0.000928     -0.002214      0.000757
      1.19206      2.05718      8.50824         0.000645      0.005563     -0.002524
      1.19273      2.02445     15.53064         0.000302      0.001466      0.007533
      3.58186      6.20085      5.08801        -0.000378      0.005550     -0.006390
      3.48145      5.90668     12.03665         0.003738     -0.004214      0.000073
      3.57630      6.19618     18.95196         0.000852      0.006590      0.004386
      7.16096      0.00037      1.65126         0.002375      0.000304      0.000755
      7.17456      0.00376      8.50823        -0.005151     -0.002231     -0.002516
      7.20257      0.02071     15.53064        -0.001417     -0.000474      0.007538
      2.39112      0.00156      5.08801        -0.004618     -0.003104     -0.006383
      2.69609      0.06168     12.03665         0.001781      0.005349      0.000067
      2.39795     -0.00093     18.95197        -0.006129     -0.002559      0.004385
     -3.58080      6.20138      1.65126        -0.001462      0.001906      0.000755
     -3.59054      6.21147      8.50823         0.004499     -0.003334     -0.002520
     -3.61922      6.22725     15.53064         0.001113     -0.000990      0.007537
     -1.19691      2.07000      5.08801         0.005003     -0.002446     -0.006385
     -1.40147      2.30405     12.03665        -0.005512     -0.001127      0.000073
     -1.19817      2.07715     18.95196         0.005278     -0.004031      0.004380
     -0.00000      5.51494      6.81473        -0.000000      0.000002      0.007280
      0.00000      5.51494     13.80423         0.000005      0.000008      0.014164
     -0.00000      5.51494     20.68028         0.000004      0.000007     -0.000599
      4.77608      2.75746      6.78527        -0.000007     -0.000008     -0.004302
      4.77608      2.75747     13.80039        -0.000012     -0.000001     -0.007979
      4.77608      2.75747     20.65929         0.000001      0.000001      0.005247
      4.77608      2.75747      3.37655        -0.000000      0.000000     -0.002099
      4.77608      2.75747     10.24274        -0.000013     -0.000003      0.005327
      4.77608      2.75747     17.25675        -0.000004     -0.000003     -0.003273
     -0.00000      5.51494      3.35509         0.000006      0.000001     -0.003358
     -0.00000      5.51494     10.25303         0.000002      0.000003     -0.013324
     -0.00000      5.51494     17.21980         0.000010      0.000000     -0.000495
      3.67326      0.25093      1.66214         0.000106     -0.017045      0.000142
      3.69412      0.24928      8.57264         0.000509      0.003794      0.017183
      3.70682      0.24978     15.49187         0.000190      0.001195     -0.006591
      1.10479      8.01947      5.11318         0.009087     -0.013552     -0.019403
      1.27829      8.04070     12.03260        -0.002661      0.010675     -0.004805
      1.10675      8.02017     18.94309         0.002347     -0.009886      0.006530
      7.49822      3.05567      1.66214         0.014744      0.008581      0.000101
      7.48921      3.07456      8.57264        -0.003516     -0.001415      0.017200
      7.48242      3.08531     15.49187        -0.001046     -0.000415     -0.006515
     -2.72139      5.21945      5.11318         0.007109      0.014631     -0.019321
     -2.82651      5.35909     12.03261        -0.008075     -0.007528     -0.004858
     -2.72297      5.22080     18.94309         0.007281      0.006945      0.006646
      3.15676      4.96581      1.66214        -0.014813      0.008445      0.000089
      3.14490      4.94856      8.57264         0.003048     -0.002349      0.017265
      3.13899      4.93732     15.49187         0.000895     -0.000767     -0.006552
      1.61659      3.30590      5.11318        -0.016312     -0.001179     -0.019387
      1.54823      3.14504     12.03260         0.010669     -0.003185     -0.004776
      1.61622      3.30385     18.94309        -0.009685      0.002950      0.006492
     -0.00000      0.00000      6.34758         0.000000      0.000000     -0.008346
      0.00000     -0.00000      9.73763         0.000000      0.000000     -0.024172
     -0.00000     -0.00000     20.13650        -0.000001     -0.000001     -0.009257
     -4.77607      8.27241      2.87483         0.000001     -0.000000     -0.003601
     -4.77607      8.27241     16.80720        -0.000004      0.000000     -0.014463
 -----------------------------------------------------------------------------------
    total drift:                                0.000030     -0.000022      0.020923


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85115356 eV

  energy  without entropy=     -926.85115356  energy(sigma->0) =     -926.85115356
 
 d Force =-0.7082275E-04[-0.326E-03, 0.184E-03]  d Energy =-0.5984136E-04-0.110E-04
 d Force =-0.3054335E+01[-0.306E+01,-0.305E+01]  d Ewald  =-0.3054340E+01 0.489E-05


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60875.79 KBytes
  max/ min on nodes  :       5698.66       4749.12

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   11.06: real time   11.12


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4122
 total energy-change (2. order) : 0.4430468E-03  (-0.2805589E-01)
 number of electron     855.9999990 magnetization 
 augmentation part      122.1720641 magnetization 

 Broyden mixing:
  rms(total) = 0.11472E-01    rms(broyden)= 0.11403E-01
  rms(prec ) = 0.11653E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48546.21190050
  -Hartree energ DENC   =    -17777.74169293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23491449
  PAW double counting   =    101236.53938936  -101230.66942080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.92625369
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85071051 eV

  energy without entropy =     -926.85071051  energy(sigma->0) =     -926.85071051


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




----------------------------------------- Iteration   45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.6051339E-03  (-0.6952781E-03)
 number of electron     855.9999990 magnetization 
 augmentation part      122.1725608 magnetization 

 Broyden mixing:
  rms(total) = 0.45924E-02    rms(broyden)= 0.45708E-02
  rms(prec ) = 0.48343E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9427
  0.9427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48546.21190050
  -Hartree energ DENC   =    -17777.58148480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22250418
  PAW double counting   =    101219.97305433  -101214.10360383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.07413857
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85131564 eV

  energy without entropy =     -926.85131564  energy(sigma->0) =     -926.85131564


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




----------------------------------------- Iteration   45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.24: real time    1.25

 eigenvalue-minimisations  :  4798
 total energy-change (2. order) : 0.5263039E-04  (-0.2077108E-04)
 number of electron     855.9999990 magnetization 
 augmentation part      122.1722433 magnetization 

 Broyden mixing:
  rms(total) = 0.29364E-02    rms(broyden)= 0.29338E-02
  rms(prec ) = 0.31008E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6281
  1.0449  2.2113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48546.21190050
  -Hartree energ DENC   =    -17777.58076968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22274897
  PAW double counting   =    101216.74266757  -101210.87129813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.07696480
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85126301 eV

  energy without entropy =     -926.85126301  energy(sigma->0) =     -926.85126301


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




----------------------------------------- Iteration   45(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4079
 total energy-change (2. order) : 0.9652285E-05  (-0.1496406E-04)
 number of electron     855.9999990 magnetization 
 augmentation part      122.1716748 magnetization 

 Broyden mixing:
  rms(total) = 0.99447E-03    rms(broyden)= 0.99292E-03
  rms(prec ) = 0.10524E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3304
  2.1320  0.9297  0.9297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48546.21190050
  -Hartree energ DENC   =    -17777.57665304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22305193
  PAW double counting   =    101211.80443837  -101205.92858813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.08585554
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85125336 eV

  energy without entropy =     -926.85125336  energy(sigma->0) =     -926.85125336


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




----------------------------------------- Iteration   45(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.82: real time    0.82
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.22: real time    1.23

 eigenvalue-minimisations  :  4652
 total energy-change (2. order) : 0.3103763E-05  (-0.7372100E-06)
 number of electron     855.9999990 magnetization 
 augmentation part      122.1717106 magnetization 

 Broyden mixing:
  rms(total) = 0.49990E-03    rms(broyden)= 0.49973E-03
  rms(prec ) = 0.52463E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4027
  2.2020  0.8942  1.2573  1.2573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48546.21190050
  -Hartree energ DENC   =    -17777.56757677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22219801
  PAW double counting   =    101211.29629265  -101205.41994915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.09456805
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85125025 eV

  energy without entropy =     -926.85125025  energy(sigma->0) =     -926.85125025


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




----------------------------------------- Iteration   45(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4236
 total energy-change (2. order) :-0.4971953E-06  (-0.6138272E-06)
 number of electron     855.9999990 magnetization 
 augmentation part      122.1717106 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48546.21190050
  -Hartree energ DENC   =    -17777.56353713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22164693
  PAW double counting   =    101210.32499798  -101204.44776109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.09895050
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85125075 eV

  energy without entropy =     -926.85125075  energy(sigma->0) =     -926.85125075


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




 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 -71.2744       2 -71.5769       3 -71.6664       4 -71.3873       5 -71.9131
       6 -71.2926       7 -71.2744       8 -71.5769       9 -71.6664      10 -71.3873
      11 -71.9131      12 -71.2926      13 -71.2743      14 -71.5769      15 -71.6664
      16 -71.3873      17 -71.9131      18 -71.2926      19 -71.3389      20 -71.9399
      21 -71.3724      22 -71.2514      23 -71.6653      24 -71.5139      25 -71.3389
      26 -71.9399      27 -71.3724      28 -71.2514      29 -71.6653      30 -71.5139
      31 -71.3389      32 -71.9399      33 -71.3724      34 -71.2514      35 -71.6653
      36 -71.5139      37 -71.4904      38 -71.8475      39 -71.8211      40 -71.5979
      41 -72.1807      42 -71.5748      43 -71.4904      44 -71.8475      45 -71.8211
      46 -71.5979      47 -72.1807      48 -71.5749      49 -71.4904      50 -71.8475
      51 -71.8211      52 -71.5979      53 -72.1807      54 -71.5749      55 -71.4690
      56 -71.8109      57 -71.7747      58 -71.5632      59 -72.2927      60 -71.5413
      61 -71.4690      62 -71.8109      63 -71.7747      64 -71.5632      65 -72.2927
      66 -71.5413      67 -71.4690      68 -71.8109      69 -71.7747      70 -71.5632
      71 -72.2927      72 -71.5413      73 -70.9446      74 -71.1684      75 -71.0458
      76 -71.4180      77 -71.0156      78 -44.3496      79 -44.6780      80 -44.6041
      81 -44.4587      82 -45.3054      83 -44.4238      84 -44.3496      85 -44.6780
      86 -44.6041      87 -44.4587      88 -45.3054      89 -44.4238      90 -44.3495
      91 -44.6780      92 -44.6041      93 -44.4587      94 -45.3054      95 -44.4238
      96 -44.8889      97 -45.2110      98 -44.6909      99 -44.7637     100 -45.1277
     101 -44.6217     102 -44.7204     103 -45.2023     104 -44.8305     105 -44.6083
     106 -45.1472     107 -44.7724     108 -86.3067     109 -86.6543     110 -86.6201
     111 -86.4074     112 -87.0132     113 -86.3811     114 -86.3067     115 -86.6543
     116 -86.6201     117 -86.4074     118 -87.0132     119 -86.3811     120 -86.3067
     121 -86.6543     122 -86.6201     123 -86.4074     124 -87.0132     125 -86.3811
     126 -35.7801     127 -36.2605     128 -35.7231     129 -35.6719     130 -35.8117
 
 
 
 E-fermi :   2.2626     XC(G=0):  -9.9335     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4380      2.00000
      2     -36.4373      2.00000
      3     -36.4373      2.00000
      4     -36.3307      2.00000
      5     -36.3098      2.00000
      6     -36.2726      2.00000
      7     -36.2421      2.00000
      8     -35.9965      2.00000
      9     -35.9446      2.00000
     10     -35.8902      2.00000
     11     -35.8890      2.00000
     12     -35.8291      2.00000
     13     -35.8067      2.00000
     14     -35.8037      2.00000
     15     -35.8037      2.00000
     16     -35.8021      2.00000
     17     -35.7399      2.00000
     18     -35.7336      2.00000
     19     -35.7301      2.00000
     20     -35.7301      2.00000
     21     -35.7283      2.00000
     22     -35.5839      2.00000
     23     -35.5812      2.00000
     24     -35.5812      2.00000
     25     -35.5503      2.00000
     26     -35.5476      2.00000
     27     -35.5476      2.00000
     28     -35.4756      2.00000
     29     -35.4729      2.00000
     30     -35.4729      2.00000
     31     -18.6747      2.00000
     32     -18.6747      2.00000
     33     -18.6599      2.00000
     34     -18.4147      2.00000
     35     -18.3642      2.00000
     36     -18.3642      2.00000
     37     -18.3633      2.00000
     38     -18.2947      2.00000
     39     -18.2947      2.00000
     40     -18.1377      2.00000
     41     -18.1114      2.00000
     42     -18.0825      2.00000
     43     -18.0825      2.00000
     44     -18.0525      2.00000
     45     -18.0525      2.00000
     46     -18.0051      2.00000
     47     -17.9236      2.00000
     48     -17.9236      2.00000
     49     -17.8011      2.00000
     50     -17.7416      2.00000
     51     -17.7339      2.00000
     52     -17.7339      2.00000
     53     -17.5999      2.00000
     54     -17.5754      2.00000
     55     -17.5402      2.00000
     56     -17.5324      2.00000
     57     -17.5324      2.00000
     58     -17.4871      2.00000
     59     -17.4871      2.00000
     60     -17.4349      2.00000
     61     -17.4349      2.00000
     62     -17.3937      2.00000
     63     -17.3937      2.00000
     64     -17.3422      2.00000
     65     -17.2887      2.00000
     66     -17.2884      2.00000
     67     -17.2884      2.00000
     68     -17.2481      2.00000
     69     -17.2481      2.00000
     70     -17.2457      2.00000
     71     -17.2345      2.00000
     72     -17.1991      2.00000
     73     -17.1508      2.00000
     74     -17.1230      2.00000
     75     -17.1165      2.00000
     76     -17.1165      2.00000
     77     -17.0920      2.00000
     78     -17.0920      2.00000
     79     -17.0913      2.00000
     80     -17.0496      2.00000
     81     -17.0496      2.00000
     82     -17.0469      2.00000
     83     -17.0187      2.00000
     84     -17.0187      2.00000
     85     -17.0010      2.00000
     86     -17.0010      2.00000
     87     -16.9914      2.00000
     88     -16.9848      2.00000
     89     -16.9848      2.00000
     90     -16.9519      2.00000
     91     -16.9381      2.00000
     92     -16.9381      2.00000
     93     -16.9295      2.00000
     94     -16.9187      2.00000
     95     -16.9022      2.00000
     96     -16.9022      2.00000
     97     -16.8871      2.00000
     98     -16.8871      2.00000
     99     -16.8721      2.00000
    100     -16.8660      2.00000
    101     -16.8605      2.00000
    102     -16.8605      2.00000
    103     -16.8263      2.00000
    104     -16.8263      2.00000
    105     -16.8093      2.00000
    106     -16.8093      2.00000
    107     -16.8073      2.00000
    108     -16.7905      2.00000
    109     -16.7757      2.00000
    110     -16.7678      2.00000
    111     -16.7678      2.00000
    112     -16.7354      2.00000
    113     -16.7297      2.00000
    114     -16.7297      2.00000
    115     -16.7236      2.00000
    116     -16.7141      2.00000
    117     -16.7141      2.00000
    118     -16.7036      2.00000
    119     -16.7036      2.00000
    120     -16.6800      2.00000
    121     -16.6800      2.00000
    122     -16.6427      2.00000
    123     -16.6427      2.00000
    124     -16.6193      2.00000
    125     -16.6134      2.00000
    126     -16.6003      2.00000
    127     -16.6003      2.00000
    128     -16.5858      2.00000
    129     -16.5858      2.00000
    130     -16.5846      2.00000
    131     -16.5080      2.00000
    132     -16.5080      2.00000
    133     -16.4880      2.00000
    134     -16.4690      2.00000
    135     -16.4690      2.00000
    136     -16.4420      2.00000
    137     -16.3861      2.00000
    138     -16.3861      2.00000
    139     -15.8255      2.00000
    140     -15.8255      2.00000
    141     -15.8036      2.00000
    142     -15.7106      2.00000
    143     -15.7106      2.00000
    144     -15.6842      2.00000
    145     -15.5090      2.00000
    146     -15.5090      2.00000
    147     -15.5066      2.00000
    148     -15.4610      2.00000
    149     -15.4388      2.00000
    150     -15.4388      2.00000
    151     -15.4212      2.00000
    152     -15.4152      2.00000
    153     -15.4152      2.00000
    154     -15.3386      2.00000
    155     -15.3294      2.00000
    156     -15.3294      2.00000
    157     -15.2816      2.00000
    158     -15.2688      2.00000
    159     -15.2688      2.00000
    160     -15.2365      2.00000
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    167     -15.1819      2.00000
    168     -15.1819      2.00000
    169     -15.1384      2.00000
    170     -15.1384      2.00000
    171     -15.1179      2.00000
    172     -15.1018      2.00000
    173     -15.1018      2.00000
    174     -15.0764      2.00000
    175     -15.0193      2.00000
    176     -15.0148      2.00000
    177     -15.0148      2.00000
    178     -14.9936      2.00000
    179     -14.9936      2.00000
    180     -14.9865      2.00000
    181     -14.9725      2.00000
    182     -14.9725      2.00000
    183     -14.9708      2.00000
    184     -14.9341      2.00000
    185     -14.9030      2.00000
    186     -14.8927      2.00000
    187     -14.8927      2.00000
    188     -14.8760      2.00000
    189     -14.8760      2.00000
    190     -14.8623      2.00000
    191     -14.7991      2.00000
    192     -14.7991      2.00000
    193     -14.7863      2.00000
    194     -14.7146      2.00000
    195     -14.6187      2.00000
    196     -14.5787      2.00000
    197     -14.4935      2.00000
    198      -5.6035      2.00000
    199      -5.3423      2.00000
    200      -5.3423      2.00000
    201      -5.2103      2.00000
    202      -5.1665      2.00000
    203      -5.0129      2.00000
    204      -5.0129      2.00000
    205      -4.9867      2.00000
    206      -4.9618      2.00000
    207      -4.9618      2.00000
    208      -4.8577      2.00000
    209      -4.7754      2.00000
    210      -4.7754      2.00000
    211      -4.7148      2.00000
    212      -4.7148      2.00000
    213      -4.6843      2.00000
    214      -4.6285      2.00000
    215      -4.6285      2.00000
    216      -3.4045      2.00000
    217      -3.4045      2.00000
    218      -3.3969      2.00000
    219      -3.2901      2.00000
    220      -3.1353      2.00000
    221      -3.1353      2.00000
    222      -3.1323      2.00000
    223      -3.1158      2.00000
    224      -3.1158      2.00000
    225      -3.0849      2.00000
    226      -3.0235      2.00000
    227      -2.9873      2.00000
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    229      -2.9825      2.00000
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    481       9.2935      0.00000
    482       9.3071      0.00000
    483       9.3151      0.00000
    484       9.3282      0.00000
    485       9.3545      0.00000
    486       9.3607      0.00000
    487       9.3727      0.00000
    488       9.3851      0.00000
    489       9.4087      0.00000
    490       9.4187      0.00000
    491       9.4356      0.00000
    492       9.4442      0.00000
    493       9.4713      0.00000
    494       9.4928      0.00000
    495       9.5023      0.00000
    496       9.5138      0.00000
    497       9.5178      0.00000
    498       9.5345      0.00000
    499       9.5392      0.00000
    500       9.5625      0.00000
    501       9.5664      0.00000
    502       9.5768      0.00000
    503       9.5905      0.00000
    504       9.6103      0.00000
    505       9.6207      0.00000
    506       9.6293      0.00000
    507       9.6496      0.00000
    508       9.6563      0.00000
    509       9.6630      0.00000
    510       9.6871      0.00000
    511       9.6889      0.00000
    512       9.7109      0.00000
    513       9.7194      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
 12.340 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.319  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.519   0.026   0.020  10.241  -0.035  -0.027
 -0.065   0.083   0.026  -8.597  -0.053  -0.035  10.345   0.071
 -0.043   0.054   0.020  -0.053  -8.549  -0.027   0.071  10.281
 -0.029   0.037  10.241  -0.035  -0.027 -12.159   0.047   0.036
  0.082  -0.105  -0.035  10.345   0.071   0.047 -12.300  -0.095
  0.054  -0.069  -0.027   0.071  10.281   0.036  -0.095 -12.214
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.153  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.153  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16634.67493-16634.68568-15277.30889    -0.00132    -0.00097    -0.00005
  Hartree  5685.16557  5685.15787  6407.25408     0.00008    -0.00027    -0.00004
  E(xc)   -4017.15703 -4017.15719 -4012.26838    -0.00012    -0.00000     0.00000
  Local   -2180.73597 -2180.72010 -4199.90087    -0.00153     0.00117     0.00019
  n-local -2152.70590 -2152.70529 -2169.19762     0.00123    -0.00004    -0.00000
  augment  1156.33068  1156.33277  1158.76565     0.00092     0.00001    -0.00001
  Kinetic 14973.76116 14973.76001 14923.41148    -0.00049     0.00011    -0.00010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.03662   -50.03781   -49.26475    -0.00121     0.00001    -0.00000
  in kB     -48.92946   -48.93062   -48.17467    -0.00119     0.00001    -0.00000
  external pressure =      -48.68 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.431E+01 0.107E+03   -.111E+03 0.515E+01 -.134E+03   0.175E+02 -.945E+01 0.267E+02   -.161E-03 -.693E-04 0.375E-03
   0.972E+02 0.104E+02 0.714E+02   -.116E+03 -.187E+01 -.989E+02   0.185E+02 -.853E+01 0.274E+02   0.102E-03 0.180E-03 -.249E-03
   0.131E+03 0.156E+02 0.128E+03   -.148E+03 -.520E+01 -.154E+03   0.171E+02 -.104E+02 0.256E+02   0.962E-04 -.246E-04 0.361E-03
   -.866E+02 0.251E+01 -.126E+03   0.103E+03 -.136E+02 0.152E+03   -.159E+02 0.110E+02 -.267E+02   -.369E-04 -.263E-04 -.766E-03
   -.152E+03 -.109E+02 -.745E+02   0.170E+03 0.121E+01 0.102E+03   -.180E+02 0.972E+01 -.278E+02   -.146E-03 -.101E-03 0.270E-03
   -.876E+02 -.174E+01 -.896E+02   0.104E+03 -.876E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   0.968E-04 -.174E-03 0.721E-03
   -.506E+02 0.791E+02 0.107E+03   0.512E+02 -.990E+02 -.134E+03   -.553E+00 0.199E+02 0.267E+02   0.140E-03 -.104E-03 0.374E-03
   -.576E+02 0.790E+02 0.714E+02   0.595E+02 -.993E+02 -.989E+02   -.186E+01 0.203E+02 0.274E+02   -.207E-03 -.676E-06 -.249E-03
   -.789E+02 0.106E+03 0.128E+03   0.785E+02 -.126E+03 -.154E+03   0.419E+00 0.200E+02 0.256E+02   -.275E-04 0.958E-04 0.362E-03
   0.411E+02 -.763E+02 -.126E+03   -.395E+02 0.956E+02 0.152E+03   -.162E+01 -.193E+02 -.267E+02   0.408E-04 -.183E-04 -.764E-03
   0.855E+02 -.126E+03 -.745E+02   -.861E+02 0.147E+03 0.102E+03   0.572E+00 -.204E+02 -.278E+02   0.159E-03 -.767E-04 0.269E-03
   0.453E+02 -.750E+02 -.896E+02   -.445E+02 0.946E+02 0.117E+03   -.816E+00 -.196E+02 -.276E+02   0.102E-03 0.171E-03 0.722E-03
   -.432E+02 -.834E+02 0.107E+03   0.601E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   0.209E-04 0.173E-03 0.374E-03
   -.396E+02 -.894E+02 0.714E+02   0.562E+02 0.101E+03 -.989E+02   -.166E+02 -.117E+02 0.274E+02   0.104E-03 -.178E-03 -.249E-03
   -.519E+02 -.121E+03 0.128E+03   0.695E+02 0.131E+03 -.154E+03   -.176E+02 -.965E+01 0.256E+02   -.695E-04 -.707E-04 0.362E-03
   0.455E+02 0.738E+02 -.126E+03   -.630E+02 -.820E+02 0.152E+03   0.175E+02 0.825E+01 -.267E+02   -.344E-05 0.447E-04 -.766E-03
   0.666E+02 0.137E+03 -.745E+02   -.840E+02 -.148E+03 0.102E+03   0.174E+02 0.107E+02 -.278E+02   -.126E-04 0.176E-03 0.269E-03
   0.423E+02 0.768E+02 -.896E+02   -.597E+02 -.859E+02 0.117E+03   0.174E+02 0.909E+01 -.276E+02   -.199E-03 0.346E-05 0.722E-03
   -.939E+02 -.577E+01 0.896E+02   0.112E+03 -.342E+01 -.117E+03   -.178E+02 0.919E+01 0.272E+02   0.243E-03 -.153E-03 -.100E-02
   -.147E+03 -.106E+02 0.643E+02   0.166E+03 0.166E+01 -.917E+02   -.186E+02 0.890E+01 0.274E+02   -.462E-04 0.418E-04 0.251E-03
   -.922E+02 -.121E+01 0.129E+03   0.109E+03 -.851E+01 -.155E+03   -.171E+02 0.972E+01 0.264E+02   -.133E-03 -.997E-04 0.567E-03
   0.876E+02 0.250E+00 -.107E+03   -.104E+03 0.105E+02 0.135E+03   0.163E+02 -.107E+02 -.272E+02   -.152E-03 -.117E-03 -.722E-03
   0.116E+03 0.905E+01 -.129E+03   -.132E+03 0.235E+01 0.155E+03   0.161E+02 -.114E+02 -.262E+02   0.257E-04 -.839E-04 -.102E-03
   0.921E+02 0.734E+01 -.689E+02   -.109E+03 0.252E+01 0.969E+02   0.173E+02 -.985E+01 -.280E+02   0.120E-03 0.192E-03 0.132E-03
   0.519E+02 -.784E+02 0.896E+02   -.529E+02 0.985E+02 -.117E+03   0.947E+00 -.200E+02 0.272E+02   0.111E-04 0.287E-03 -.100E-02
   0.827E+02 -.122E+03 0.643E+02   -.843E+02 0.143E+03 -.917E+02   0.160E+01 -.206E+02 0.274E+02   -.135E-04 -.618E-04 0.251E-03
   0.472E+02 -.793E+02 0.129E+03   -.473E+02 0.990E+02 -.155E+03   0.143E+00 -.197E+02 0.264E+02   0.152E-03 -.650E-04 0.566E-03
   -.440E+02 0.757E+02 -.107E+03   0.429E+02 -.952E+02 0.135E+03   0.112E+01 0.195E+02 -.272E+02   0.177E-03 -.725E-04 -.721E-03
   -.656E+02 0.956E+02 -.129E+03   0.638E+02 -.115E+03 0.155E+03   0.184E+01 0.196E+02 -.262E+02   0.585E-04 0.653E-04 -.102E-03
   -.524E+02 0.761E+02 -.689E+02   0.525E+02 -.961E+02 0.969E+02   -.131E+00 0.199E+02 -.280E+02   -.226E-03 0.744E-05 0.131E-03
   0.420E+02 0.842E+02 0.896E+02   -.588E+02 -.950E+02 -.117E+03   0.169E+02 0.108E+02 0.272E+02   -.253E-03 -.134E-03 -.100E-02
   0.644E+02 0.133E+03 0.643E+02   -.814E+02 -.144E+03 -.917E+02   0.170E+02 0.117E+02 0.274E+02   0.608E-04 0.191E-04 0.252E-03
   0.451E+02 0.805E+02 0.129E+03   -.620E+02 -.904E+02 -.155E+03   0.170E+02 0.997E+01 0.264E+02   -.189E-04 0.165E-03 0.568E-03
   -.436E+02 -.760E+02 -.107E+03   0.610E+02 0.847E+02 0.135E+03   -.174E+02 -.876E+01 -.272E+02   -.251E-04 0.189E-03 -.721E-03
   -.500E+02 -.105E+03 -.129E+03   0.679E+02 0.113E+03 0.155E+03   -.179E+02 -.821E+01 -.262E+02   -.853E-04 0.189E-04 -.102E-03
   -.397E+02 -.835E+02 -.689E+02   0.569E+02 0.935E+02 0.969E+02   -.172E+02 -.101E+02 -.280E+02   0.106E-03 -.198E-03 0.132E-03
   -.633E+02 -.240E+02 0.480E+00   0.891E+02 0.431E+02 -.434E+00   -.257E+02 -.192E+02 -.442E-01   0.732E-04 -.944E-04 -.124E-03
   -.667E+02 -.219E+02 -.345E+02   0.925E+02 0.411E+02 0.346E+02   -.258E+02 -.191E+02 -.909E-01   0.330E-03 -.691E-04 0.177E-03
   -.678E+02 -.184E+02 0.354E+02   0.938E+02 0.373E+02 -.354E+02   -.259E+02 -.189E+02 0.581E-02   0.392E-03 -.691E-04 -.482E-04
   0.639E+02 0.238E+02 -.173E+02   -.897E+02 -.429E+02 0.173E+02   0.258E+02 0.191E+02 0.343E-01   0.221E-03 0.266E-03 -.638E-03
   0.543E+02 0.176E+02 -.217E+01   -.782E+02 -.393E+02 0.222E+01   0.239E+02 0.217E+02 -.511E-01   0.406E-03 0.573E-04 0.216E-03
   0.632E+02 0.231E+02 0.180E+02   -.889E+02 -.422E+02 -.178E+02   0.257E+02 0.191E+02 -.265E+00   0.168E-03 0.206E-03 0.511E-03
   0.524E+02 -.429E+02 0.480E+00   -.819E+02 0.556E+02 -.434E+00   0.295E+02 -.127E+02 -.441E-01   0.457E-04 0.111E-03 -.124E-03
   0.523E+02 -.468E+02 -.345E+02   -.818E+02 0.596E+02 0.346E+02   0.295E+02 -.128E+02 -.909E-01   -.103E-03 0.322E-03 0.178E-03
   0.498E+02 -.495E+02 0.354E+02   -.792E+02 0.625E+02 -.354E+02   0.294E+02 -.130E+02 0.575E-02   -.135E-03 0.377E-03 -.479E-04
   -.526E+02 0.434E+02 -.173E+02   0.820E+02 -.562E+02 0.173E+02   -.294E+02 0.128E+02 0.344E-01   -.341E-03 0.586E-04 -.637E-03
   -.424E+02 0.382E+02 -.217E+01   0.731E+02 -.481E+02 0.221E+01   -.308E+02 0.984E+01 -.511E-01   -.252E-03 0.324E-03 0.217E-03
   -.516E+02 0.432E+02 0.180E+02   0.810E+02 -.559E+02 -.178E+02   -.294E+02 0.127E+02 -.265E+00   -.263E-03 0.433E-04 0.510E-03
   0.109E+02 0.668E+02 0.480E+00   -.719E+01 -.987E+02 -.434E+00   -.373E+01 0.319E+02 -.442E-01   -.120E-03 -.162E-04 -.123E-03
   0.143E+02 0.687E+02 -.345E+02   -.107E+02 -.101E+03 0.346E+02   -.366E+01 0.319E+02 -.909E-01   -.227E-03 -.251E-03 0.177E-03
   0.180E+02 0.679E+02 0.354E+02   -.146E+02 -.999E+02 -.354E+02   -.342E+01 0.319E+02 0.588E-02   -.257E-03 -.306E-03 -.483E-04
   -.113E+02 -.673E+02 -.173E+02   0.768E+01 0.991E+02 0.173E+02   0.363E+01 -.318E+02 0.344E-01   0.120E-03 -.324E-03 -.638E-03
   -.119E+02 -.558E+02 -.217E+01   0.505E+01 0.874E+02 0.221E+01   0.687E+01 -.316E+02 -.511E-01   -.155E-03 -.380E-03 0.216E-03
   -.116E+02 -.663E+02 0.180E+02   0.792E+01 0.981E+02 -.178E+02   0.369E+01 -.318E+02 -.265E+00   0.949E-04 -.249E-03 0.511E-03
   -.860E+02 0.132E+02 0.311E+01   0.114E+03 0.156E+01 -.379E+01   -.285E+02 -.148E+02 0.682E+00   0.624E-04 0.874E-05 -.143E-03
   -.881E+02 0.175E+02 -.237E+02   0.117E+03 -.253E+01 0.220E+02   -.285E+02 -.149E+02 0.165E+01   0.581E-04 0.483E-04 0.185E-03
   -.904E+02 0.202E+02 0.296E+02   0.119E+03 -.535E+01 -.294E+02   -.287E+02 -.149E+02 -.234E+00   0.131E-03 0.194E-03 -.700E-05
   0.861E+02 -.127E+02 -.151E+02   -.115E+03 -.207E+01 0.142E+02   0.286E+02 0.148E+02 0.953E+00   0.849E-04 -.152E-03 -.820E-03
   0.698E+02 0.799E+01 -.124E+01   -.956E+02 -.242E+02 0.853E+00   0.259E+02 0.162E+02 0.396E+00   -.700E-04 0.843E-04 0.122E-03
   0.854E+02 -.119E+02 0.223E+02   -.114E+03 -.289E+01 -.227E+02   0.285E+02 0.148E+02 0.462E+00   0.114E-03 -.197E-03 0.596E-03
   0.315E+02 -.811E+02 0.311E+01   -.586E+02 0.983E+02 -.379E+01   0.270E+02 -.173E+02 0.682E+00   -.393E-04 0.506E-04 -.143E-03
   0.289E+02 -.851E+02 -.237E+02   -.561E+02 0.102E+03 0.220E+02   0.272E+02 -.172E+02 0.165E+01   -.706E-04 0.285E-04 0.186E-03
   0.277E+02 -.884E+02 0.296E+02   -.549E+02 0.106E+03 -.294E+02   0.272E+02 -.174E+02 -.234E+00   -.234E-03 0.187E-04 -.748E-05
   -.320E+02 0.809E+02 -.151E+02   0.591E+02 -.983E+02 0.142E+02   -.271E+02 0.173E+02 0.953E+00   0.891E-04 0.150E-03 -.821E-03
   -.418E+02 0.564E+02 -.124E+01   0.688E+02 -.707E+02 0.853E+00   -.270E+02 0.143E+02 0.396E+00   -.390E-04 -.101E-03 0.122E-03
   -.324E+02 0.800E+02 0.223E+02   0.595E+02 -.972E+02 -.227E+02   -.271E+02 0.172E+02 0.462E+00   0.114E-03 0.197E-03 0.597E-03
   0.544E+02 0.679E+02 0.311E+01   -.559E+02 -.999E+02 -.379E+01   0.144E+01 0.320E+02 0.682E+00   -.236E-04 -.590E-04 -.143E-03
   0.592E+02 0.676E+02 -.237E+02   -.605E+02 -.997E+02 0.220E+02   0.131E+01 0.321E+02 0.165E+01   0.130E-04 -.741E-04 0.185E-03
   0.627E+02 0.682E+02 0.296E+02   -.642E+02 -.100E+03 -.294E+02   0.148E+01 0.323E+02 -.234E+00   0.104E-03 -.210E-03 -.701E-05
   -.541E+02 -.682E+02 -.151E+02   0.555E+02 0.100E+03 0.142E+02   -.145E+01 -.321E+02 0.953E+00   -.174E-03 0.184E-05 -.820E-03
   -.280E+02 -.644E+02 -.124E+01   0.268E+02 0.949E+02 0.853E+00   0.111E+01 -.305E+02 0.396E+00   0.108E-03 0.178E-04 0.122E-03
   -.531E+02 -.680E+02 0.223E+02   0.544E+02 0.100E+03 -.227E+02   -.139E+01 -.321E+02 0.462E+00   -.228E-03 0.167E-06 0.596E-03
   -.121E-03 -.515E-03 0.293E+02   0.836E-04 0.525E-03 -.623E+02   0.368E-04 -.820E-05 0.329E+02   0.524E-06 -.332E-07 -.606E-04
   0.510E-03 -.469E-03 0.106E+03   -.573E-03 0.454E-03 -.138E+03   0.614E-04 0.170E-04 0.325E+02   0.528E-06 -.166E-05 -.311E-03
   0.253E-03 0.480E-03 0.824E+01   -.213E-03 -.507E-03 -.411E+02   -.428E-04 0.252E-04 0.329E+02   0.775E-06 -.289E-06 -.847E-03
   -.136E-03 -.657E-03 -.436E+02   0.728E-04 0.692E-03 0.102E+02   0.651E-04 -.361E-04 0.334E+02   0.111E-05 -.719E-06 -.354E-04
   0.271E-03 0.241E-03 0.484E+02   -.260E-03 -.223E-03 -.812E+02   -.991E-05 -.168E-04 0.328E+02   -.721E-07 -.699E-06 0.959E-03
   0.108E+03 0.484E+02 0.496E+01   -.106E+03 -.492E+02 -.489E+01   -.196E+01 0.761E+00 -.746E-01   -.267E-03 0.154E-03 -.208E-03
   0.116E+03 0.580E+02 -.809E+02   -.114E+03 -.588E+02 0.801E+02   -.185E+01 0.783E+00 0.743E+00   0.102E-03 0.390E-04 -.949E-04
   0.127E+03 0.646E+02 0.102E+03   -.125E+03 -.656E+02 -.101E+03   -.178E+01 0.102E+01 -.984E+00   0.244E-03 0.271E-03 0.293E-03
   -.108E+03 -.479E+02 -.328E+02   0.106E+03 0.487E+02 0.324E+02   0.200E+01 -.766E+00 0.371E+00   -.641E-04 0.533E-03 -.148E-02
   -.145E+03 -.184E+03 -.105E+02   0.142E+03 0.182E+03 0.105E+02   0.302E+01 0.230E+01 -.158E-01   -.432E-03 0.223E-03 0.455E-03
   -.107E+03 -.473E+02 0.422E+02   0.105E+03 0.481E+02 -.417E+02   0.202E+01 -.760E+00 -.494E+00   -.119E-03 0.267E-03 0.117E-02
   -.957E+02 0.689E+02 0.496E+01   0.954E+02 -.668E+02 -.489E+01   0.319E+00 -.207E+01 -.746E-01   0.893E-06 -.310E-03 -.209E-03
   -.108E+03 0.718E+02 -.809E+02   0.108E+03 -.698E+02 0.801E+02   0.248E+00 -.200E+01 0.743E+00   -.851E-04 0.658E-04 -.938E-04
   -.119E+03 0.773E+02 0.102E+03   0.119E+03 -.753E+02 -.101E+03   0.567E-02 -.205E+01 -.984E+00   -.358E-03 0.714E-04 0.293E-03
   0.954E+02 -.694E+02 -.328E+02   -.950E+02 0.673E+02 0.324E+02   -.338E+00 0.212E+01 0.371E+00   -.430E-03 -.322E-03 -.148E-02
   0.232E+03 -.339E+02 -.105E+02   -.228E+03 0.324E+02 0.105E+02   -.350E+01 0.147E+01 -.158E-01   0.222E-04 -.488E-03 0.456E-03
   0.947E+02 -.694E+02 0.422E+02   -.944E+02 0.673E+02 -.417E+02   -.351E+00 0.213E+01 -.494E+00   -.173E-03 -.238E-03 0.117E-02
   -.118E+02 -.117E+03 0.496E+01   0.102E+02 0.116E+03 -.489E+01   0.164E+01 0.131E+01 -.746E-01   0.268E-03 0.156E-03 -.210E-03
   -.794E+01 -.130E+03 -.809E+02   0.634E+01 0.129E+03 0.801E+02   0.160E+01 0.121E+01 0.743E+00   -.126E-04 -.108E-03 -.932E-04
   -.735E+01 -.142E+03 0.102E+03   0.557E+01 0.141E+03 -.101E+03   0.178E+01 0.103E+01 -.984E+00   0.115E-03 -.347E-03 0.292E-03
   0.124E+02 0.117E+03 -.328E+02   -.108E+02 -.116E+03 0.324E+02   -.166E+01 -.135E+01 0.371E+00   0.495E-03 -.210E-03 -.148E-02
   -.867E+02 0.218E+03 -.105E+02   0.862E+02 -.214E+03 0.105E+02   0.479E+00 -.376E+01 -.158E-01   0.410E-03 0.264E-03 0.456E-03
   0.127E+02 0.117E+03 0.422E+02   -.111E+02 -.115E+03 -.417E+02   -.167E+01 -.137E+01 -.494E+00   0.291E-03 -.310E-04 0.117E-02
   -.435E-03 0.790E-03 -.111E+03   0.408E-03 -.770E-03 0.110E+03   0.265E-04 -.186E-04 0.518E+00   -.773E-06 0.722E-07 -.478E-03
   -.580E-03 0.910E-04 0.103E+02   0.581E-03 -.799E-04 -.894E+01   0.304E-05 -.349E-05 -.132E+01   -.421E-06 -.241E-06 -.751E-04
   0.129E-02 0.622E-03 -.316E+02   -.125E-02 -.614E-03 0.320E+02   -.351E-04 -.575E-05 -.376E+00   -.244E-06 0.225E-06 0.672E-03
   -.846E-03 0.237E-03 0.527E+00   0.805E-03 -.229E-03 -.135E+01   0.341E-04 -.173E-04 0.822E+00   0.219E-06 0.107E-05 0.481E-03
   0.691E-03 0.952E-04 0.105E+03   -.712E-03 -.992E-04 -.103E+03   0.124E-04 0.355E-05 -.117E+01   -.491E-06 0.110E-05 0.683E-03
   -.139E-02 0.317E-03 0.721E+02   0.137E-02 -.295E-03 -.720E+02   0.157E-04 -.227E-04 -.138E+00   0.678E-06 0.575E-06 0.147E-02
   -.883E-03 -.754E-03 -.737E+02   0.865E-03 0.735E-03 0.735E+02   0.180E-04 0.178E-04 0.195E+00   -.389E-06 0.597E-06 -.215E-02
   0.813E-03 0.876E-03 -.108E+03   -.815E-03 -.873E-03 0.107E+03   -.529E-05 -.970E-05 0.105E+01   -.935E-06 0.247E-05 0.657E-04
   -.748E-03 0.140E-02 0.214E+01   0.719E-03 -.136E-02 -.127E+01   0.258E-04 -.439E-04 -.868E+00   0.881E-06 0.965E-06 -.550E-03
   0.138E-02 0.938E-04 0.317E+02   -.135E-02 -.112E-03 -.321E+02   -.252E-04 0.186E-04 0.425E+00   -.320E-06 0.263E-06 -.121E-02
   0.179E-03 -.440E-03 -.136E+02   -.167E-03 0.447E-03 0.123E+02   -.126E-04 -.374E-05 0.122E+01   -.601E-06 0.354E-06 0.762E-03
   0.436E-03 0.509E-03 0.112E+03   -.411E-03 -.515E-03 -.111E+03   -.217E-04 0.424E-05 -.504E+00   0.845E-06 0.852E-06 0.341E-03
   0.968E+01 0.415E+02 0.137E+01   -.107E+02 -.408E+02 -.122E+01   0.101E+01 -.748E+00 -.139E+00   -.573E-04 0.744E-04 -.251E-03
   0.147E+02 0.454E+02 -.249E+02   -.157E+02 -.446E+02 0.247E+02   0.963E+00 -.748E+00 0.192E+00   0.218E-03 0.116E-04 -.534E-03
   0.161E+02 0.475E+02 0.279E+02   -.171E+02 -.467E+02 -.274E+02   0.914E+00 -.829E+00 -.540E+00   0.442E-03 0.439E-04 0.568E-03
   -.944E+01 -.414E+02 -.140E+02   0.104E+02 0.406E+02 0.139E+02   -.985E+00 0.780E+00 0.122E+00   0.372E-03 -.541E-03 -.134E-02
   -.387E+02 -.297E+02 -.198E+01   0.409E+02 0.291E+02 0.216E+01   -.219E+01 0.608E+00 -.186E+00   -.159E-03 -.166E-03 0.275E-03
   -.975E+01 -.412E+02 0.177E+02   0.108E+02 0.404E+02 -.173E+02   -.102E+01 0.818E+00 -.360E+00   0.261E-03 -.499E-03 0.960E-03
   -.408E+02 -.124E+02 0.137E+01   0.407E+02 0.111E+02 -.123E+01   0.144E+00 0.125E+01 -.139E+00   -.361E-04 -.868E-04 -.253E-03
   -.466E+02 -.994E+01 -.249E+02   0.465E+02 0.873E+01 0.247E+02   0.166E+00 0.121E+01 0.192E+00   -.122E-03 0.186E-03 -.534E-03
   -.492E+02 -.977E+01 0.279E+02   0.489E+02 0.857E+01 -.274E+02   0.261E+00 0.121E+01 -.540E+00   -.260E-03 0.362E-03 0.568E-03
   0.406E+02 0.125E+02 -.140E+02   -.404E+02 -.113E+02 0.139E+02   -.183E+00 -.124E+01 0.122E+00   0.282E-03 0.592E-03 -.134E-02
   0.451E+02 -.187E+02 -.198E+01   -.456E+02 0.209E+02 0.216E+01   0.570E+00 -.220E+01 -.186E+00   0.222E-03 -.549E-04 0.275E-03
   0.405E+02 0.121E+02 0.177E+02   -.403E+02 -.108E+02 -.173E+02   -.198E+00 -.129E+01 -.360E+00   0.300E-03 0.476E-03 0.962E-03
   0.311E+02 -.292E+02 0.137E+01   -.300E+02 0.297E+02 -.123E+01   -.115E+01 -.499E+00 -.139E+00   0.936E-04 0.113E-04 -.253E-03
   0.319E+02 -.354E+02 -.249E+02   -.308E+02 0.359E+02 0.247E+02   -.113E+01 -.460E+00 0.192E+00   -.982E-04 -.196E-03 -.532E-03
   0.331E+02 -.377E+02 0.279E+02   -.319E+02 0.381E+02 -.274E+02   -.118E+01 -.377E+00 -.540E+00   -.183E-03 -.403E-03 0.568E-03
   -.311E+02 0.289E+02 -.140E+02   0.299E+02 -.293E+02 0.139E+02   0.117E+01 0.463E+00 0.122E+00   -.654E-03 -.525E-04 -.134E-02
   -.636E+01 0.484E+02 -.198E+01   0.474E+01 -.500E+02 0.216E+01   0.162E+01 0.160E+01 -.186E+00   -.629E-04 0.220E-03 0.276E-03
   -.308E+02 0.290E+02 0.177E+02   0.296E+02 -.295E+02 -.173E+02   0.122E+01 0.475E+00 -.360E+00   -.563E-03 0.239E-04 0.961E-03
   0.331E-04 0.433E-04 -.787E+02   -.451E-04 -.455E-04 0.866E+02   0.120E-04 0.201E-05 -.786E+01   0.175E-06 -.541E-07 -.101E-03
   -.658E-04 -.104E-03 -.955E+02   0.879E-04 0.104E-03 0.103E+03   -.218E-04 0.123E-05 -.786E+01   0.134E-06 -.180E-06 0.138E-03
   0.394E-04 0.115E-03 -.732E+02   -.479E-04 -.127E-03 0.811E+02   0.801E-05 0.118E-04 -.785E+01   0.187E-07 -.102E-06 -.372E-04
   -.127E-04 -.102E-03 -.763E+02   0.267E-04 0.106E-03 0.841E+02   -.129E-04 -.522E-05 -.786E+01   0.103E-06 0.339E-07 -.997E-04
   -.364E-04 -.716E-04 -.655E+02   0.501E-04 0.727E-04 0.733E+02   -.167E-04 -.128E-05 -.786E+01   -.168E-07 -.249E-06 0.270E-03
 -----------------------------------------------------------------------------------------------
   -.225E-03 0.490E-03 -.123E+03   -.860E-12 -.564E-12 -.327E-12   0.226E-03 -.484E-03 0.123E+03   0.324E-05 0.965E-05 -.109E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84124      0.68321      0.42297        -0.000299      0.004051     -0.001336
      2.82545      0.65287      7.35597         0.000619      0.001793     -0.004385
      2.91631      0.71533     14.23130        -0.003541      0.002712     -0.004531
      1.86214      7.53163      6.38137         0.002846      0.001431      0.002314
      2.10223      7.59695     13.26914         0.009222      0.003753      0.000244
      1.88253      7.55045     20.20034        -0.002332      0.002047     -0.011024
      7.53988      2.11898      0.42297        -0.003347     -0.002258     -0.001316
      7.57404      2.12047      7.35598        -0.001878     -0.000354     -0.004392
      7.47450      2.16793     14.23130        -0.000579     -0.004424     -0.004544
     -2.67757      6.11925      6.38137        -0.002663      0.001722      0.002289
     -2.85419      6.29452     13.26914        -0.007858      0.006094      0.000224
     -2.70408      6.12751     20.20034        -0.000603     -0.003055     -0.011045
      3.94713      5.47022      0.42297         0.003643     -0.001783     -0.001313
      3.92875      5.49907      7.35598         0.001253     -0.001429     -0.004378
      3.93742      5.38915     14.23130         0.004123      0.001718     -0.004531
      0.81544      2.89393      6.38137        -0.000168     -0.003168      0.002290
      0.75196      2.65335     13.26914        -0.001365     -0.009850      0.000223
      0.82155      2.86686     20.20034         0.002940      0.000999     -0.011003
      1.94662      7.59577      3.88088        -0.005262     -0.001645      0.014328
      2.13551      7.62527     10.80588        -0.004001     -0.000065     -0.001326
      1.93017      7.58031     17.69801         0.000457      0.000229     -0.004320
      2.90536      0.72696      2.92493        -0.000513      0.000201     -0.002154
      2.97179      0.75145      9.85784         0.001770      0.002517      0.002980
      2.90399      0.69546     16.73588         0.006479      0.003753      0.004990
     -2.77538      6.16035      3.88088         0.004058     -0.003711      0.014291
     -2.89536      6.30918     10.80588         0.002073     -0.003474     -0.001270
     -2.75375      6.15384     17.69802        -0.000422      0.000295     -0.004336
      7.46991      2.15264      2.92494         0.000080     -0.000550     -0.002154
      7.41549      2.19792      9.85784        -0.003081      0.000317      0.002930
      7.49788      2.16720     16.73588        -0.006493      0.003744      0.004967
      0.82874      2.78869      3.88088         0.001208      0.005381      0.014329
      0.75985      2.61037     10.80588         0.001943      0.003512     -0.001312
      0.82357      2.81067     17.69801        -0.000026     -0.000501     -0.004319
      3.95295      5.39282      2.92493         0.000434      0.000343     -0.002153
      3.94096      5.32304      9.85784         0.001264     -0.002816      0.002920
      3.92636      5.40975     16.73588         0.000015     -0.007491      0.004986
     -0.84677      4.02787      1.67086         0.000632      0.000644      0.001189
     -0.85549      4.04483      8.61506         0.006236      0.007487     -0.001873
     -0.85906      4.05127     15.46147         0.008895      0.005206      0.002889
      5.62042      4.25126      5.13473        -0.013342     -0.009114      0.005048
      5.57890      4.31025     12.03981         0.018529     -0.001220     -0.001851
      5.62076      4.24950     18.94463        -0.011727     -0.005376     -0.003474
      1.71122      5.52514      1.67085        -0.000904      0.000229      0.001202
      1.70090      5.50911      8.61507        -0.009637      0.001685     -0.001870
      1.69710      5.50281     15.46147        -0.008954      0.005111      0.002893
      3.06025      2.74181      5.13473         0.014568     -0.007002      0.005044
      3.02992      2.67635     12.03981        -0.008249      0.016660     -0.001860
      3.06160      2.74298     18.94463         0.010528     -0.007482     -0.003472
     -0.86446      6.99180      1.67086         0.000247     -0.000890      0.001203
     -0.84541      6.99087      8.61507         0.003359     -0.009193     -0.001869
     -0.83805      6.99074     15.46147         0.000070     -0.010329      0.002905
      5.64757      1.27935      5.13473        -0.001217      0.016119      0.005046
      5.71942      1.28582     12.03981        -0.010317     -0.015380     -0.001860
      5.64588      1.27993     18.94463         0.001198      0.012865     -0.003479
      5.02740      1.02962      1.62957        -0.000753      0.007024     -0.002276
      5.04666      1.02771      8.51067        -0.003055      0.001023     -0.012911
      5.06029      1.02656     15.48353         0.004495      0.008514      0.006745
     -0.25053      7.24386      5.07697         0.000347      0.001594     -0.001978
     -0.06482      7.22458     12.01422        -0.000513      0.004890      0.006210
     -0.24795      7.24249     18.91227         0.001085     -0.002204      0.001940
      6.14678      3.83904      1.62956        -0.005722     -0.004155     -0.002280
      6.13880      3.85668      8.51066         0.000624     -0.003137     -0.012917
      6.13298      3.86905     15.48353        -0.009645     -0.000338      0.006747
     -1.37203      4.43352      5.07697        -0.001548     -0.000509     -0.001980
     -1.44817      4.60399     12.01422        -0.003890     -0.002968      0.006213
     -1.37214      4.43644     18.91227         0.001375      0.002048      0.001945
      3.15406      3.40374      1.62957         0.006467     -0.002862     -0.002287
      3.14278      3.38801      8.51067         0.002404      0.002156     -0.012910
      3.13497      3.37679     15.48353         0.005117     -0.008154      0.006744
      1.62254      4.86744      5.07697         0.001210     -0.001074     -0.001975
      1.51300      4.71626     12.01422         0.004502     -0.001886      0.006214
      1.62007      4.86589     18.91227        -0.002481      0.000110      0.001945
      0.00000     -0.00000      1.89658         0.000000      0.000001     -0.000313
     -4.77608      8.27241     15.82574        -0.000002      0.000000      0.007967
     -0.00000      0.00000      5.36942        -0.000002     -0.000002     -0.003091
      0.00000     -0.00000      8.76108         0.000003     -0.000002      0.025700
     -0.00000      0.00000     19.15821         0.000001      0.000001      0.002998
      1.19588      2.07078      1.65137         0.000519     -0.002853      0.000426
      1.19183      2.05702      8.50871         0.002878      0.007806     -0.006656
      1.19237      2.02485     15.53014         0.001630      0.001721      0.009955
      3.58186      6.20077      5.08813        -0.000802      0.004862     -0.005821
      3.48150      5.90679     12.03657         0.005106     -0.003161      0.000436
      3.57636      6.19628     18.95198         0.000575      0.005940      0.004512
      7.16087      0.00027      1.65137         0.002206      0.001878      0.000423
      7.17482      0.00364      8.50871        -0.008208     -0.001414     -0.006648
      7.20241      0.02020     15.53014        -0.002305      0.000548      0.009958
      2.39120      0.00160      5.08814        -0.003809     -0.003127     -0.005816
      2.69597      0.06167     12.03657         0.000188      0.006005      0.000429
      2.39784     -0.00092     18.95199        -0.005424     -0.002486      0.004502
     -3.58067      6.20135      1.65137        -0.002739      0.000974      0.000422
     -3.59057      6.21175      8.50871         0.005325     -0.006391     -0.006655
     -3.61869      6.22737     15.53014         0.000670     -0.002269      0.009959
     -1.19699      2.07004      5.08813         0.004615     -0.001738     -0.005818
     -1.40140      2.30395     12.03657        -0.005284     -0.002833      0.000433
     -1.19812      2.07705     18.95199         0.004853     -0.003467      0.004508
     -0.00000      5.51494      6.81532        -0.000001      0.000001      0.001737
      0.00000      5.51494     13.80383         0.000004      0.000007      0.014252
     -0.00000      5.51494     20.68020         0.000004      0.000003     -0.002422
      4.77608      2.75746      6.78587        -0.000007     -0.000008     -0.003053
      4.77608      2.75747     13.80029        -0.000008      0.000001     -0.006858
      4.77608      2.75747     20.65894        -0.000000     -0.000001      0.008643
      4.77608      2.75747      3.37714         0.000000     -0.000000     -0.005787
      4.77608      2.75747     10.24319        -0.000009     -0.000004      0.002835
      4.77608      2.75747     17.25628        -0.000003     -0.000006     -0.002769
     -0.00000      5.51494      3.35519         0.000004      0.000001     -0.000417
      0.00000      5.51494     10.25279        -0.000001      0.000003     -0.012670
     -0.00000      5.51494     17.21937         0.000004     -0.000001      0.002888
      3.67326      0.25074      1.66221         0.000831     -0.004210      0.000411
      3.69384      0.24929      8.57301         0.007427      0.004483      0.011548
      3.70638      0.24977     15.49158         0.005644      0.003174     -0.004270
      1.10471      8.01955      5.11344         0.004964     -0.009561     -0.009746
      1.27818      8.04086     12.03252        -0.000253      0.004401     -0.002299
      1.10664      8.02027     18.94287         0.000758     -0.007323      0.004040
      7.49839      3.05576      1.66221         0.003251      0.002803      0.000410
      7.48935      3.07431      8.57300        -0.007507      0.004149      0.011616
      7.48266      3.08493     15.49158        -0.005525      0.003302     -0.004235
     -2.72142      5.21934      5.11344         0.005776      0.009091     -0.009674
     -2.82660      5.35892     12.03252        -0.003837     -0.002340     -0.002342
     -2.72301      5.22066     18.94287         0.005930      0.004295      0.004069
      3.15659      4.96590      1.66221        -0.004041      0.001404      0.000401
      3.14505      4.94881      8.57300         0.000205     -0.008647      0.011601
      3.13920      4.93771     15.49158        -0.000098     -0.006462     -0.004260
      1.61670      3.30592      5.11344        -0.010783      0.000434     -0.009716
      1.54841      3.14505     12.03252         0.004040     -0.002156     -0.002291
      1.61636      3.30389     18.94287        -0.006695      0.003048      0.004008
     -0.00000      0.00000      6.34731         0.000000     -0.000000     -0.000629
      0.00000     -0.00000      9.73679         0.000000      0.000001     -0.004311
     -0.00000     -0.00000     20.13734        -0.000001     -0.000001     -0.009338
     -4.77607      8.27241      2.87494         0.000001     -0.000001     -0.001598
     -4.77607      8.27241     16.80568        -0.000003     -0.000001     -0.007749
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000016      0.017799


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85125075 eV

  energy  without entropy=     -926.85125075  energy(sigma->0) =     -926.85125075
 
 d Force = 0.9854264E-04[-0.109E-04, 0.208E-03]  d Energy = 0.9719453E-04 0.135E-05
 d Force = 0.1953222E+01[ 0.195E+01, 0.196E+01]  d Ewald  = 0.1953223E+01-0.112E-05


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60876.67 KBytes
  max/ min on nodes  :       5699.03       4749.09

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.70: real time    9.75


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4122
 total energy-change (2. order) : 0.7753563E-04  (-0.1122461E-01)
 number of electron     855.9999994 magnetization 
 augmentation part      122.1723580 magnetization 

 Broyden mixing:
  rms(total) = 0.88671E-02    rms(broyden)= 0.88290E-02
  rms(prec ) = 0.90006E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.04034452
  -Hartree energ DENC   =    -17778.62545560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22679780
  PAW double counting   =    101210.25228371  -101204.37487386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.21383381
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85117272 eV

  energy without entropy =     -926.85117272  energy(sigma->0) =     -926.85117272


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




----------------------------------------- Iteration   46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.2610661E-03  (-0.3085253E-03)
 number of electron     855.9999994 magnetization 
 augmentation part      122.1722008 magnetization 

 Broyden mixing:
  rms(total) = 0.33257E-02    rms(broyden)= 0.33132E-02
  rms(prec ) = 0.35092E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0161
  1.0161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.04034452
  -Hartree energ DENC   =    -17778.66121470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23033890
  PAW double counting   =    101211.65801898  -101205.78074556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.18174045
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85143378 eV

  energy without entropy =     -926.85143378  energy(sigma->0) =     -926.85143378


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




----------------------------------------- Iteration   46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.83: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.24: real time    1.25

 eigenvalue-minimisations  :  4713
 total energy-change (2. order) : 0.2794179E-04  (-0.9211073E-05)
 number of electron     855.9999994 magnetization 
 augmentation part      122.1721911 magnetization 

 Broyden mixing:
  rms(total) = 0.19475E-02    rms(broyden)= 0.19458E-02
  rms(prec ) = 0.20666E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5996
  1.0271  2.1721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.04034452
  -Hartree energ DENC   =    -17778.66193114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23074785
  PAW double counting   =    101212.27767656  -101206.40021026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.18159790
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85140584 eV

  energy without entropy =     -926.85140584  energy(sigma->0) =     -926.85140584


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




----------------------------------------- Iteration   46(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.12

 eigenvalue-minimisations  :  4028
 total energy-change (2. order) : 0.3994530E-05  (-0.5595993E-05)
 number of electron     855.9999994 magnetization 
 augmentation part      122.1722242 magnetization 

 Broyden mixing:
  rms(total) = 0.53520E-03    rms(broyden)= 0.53394E-03
  rms(prec ) = 0.57654E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4076
  2.0995  1.0616  1.0616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.04034452
  -Hartree energ DENC   =    -17778.66304379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23117433
  PAW double counting   =    101213.19254017  -101207.31466294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.18131866
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85140185 eV

  energy without entropy =     -926.85140185  energy(sigma->0) =     -926.85140185


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




----------------------------------------- Iteration   46(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.65: real time    0.65
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.05: real time    1.06

 eigenvalue-minimisations  :  3580
 total energy-change (2. order) : 0.1059190E-05  (-0.4424602E-06)
 number of electron     855.9999994 magnetization 
 augmentation part      122.1722015 magnetization 

 Broyden mixing:
  rms(total) = 0.24564E-03    rms(broyden)= 0.24541E-03
  rms(prec ) = 0.26503E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3961
  2.2651  1.1830  1.1830  0.9533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.04034452
  -Hartree energ DENC   =    -17778.66426590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23137649
  PAW double counting   =    101213.30477823  -101207.42687392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.18032473
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85140079 eV

  energy without entropy =     -926.85140079  energy(sigma->0) =     -926.85140079


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




----------------------------------------- Iteration   46(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.43: real time    0.43
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.78: real time    0.79

 eigenvalue-minimisations  :  2393
 total energy-change (2. order) : 0.1808803E-07  (-0.8545027E-07)
 number of electron     855.9999994 magnetization 
 augmentation part      122.1722015 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.04034452
  -Hartree energ DENC   =    -17778.66300885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23137762
  PAW double counting   =    101213.43172126  -101207.55368351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.18171634
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85140077 eV

  energy without entropy =     -926.85140077  energy(sigma->0) =     -926.85140077


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




 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 -71.2765       2 -71.5740       3 -71.6655       4 -71.3872       5 -71.9097
       6 -71.2967       7 -71.2765       8 -71.5740       9 -71.6655      10 -71.3872
      11 -71.9097      12 -71.2967      13 -71.2765      14 -71.5740      15 -71.6655
      16 -71.3872      17 -71.9097      18 -71.2967      19 -71.3440      20 -71.9372
      21 -71.3726      22 -71.2539      23 -71.6652      24 -71.5128      25 -71.3440
      26 -71.9372      27 -71.3726      28 -71.2539      29 -71.6652      30 -71.5128
      31 -71.3440      32 -71.9372      33 -71.3726      34 -71.2539      35 -71.6652
      36 -71.5128      37 -71.4933      38 -71.8452      39 -71.8193      40 -71.5946
      41 -72.1806      42 -71.5724      43 -71.4933      44 -71.8452      45 -71.8193
      46 -71.5946      47 -72.1806      48 -71.5724      49 -71.4933      50 -71.8452
      51 -71.8193      52 -71.5946      53 -72.1806      54 -71.5724      55 -71.4717
      56 -71.8124      57 -71.7756      58 -71.5647      59 -72.2888      60 -71.5431
      61 -71.4717      62 -71.8124      63 -71.7756      64 -71.5647      65 -72.2888
      66 -71.5431      67 -71.4717      68 -71.8124      69 -71.7756      70 -71.5647
      71 -72.2888      72 -71.5431      73 -70.9484      74 -71.1666      75 -71.0470
      76 -71.4141      77 -71.0182      78 -44.3532      79 -44.6776      80 -44.6037
      81 -44.4591      82 -45.3036      83 -44.4245      84 -44.3532      85 -44.6776
      86 -44.6037      87 -44.4591      88 -45.3036      89 -44.4245      90 -44.3532
      91 -44.6776      92 -44.6037      93 -44.4591      94 -45.3036      95 -44.4245
      96 -44.8884      97 -45.2064      98 -44.6937      99 -44.7607     100 -45.1289
     101 -44.6213     102 -44.7199     103 -45.2039     104 -44.8282     105 -44.6114
     106 -45.1437     107 -44.7717     108 -86.3093     109 -86.6536     110 -86.6197
     111 -86.4082     112 -87.0101     113 -86.3820     114 -86.3093     115 -86.6536
     116 -86.6197     117 -86.4082     118 -87.0101     119 -86.3820     120 -86.3093
     121 -86.6536     122 -86.6197     123 -86.4082     124 -87.0101     125 -86.3820
     126 -35.7791     127 -36.2621     128 -35.7296     129 -35.6758     130 -35.8133
 
 
 
 E-fermi :   2.2625     XC(G=0):  -9.9335     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4362      2.00000
      2     -36.4355      2.00000
      3     -36.4355      2.00000
      4     -36.3263      2.00000
      5     -36.3113      2.00000
      6     -36.2691      2.00000
      7     -36.2432      2.00000
      8     -35.9960      2.00000
      9     -35.9425      2.00000
     10     -35.8896      2.00000
     11     -35.8862      2.00000
     12     -35.8287      2.00000
     13     -35.8062      2.00000
     14     -35.8049      2.00000
     15     -35.8032      2.00000
     16     -35.8032      2.00000
     17     -35.7395      2.00000
     18     -35.7332      2.00000
     19     -35.7313      2.00000
     20     -35.7297      2.00000
     21     -35.7297      2.00000
     22     -35.5843      2.00000
     23     -35.5816      2.00000
     24     -35.5816      2.00000
     25     -35.5510      2.00000
     26     -35.5483      2.00000
     27     -35.5483      2.00000
     28     -35.4793      2.00000
     29     -35.4765      2.00000
     30     -35.4765      2.00000
     31     -18.6728      2.00000
     32     -18.6728      2.00000
     33     -18.6577      2.00000
     34     -18.4142      2.00000
     35     -18.3633      2.00000
     36     -18.3633      2.00000
     37     -18.3627      2.00000
     38     -18.2938      2.00000
     39     -18.2937      2.00000
     40     -18.1389      2.00000
     41     -18.1127      2.00000
     42     -18.0838      2.00000
     43     -18.0838      2.00000
     44     -18.0538      2.00000
     45     -18.0538      2.00000
     46     -18.0075      2.00000
     47     -17.9258      2.00000
     48     -17.9258      2.00000
     49     -17.7996      2.00000
     50     -17.7401      2.00000
     51     -17.7317      2.00000
     52     -17.7316      2.00000
     53     -17.5985      2.00000
     54     -17.5732      2.00000
     55     -17.5386      2.00000
     56     -17.5308      2.00000
     57     -17.5308      2.00000
     58     -17.4851      2.00000
     59     -17.4851      2.00000
     60     -17.4329      2.00000
     61     -17.4329      2.00000
     62     -17.3926      2.00000
     63     -17.3926      2.00000
     64     -17.3420      2.00000
     65     -17.2879      2.00000
     66     -17.2879      2.00000
     67     -17.2879      2.00000
     68     -17.2469      2.00000
     69     -17.2469      2.00000
     70     -17.2444      2.00000
     71     -17.2339      2.00000
     72     -17.1981      2.00000
     73     -17.1505      2.00000
     74     -17.1232      2.00000
     75     -17.1156      2.00000
     76     -17.1156      2.00000
     77     -17.0916      2.00000
     78     -17.0912      2.00000
     79     -17.0912      2.00000
     80     -17.0493      2.00000
     81     -17.0493      2.00000
     82     -17.0472      2.00000
     83     -17.0192      2.00000
     84     -17.0192      2.00000
     85     -17.0011      2.00000
     86     -17.0011      2.00000
     87     -16.9914      2.00000
     88     -16.9848      2.00000
     89     -16.9848      2.00000
     90     -16.9526      2.00000
     91     -16.9381      2.00000
     92     -16.9381      2.00000
     93     -16.9302      2.00000
     94     -16.9195      2.00000
     95     -16.9023      2.00000
     96     -16.9023      2.00000
     97     -16.8867      2.00000
     98     -16.8867      2.00000
     99     -16.8726      2.00000
    100     -16.8660      2.00000
    101     -16.8604      2.00000
    102     -16.8604      2.00000
    103     -16.8274      2.00000
    104     -16.8274      2.00000
    105     -16.8101      2.00000
    106     -16.8101      2.00000
    107     -16.8089      2.00000
    108     -16.7905      2.00000
    109     -16.7752      2.00000
    110     -16.7674      2.00000
    111     -16.7674      2.00000
    112     -16.7371      2.00000
    113     -16.7300      2.00000
    114     -16.7300      2.00000
    115     -16.7239      2.00000
    116     -16.7147      2.00000
    117     -16.7147      2.00000
    118     -16.7042      2.00000
    119     -16.7042      2.00000
    120     -16.6804      2.00000
    121     -16.6804      2.00000
    122     -16.6439      2.00000
    123     -16.6439      2.00000
    124     -16.6201      2.00000
    125     -16.6145      2.00000
    126     -16.6025      2.00000
    127     -16.6025      2.00000
    128     -16.5880      2.00000
    129     -16.5880      2.00000
    130     -16.5851      2.00000
    131     -16.5088      2.00000
    132     -16.5088      2.00000
    133     -16.4894      2.00000
    134     -16.4697      2.00000
    135     -16.4697      2.00000
    136     -16.4440      2.00000
    137     -16.3886      2.00000
    138     -16.3886      2.00000
    139     -15.8255      2.00000
    140     -15.8255      2.00000
    141     -15.8027      2.00000
    142     -15.7080      2.00000
    143     -15.7080      2.00000
    144     -15.6825      2.00000
    145     -15.5066      2.00000
    146     -15.5066      2.00000
    147     -15.5043      2.00000
    148     -15.4600      2.00000
    149     -15.4370      2.00000
    150     -15.4370      2.00000
    151     -15.4206      2.00000
    152     -15.4136      2.00000
    153     -15.4135      2.00000
    154     -15.3383      2.00000
    155     -15.3299      2.00000
    156     -15.3299      2.00000
    157     -15.2799      2.00000
    158     -15.2671      2.00000
    159     -15.2671      2.00000
    160     -15.2365      2.00000
    161     -15.2346      2.00000
    162     -15.2346      2.00000
    163     -15.2304      2.00000
    164     -15.2016      2.00000
    165     -15.2016      2.00000
    166     -15.1837      2.00000
    167     -15.1812      2.00000
    168     -15.1811      2.00000
    169     -15.1371      2.00000
    170     -15.1371      2.00000
    171     -15.1165      2.00000
    172     -15.1032      2.00000
    173     -15.1032      2.00000
    174     -15.0770      2.00000
    175     -15.0222      2.00000
    176     -15.0174      2.00000
    177     -15.0174      2.00000
    178     -14.9950      2.00000
    179     -14.9950      2.00000
    180     -14.9880      2.00000
    181     -14.9740      2.00000
    182     -14.9740      2.00000
    183     -14.9734      2.00000
    184     -14.9360      2.00000
    185     -14.9034      2.00000
    186     -14.8962      2.00000
    187     -14.8962      2.00000
    188     -14.8782      2.00000
    189     -14.8782      2.00000
    190     -14.8637      2.00000
    191     -14.8016      2.00000
    192     -14.8016      2.00000
    193     -14.7891      2.00000
    194     -14.7151      2.00000
    195     -14.6194      2.00000
    196     -14.5818      2.00000
    197     -14.4969      2.00000
    198      -5.6013      2.00000
    199      -5.3393      2.00000
    200      -5.3393      2.00000
    201      -5.2098      2.00000
    202      -5.1662      2.00000
    203      -5.0123      2.00000
    204      -5.0123      2.00000
    205      -4.9875      2.00000
    206      -4.9614      2.00000
    207      -4.9614      2.00000
    208      -4.8579      2.00000
    209      -4.7764      2.00000
    210      -4.7764      2.00000
    211      -4.7157      2.00000
    212      -4.7157      2.00000
    213      -4.6859      2.00000
    214      -4.6308      2.00000
    215      -4.6308      2.00000
    216      -3.4021      2.00000
    217      -3.4021      2.00000
    218      -3.3949      2.00000
    219      -3.2878      2.00000
    220      -3.1342      2.00000
    221      -3.1342      2.00000
    222      -3.1309      2.00000
    223      -3.1150      2.00000
    224      -3.1150      2.00000
    225      -3.0842      2.00000
    226      -3.0227      2.00000
    227      -2.9855      2.00000
    228      -2.9855      2.00000
    229      -2.9816      2.00000
    230      -2.9726      2.00000
    231      -2.9726      2.00000
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    483       9.3149      0.00000
    484       9.3283      0.00000
    485       9.3544      0.00000
    486       9.3608      0.00000
    487       9.3726      0.00000
    488       9.3857      0.00000
    489       9.4092      0.00000
    490       9.4192      0.00000
    491       9.4357      0.00000
    492       9.4442      0.00000
    493       9.4710      0.00000
    494       9.4929      0.00000
    495       9.5022      0.00000
    496       9.5135      0.00000
    497       9.5178      0.00000
    498       9.5341      0.00000
    499       9.5390      0.00000
    500       9.5621      0.00000
    501       9.5662      0.00000
    502       9.5761      0.00000
    503       9.5896      0.00000
    504       9.6108      0.00000
    505       9.6204      0.00000
    506       9.6300      0.00000
    507       9.6491      0.00000
    508       9.6559      0.00000
    509       9.6631      0.00000
    510       9.6873      0.00000
    511       9.6877      0.00000
    512       9.7109      0.00000
    513       9.7192      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
 12.340 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.320  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.519   0.026   0.020  10.241  -0.035  -0.027
 -0.065   0.083   0.026  -8.597  -0.053  -0.035  10.346   0.071
 -0.043   0.054   0.020  -0.053  -8.549  -0.027   0.071  10.282
 -0.029   0.037  10.241  -0.035  -0.027 -12.160   0.047   0.036
  0.082  -0.105  -0.035  10.346   0.071   0.047 -12.301  -0.095
  0.054  -0.069  -0.027   0.071  10.282   0.036  -0.095 -12.215
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.152  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16634.36552-16634.37857-15276.75389     0.00208    -0.00175     0.00012
  Hartree  5685.72992  5685.72166  6407.20737     0.00036    -0.00043    -0.00011
  E(xc)   -4017.16774 -4017.16790 -4012.27734    -0.00012    -0.00000    -0.00000
  Local   -2181.63766 -2181.61918 -4200.32636    -0.00488     0.00206     0.00013
  n-local -2152.72400 -2152.72344 -2169.20435     0.00150    -0.00005    -0.00003
  augment  1156.33051  1156.33262  1158.76499     0.00091     0.00001    -0.00001
  Kinetic 14973.82810 14973.82718 14923.42549    -0.00074     0.00015    -0.00011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.02660   -50.02783   -49.18428    -0.00089    -0.00002    -0.00001
  in kB     -48.91966   -48.92087   -48.09598    -0.00087    -0.00002    -0.00001
  external pressure =      -48.65 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.433E+01 0.107E+03   -.111E+03 0.513E+01 -.134E+03   0.175E+02 -.945E+01 0.267E+02   -.224E-03 -.746E-05 0.631E-03
   0.973E+02 0.105E+02 0.712E+02   -.116E+03 -.196E+01 -.986E+02   0.185E+02 -.850E+01 0.274E+02   -.327E-03 -.322E-03 -.471E-03
   0.131E+03 0.156E+02 0.128E+03   -.148E+03 -.522E+01 -.154E+03   0.171E+02 -.104E+02 0.256E+02   0.217E-03 0.135E-05 -.423E-03
   -.866E+02 0.250E+01 -.126E+03   0.102E+03 -.135E+02 0.152E+03   -.159E+02 0.110E+02 -.267E+02   0.540E-04 0.377E-04 -.699E-03
   -.152E+03 -.110E+02 -.745E+02   0.170E+03 0.126E+01 0.102E+03   -.180E+02 0.972E+01 -.278E+02   0.483E-04 0.172E-03 -.684E-03
   -.877E+02 -.173E+01 -.896E+02   0.104E+03 -.877E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   0.221E-03 0.607E-04 0.860E-03
   -.507E+02 0.791E+02 0.107E+03   0.512E+02 -.989E+02 -.134E+03   -.547E+00 0.199E+02 0.267E+02   0.118E-03 -.190E-03 0.632E-03
   -.577E+02 0.790E+02 0.712E+02   0.596E+02 -.993E+02 -.986E+02   -.188E+01 0.203E+02 0.274E+02   0.441E-03 -.123E-03 -.472E-03
   -.789E+02 0.106E+03 0.128E+03   0.785E+02 -.126E+03 -.154E+03   0.402E+00 0.200E+02 0.256E+02   -.110E-03 0.186E-03 -.423E-03
   0.411E+02 -.762E+02 -.126E+03   -.395E+02 0.955E+02 0.152E+03   -.161E+01 -.193E+02 -.267E+02   -.593E-04 0.278E-04 -.700E-03
   0.856E+02 -.126E+03 -.745E+02   -.862E+02 0.147E+03 0.102E+03   0.580E+00 -.204E+02 -.278E+02   -.173E-03 -.433E-04 -.685E-03
   0.453E+02 -.751E+02 -.896E+02   -.445E+02 0.947E+02 0.117E+03   -.809E+00 -.196E+02 -.276E+02   -.163E-03 0.161E-03 0.860E-03
   -.432E+02 -.834E+02 0.107E+03   0.601E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   0.105E-03 0.198E-03 0.632E-03
   -.396E+02 -.895E+02 0.712E+02   0.562E+02 0.101E+03 -.986E+02   -.166E+02 -.118E+02 0.274E+02   -.114E-03 0.444E-03 -.470E-03
   -.519E+02 -.121E+03 0.128E+03   0.695E+02 0.131E+03 -.154E+03   -.176E+02 -.967E+01 0.256E+02   -.106E-03 -.189E-03 -.423E-03
   0.455E+02 0.737E+02 -.126E+03   -.630E+02 -.820E+02 0.152E+03   0.175E+02 0.825E+01 -.267E+02   0.593E-05 -.658E-04 -.699E-03
   0.666E+02 0.137E+03 -.745E+02   -.840E+02 -.148E+03 0.102E+03   0.174E+02 0.107E+02 -.278E+02   0.125E-03 -.129E-03 -.684E-03
   0.423E+02 0.768E+02 -.896E+02   -.597E+02 -.859E+02 0.117E+03   0.174E+02 0.910E+01 -.276E+02   -.586E-04 -.222E-03 0.861E-03
   -.939E+02 -.577E+01 0.896E+02   0.112E+03 -.343E+01 -.117E+03   -.178E+02 0.919E+01 0.272E+02   0.157E-03 -.711E-04 -.909E-03
   -.147E+03 -.106E+02 0.645E+02   0.166E+03 0.165E+01 -.918E+02   -.186E+02 0.892E+01 0.274E+02   -.369E-03 -.116E-03 0.297E-03
   -.922E+02 -.120E+01 0.129E+03   0.109E+03 -.851E+01 -.155E+03   -.171E+02 0.971E+01 0.264E+02   0.196E-03 0.654E-04 0.807E-03
   0.876E+02 0.256E+00 -.107E+03   -.104E+03 0.105E+02 0.135E+03   0.163E+02 -.107E+02 -.272E+02   -.304E-03 -.146E-03 -.853E-03
   0.116E+03 0.903E+01 -.129E+03   -.132E+03 0.236E+01 0.155E+03   0.161E+02 -.114E+02 -.262E+02   0.334E-03 -.257E-04 0.351E-03
   0.921E+02 0.738E+01 -.687E+02   -.109E+03 0.246E+01 0.967E+02   0.173E+02 -.983E+01 -.280E+02   -.223E-03 -.272E-03 0.762E-03
   0.520E+02 -.785E+02 0.896E+02   -.529E+02 0.985E+02 -.117E+03   0.951E+00 -.200E+02 0.272E+02   -.168E-04 0.172E-03 -.908E-03
   0.827E+02 -.122E+03 0.645E+02   -.843E+02 0.143E+03 -.918E+02   0.158E+01 -.206E+02 0.274E+02   0.285E-03 -.262E-03 0.298E-03
   0.471E+02 -.792E+02 0.129E+03   -.473E+02 0.989E+02 -.155E+03   0.149E+00 -.197E+02 0.264E+02   -.154E-03 0.138E-03 0.806E-03
   -.440E+02 0.757E+02 -.107E+03   0.429E+02 -.952E+02 0.135E+03   0.113E+01 0.195E+02 -.272E+02   0.278E-03 -.190E-03 -.854E-03
   -.657E+02 0.957E+02 -.129E+03   0.638E+02 -.115E+03 0.155E+03   0.183E+01 0.196E+02 -.262E+02   -.145E-03 0.304E-03 0.348E-03
   -.525E+02 0.761E+02 -.687E+02   0.526E+02 -.960E+02 0.967E+02   -.150E+00 0.199E+02 -.280E+02   0.347E-03 -.581E-04 0.763E-03
   0.420E+02 0.842E+02 0.896E+02   -.589E+02 -.951E+02 -.117E+03   0.169E+02 0.108E+02 0.272E+02   -.140E-03 -.101E-03 -.908E-03
   0.644E+02 0.133E+03 0.645E+02   -.814E+02 -.144E+03 -.918E+02   0.170E+02 0.117E+02 0.274E+02   0.852E-04 0.377E-03 0.296E-03
   0.450E+02 0.804E+02 0.129E+03   -.620E+02 -.904E+02 -.155E+03   0.170E+02 0.997E+01 0.264E+02   -.414E-04 -.202E-03 0.806E-03
   -.436E+02 -.760E+02 -.107E+03   0.610E+02 0.847E+02 0.135E+03   -.174E+02 -.876E+01 -.272E+02   0.247E-04 0.336E-03 -.854E-03
   -.500E+02 -.105E+03 -.129E+03   0.679E+02 0.113E+03 0.155E+03   -.179E+02 -.822E+01 -.262E+02   -.189E-03 -.278E-03 0.348E-03
   -.397E+02 -.835E+02 -.687E+02   0.569E+02 0.936E+02 0.967E+02   -.172E+02 -.101E+02 -.280E+02   -.123E-03 0.329E-03 0.763E-03
   -.634E+02 -.240E+02 0.456E+00   0.891E+02 0.431E+02 -.410E+00   -.257E+02 -.192E+02 -.438E-01   -.116E-04 -.247E-04 -.455E-04
   -.666E+02 -.219E+02 -.346E+02   0.924E+02 0.410E+02 0.347E+02   -.258E+02 -.191E+02 -.835E-01   -.309E-03 0.534E-03 -.151E-03
   -.677E+02 -.183E+02 0.355E+02   0.937E+02 0.372E+02 -.355E+02   -.259E+02 -.189E+02 -.361E-03   -.235E-03 0.524E-03 0.360E-03
   0.638E+02 0.238E+02 -.174E+02   -.896E+02 -.428E+02 0.174E+02   0.257E+02 0.191E+02 0.264E-01   -.235E-03 0.240E-04 -.114E-02
   0.544E+02 0.176E+02 -.212E+01   -.783E+02 -.394E+02 0.217E+01   0.239E+02 0.217E+02 -.503E-01   0.262E-03 0.985E-04 -.192E-03
   0.631E+02 0.230E+02 0.181E+02   -.888E+02 -.421E+02 -.178E+02   0.257E+02 0.191E+02 -.261E+00   -.152E-03 0.150E-03 0.118E-02
   0.524E+02 -.429E+02 0.456E+00   -.819E+02 0.556E+02 -.411E+00   0.295E+02 -.127E+02 -.438E-01   0.261E-04 0.250E-05 -.454E-04
   0.522E+02 -.467E+02 -.346E+02   -.817E+02 0.595E+02 0.347E+02   0.295E+02 -.128E+02 -.835E-01   -.310E-03 -.534E-03 -.151E-03
   0.497E+02 -.495E+02 0.355E+02   -.791E+02 0.625E+02 -.355E+02   0.294E+02 -.130E+02 -.460E-03   -.336E-03 -.465E-03 0.361E-03
   -.525E+02 0.434E+02 -.174E+02   0.819E+02 -.562E+02 0.174E+02   -.294E+02 0.128E+02 0.265E-01   0.968E-04 -.216E-03 -.114E-02
   -.425E+02 0.383E+02 -.212E+01   0.733E+02 -.481E+02 0.217E+01   -.308E+02 0.984E+01 -.502E-01   -.217E-03 0.177E-03 -.193E-03
   -.515E+02 0.432E+02 0.181E+02   0.809E+02 -.559E+02 -.178E+02   -.294E+02 0.127E+02 -.261E+00   -.534E-04 -.207E-03 0.118E-02
   0.109E+02 0.668E+02 0.455E+00   -.719E+01 -.987E+02 -.410E+00   -.373E+01 0.319E+02 -.438E-01   -.147E-04 0.213E-04 -.458E-04
   0.144E+02 0.686E+02 -.346E+02   -.107E+02 -.101E+03 0.347E+02   -.367E+01 0.319E+02 -.835E-01   0.616E-03 -.961E-06 -.151E-03
   0.180E+02 0.678E+02 0.355E+02   -.146E+02 -.998E+02 -.355E+02   -.343E+01 0.319E+02 -.352E-03   0.570E-03 -.582E-04 0.360E-03
   -.113E+02 -.672E+02 -.174E+02   0.772E+01 0.990E+02 0.174E+02   0.363E+01 -.318E+02 0.265E-01   0.138E-03 0.192E-03 -.114E-02
   -.119E+02 -.559E+02 -.212E+01   0.501E+01 0.875E+02 0.217E+01   0.687E+01 -.316E+02 -.502E-01   -.470E-04 -.274E-03 -.192E-03
   -.116E+02 -.662E+02 0.181E+02   0.793E+01 0.980E+02 -.178E+02   0.369E+01 -.318E+02 -.261E+00   0.206E-03 0.564E-04 0.118E-02
   -.860E+02 0.133E+02 0.307E+01   0.114E+03 0.146E+01 -.375E+01   -.285E+02 -.148E+02 0.684E+00   0.466E-04 0.113E-03 -.603E-04
   -.882E+02 0.174E+02 -.237E+02   0.117E+03 -.245E+01 0.220E+02   -.285E+02 -.149E+02 0.168E+01   -.153E-03 0.101E-04 -.417E-03
   -.904E+02 0.202E+02 0.298E+02   0.119E+03 -.532E+01 -.295E+02   -.287E+02 -.149E+02 -.247E+00   0.898E-04 0.144E-03 0.378E-03
   0.861E+02 -.128E+02 -.152E+02   -.115E+03 -.204E+01 0.143E+02   0.286E+02 0.148E+02 0.941E+00   -.332E-05 0.473E-04 -.114E-02
   0.698E+02 0.803E+01 -.126E+01   -.957E+02 -.243E+02 0.882E+00   0.259E+02 0.162E+02 0.384E+00   0.292E-03 0.177E-03 0.120E-03
   0.855E+02 -.120E+02 0.223E+02   -.114E+03 -.286E+01 -.228E+02   0.285E+02 0.148E+02 0.469E+00   0.171E-04 -.561E-05 0.116E-02
   0.315E+02 -.811E+02 0.307E+01   -.585E+02 0.984E+02 -.376E+01   0.270E+02 -.173E+02 0.684E+00   -.121E-03 -.169E-04 -.603E-04
   0.290E+02 -.851E+02 -.237E+02   -.562E+02 0.102E+03 0.220E+02   0.272E+02 -.172E+02 0.168E+01   0.653E-04 -.136E-03 -.417E-03
   0.277E+02 -.884E+02 0.298E+02   -.549E+02 0.106E+03 -.295E+02   0.272E+02 -.174E+02 -.247E+00   -.172E-03 0.679E-05 0.378E-03
   -.320E+02 0.810E+02 -.152E+02   0.591E+02 -.983E+02 0.143E+02   -.271E+02 0.173E+02 0.941E+00   -.398E-04 -.267E-04 -.114E-02
   -.418E+02 0.564E+02 -.126E+01   0.688E+02 -.707E+02 0.882E+00   -.270E+02 0.143E+02 0.384E+00   -.297E-03 0.165E-03 0.120E-03
   -.324E+02 0.800E+02 0.223E+02   0.594E+02 -.972E+02 -.228E+02   -.271E+02 0.172E+02 0.469E+00   -.380E-05 0.178E-04 0.116E-02
   0.545E+02 0.678E+02 0.307E+01   -.560E+02 -.999E+02 -.375E+01   0.144E+01 0.320E+02 0.684E+00   0.751E-04 -.961E-04 -.602E-04
   0.592E+02 0.677E+02 -.237E+02   -.604E+02 -.998E+02 0.220E+02   0.130E+01 0.321E+02 0.168E+01   0.849E-04 0.126E-03 -.417E-03
   0.627E+02 0.682E+02 0.298E+02   -.642E+02 -.100E+03 -.295E+02   0.147E+01 0.323E+02 -.247E+00   0.796E-04 -.151E-03 0.377E-03
   -.541E+02 -.682E+02 -.152E+02   0.556E+02 0.100E+03 0.143E+02   -.147E+01 -.321E+02 0.941E+00   0.425E-04 -.207E-04 -.114E-02
   -.279E+02 -.644E+02 -.126E+01   0.268E+02 0.950E+02 0.882E+00   0.113E+01 -.305E+02 0.384E+00   0.594E-05 -.338E-03 0.120E-03
   -.531E+02 -.680E+02 0.223E+02   0.545E+02 0.100E+03 -.228E+02   -.140E+01 -.321E+02 0.469E+00   -.135E-04 -.129E-04 0.116E-02
   -.108E-03 -.510E-03 0.293E+02   0.747E-04 0.521E-03 -.622E+02   0.315E-04 -.984E-05 0.329E+02   -.494E-06 0.490E-07 -.179E-03
   0.508E-03 -.522E-03 0.106E+03   -.573E-03 0.506E-03 -.139E+03   0.621E-04 0.175E-04 0.325E+02   0.140E-06 0.204E-06 0.174E-02
   0.254E-03 0.476E-03 0.809E+01   -.216E-03 -.506E-03 -.410E+02   -.378E-04 0.293E-04 0.329E+02   0.199E-06 -.120E-06 -.130E-02
   -.172E-03 -.673E-03 -.437E+02   0.100E-03 0.706E-03 0.103E+02   0.737E-04 -.350E-04 0.334E+02   0.979E-06 -.176E-06 0.106E-02
   0.252E-03 0.193E-03 0.484E+02   -.231E-03 -.168E-03 -.812E+02   -.228E-04 -.272E-04 0.328E+02   -.228E-06 -.134E-06 0.623E-03
   0.108E+03 0.484E+02 0.490E+01   -.106E+03 -.492E+02 -.483E+01   -.196E+01 0.763E+00 -.732E-01   -.318E-03 -.442E-03 -.695E-05
   0.116E+03 0.581E+02 -.812E+02   -.115E+03 -.589E+02 0.804E+02   -.185E+01 0.785E+00 0.747E+00   0.136E-03 0.216E-03 -.164E-03
   0.127E+03 0.645E+02 0.102E+03   -.125E+03 -.656E+02 -.101E+03   -.178E+01 0.102E+01 -.989E+00   0.717E-04 0.140E-05 0.712E-03
   -.108E+03 -.478E+02 -.329E+02   0.106E+03 0.486E+02 0.326E+02   0.200E+01 -.763E+00 0.365E+00   -.369E-04 0.425E-03 -.212E-02
   -.145E+03 -.184E+03 -.104E+02   0.142E+03 0.182E+03 0.104E+02   0.302E+01 0.229E+01 -.188E-01   0.541E-04 -.356E-03 -.362E-03
   -.107E+03 -.473E+02 0.423E+02   0.105E+03 0.481E+02 -.418E+02   0.202E+01 -.757E+00 -.490E+00   0.108E-03 0.566E-03 0.194E-02
   -.957E+02 0.690E+02 0.490E+01   0.954E+02 -.669E+02 -.483E+01   0.318E+00 -.208E+01 -.731E-01   0.541E-03 -.541E-04 -.763E-05
   -.109E+03 0.717E+02 -.812E+02   0.108E+03 -.697E+02 0.804E+02   0.245E+00 -.200E+01 0.747E+00   -.254E-03 0.969E-05 -.164E-03
   -.119E+03 0.774E+02 0.102E+03   0.119E+03 -.753E+02 -.101E+03   0.355E-02 -.205E+01 -.989E+00   -.375E-04 0.611E-04 0.712E-03
   0.954E+02 -.695E+02 -.329E+02   -.950E+02 0.674E+02 0.326E+02   -.339E+00 0.211E+01 0.365E+00   -.349E-03 -.245E-03 -.212E-02
   0.232E+03 -.338E+02 -.104E+02   -.228E+03 0.324E+02 0.104E+02   -.350E+01 0.147E+01 -.188E-01   0.282E-03 0.225E-03 -.363E-03
   0.947E+02 -.694E+02 0.423E+02   -.944E+02 0.673E+02 -.418E+02   -.352E+00 0.212E+01 -.490E+00   -.544E-03 -.190E-03 0.194E-02
   -.119E+02 -.117E+03 0.490E+01   0.102E+02 0.116E+03 -.483E+01   0.164E+01 0.131E+01 -.731E-01   -.224E-03 0.496E-03 -.773E-05
   -.787E+01 -.130E+03 -.812E+02   0.627E+01 0.129E+03 0.804E+02   0.161E+01 0.121E+01 0.747E+00   0.119E-03 -.223E-03 -.164E-03
   -.742E+01 -.142E+03 0.102E+03   0.564E+01 0.141E+03 -.101E+03   0.178E+01 0.103E+01 -.989E+00   -.342E-04 -.615E-04 0.711E-03
   0.125E+02 0.117E+03 -.329E+02   -.108E+02 -.116E+03 0.326E+02   -.166E+01 -.135E+01 0.365E+00   0.385E-03 -.180E-03 -.212E-02
   -.867E+02 0.218E+03 -.104E+02   0.862E+02 -.214E+03 0.104E+02   0.475E+00 -.376E+01 -.188E-01   -.335E-03 0.132E-03 -.362E-03
   0.128E+02 0.117E+03 0.423E+02   -.111E+02 -.115E+03 -.418E+02   -.166E+01 -.137E+01 -.490E+00   0.436E-03 -.378E-03 0.194E-02
   -.440E-03 0.895E-03 -.111E+03   0.438E-03 -.872E-03 0.110E+03   0.110E-04 -.229E-04 0.510E+00   -.140E-05 0.104E-05 -.115E-02
   -.447E-03 0.104E-03 0.106E+02   0.450E-03 -.127E-03 -.927E+01   0.105E-05 0.166E-04 -.132E+01   -.333E-06 0.265E-05 -.220E-03
   0.129E-02 0.612E-03 -.317E+02   -.126E-02 -.611E-03 0.321E+02   -.329E-04 -.243E-05 -.375E+00   0.787E-06 0.572E-06 0.164E-02
   -.904E-03 0.280E-03 0.412E+00   0.879E-03 -.249E-03 -.124E+01   0.244E-04 -.316E-04 0.825E+00   -.584E-06 -.138E-05 -.961E-03
   0.733E-03 0.927E-04 0.105E+03   -.717E-03 -.962E-04 -.104E+03   -.112E-04 0.628E-05 -.117E+01   -.146E-05 -.547E-06 -.810E-03
   -.141E-02 0.319E-03 0.723E+02   0.138E-02 -.299E-03 -.722E+02   0.195E-04 -.212E-04 -.135E+00   0.170E-06 -.293E-07 0.202E-02
   -.921E-03 -.806E-03 -.739E+02   0.901E-03 0.794E-03 0.738E+02   0.193E-04 0.152E-04 0.190E+00   0.342E-06 -.358E-07 -.210E-02
   0.779E-03 0.101E-02 -.108E+03   -.758E-03 -.100E-02 0.107E+03   -.479E-04 -.956E-05 0.105E+01   -.136E-05 -.816E-06 0.421E-03
   -.771E-03 0.139E-02 0.222E+01   0.741E-03 -.134E-02 -.135E+01   0.276E-04 -.463E-04 -.869E+00   -.519E-06 -.686E-06 0.124E-02
   0.147E-02 0.179E-03 0.316E+02   -.144E-02 -.201E-03 -.320E+02   -.282E-04 0.200E-04 0.424E+00   0.464E-06 0.493E-06 -.174E-02
   0.264E-03 -.398E-03 -.138E+02   -.224E-03 0.372E-03 0.126E+02   -.295E-04 0.147E-04 0.122E+01   -.194E-05 0.218E-05 0.157E-03
   0.384E-03 0.562E-03 0.112E+03   -.375E-03 -.561E-03 -.111E+03   -.928E-05 -.155E-05 -.497E+00   -.947E-08 0.148E-05 0.145E-02
   0.968E+01 0.416E+02 0.136E+01   -.107E+02 -.408E+02 -.121E+01   0.101E+01 -.745E+00 -.144E+00   -.887E-04 -.107E-03 0.179E-04
   0.148E+02 0.454E+02 -.250E+02   -.158E+02 -.446E+02 0.248E+02   0.941E+00 -.757E+00 0.174E+00   0.915E-04 0.751E-04 0.125E-03
   0.162E+02 0.475E+02 0.281E+02   -.171E+02 -.467E+02 -.276E+02   0.905E+00 -.831E+00 -.539E+00   -.419E-04 0.377E-04 0.925E-04
   -.938E+01 -.415E+02 -.141E+02   0.104E+02 0.407E+02 0.140E+02   -.999E+00 0.812E+00 0.145E+00   0.123E-03 -.250E-03 -.923E-03
   -.388E+02 -.297E+02 -.198E+01   0.409E+02 0.291E+02 0.217E+01   -.219E+01 0.598E+00 -.178E+00   -.448E-04 0.237E-03 -.212E-03
   -.971E+01 -.413E+02 0.178E+02   0.107E+02 0.404E+02 -.174E+02   -.103E+01 0.841E+00 -.377E+00   0.164E-03 -.185E-03 0.967E-03
   -.408E+02 -.124E+02 0.136E+01   0.407E+02 0.112E+02 -.121E+01   0.141E+00 0.125E+01 -.144E+00   0.137E-03 -.241E-04 0.182E-04
   -.467E+02 -.983E+01 -.250E+02   0.465E+02 0.863E+01 0.248E+02   0.185E+00 0.119E+01 0.174E+00   -.110E-03 0.417E-04 0.125E-03
   -.492E+02 -.973E+01 0.281E+02   0.490E+02 0.853E+01 -.276E+02   0.267E+00 0.120E+01 -.539E+00   -.116E-04 -.551E-04 0.935E-04
   0.406E+02 0.126E+02 -.141E+02   -.405E+02 -.114E+02 0.140E+02   -.204E+00 -.127E+01 0.145E+00   0.155E-03 0.232E-03 -.922E-03
   0.451E+02 -.187E+02 -.199E+01   -.456E+02 0.209E+02 0.217E+01   0.576E+00 -.219E+01 -.177E+00   -.185E-03 -.155E-03 -.213E-03
   0.406E+02 0.122E+02 0.178E+02   -.404E+02 -.109E+02 -.174E+02   -.215E+00 -.131E+01 -.377E+00   0.777E-04 0.234E-03 0.966E-03
   0.312E+02 -.292E+02 0.136E+01   -.300E+02 0.297E+02 -.121E+01   -.115E+01 -.501E+00 -.144E+00   -.478E-04 0.131E-03 0.179E-04
   0.319E+02 -.355E+02 -.250E+02   -.307E+02 0.360E+02 0.248E+02   -.113E+01 -.437E+00 0.174E+00   0.200E-04 -.118E-03 0.125E-03
   0.330E+02 -.378E+02 0.281E+02   -.319E+02 0.381E+02 -.276E+02   -.117E+01 -.369E+00 -.539E+00   0.539E-04 0.165E-04 0.931E-04
   -.313E+02 0.289E+02 -.141E+02   0.301E+02 -.293E+02 0.140E+02   0.120E+01 0.459E+00 0.145E+00   -.278E-03 0.181E-04 -.923E-03
   -.632E+01 0.484E+02 -.199E+01   0.469E+01 -.500E+02 0.217E+01   0.161E+01 0.160E+01 -.177E+00   0.228E-03 -.825E-04 -.213E-03
   -.309E+02 0.290E+02 0.178E+02   0.297E+02 -.295E+02 -.174E+02   0.124E+01 0.468E+00 -.377E+00   -.242E-03 -.493E-04 0.966E-03
   0.319E-04 0.399E-04 -.787E+02   -.456E-04 -.420E-04 0.866E+02   0.124E-04 0.196E-05 -.786E+01   0.129E-06 -.298E-07 -.182E-03
   -.770E-04 -.105E-03 -.956E+02   0.992E-04 0.106E-03 0.103E+03   -.223E-04 0.120E-05 -.787E+01   0.201E-06 -.920E-07 -.471E-04
   0.421E-04 0.113E-03 -.733E+02   -.502E-04 -.124E-03 0.811E+02   0.840E-05 0.119E-04 -.785E+01   -.630E-07 -.445E-07 0.214E-03
   -.127E-04 -.996E-04 -.763E+02   0.279E-04 0.104E-03 0.842E+02   -.134E-04 -.514E-05 -.786E+01   -.701E-07 0.226E-07 -.161E-03
   -.398E-04 -.767E-04 -.655E+02   0.545E-04 0.770E-04 0.733E+02   0.480E-04 -.325E-04 -.787E+01   -.635E-08 0.567E-07 0.127E-03
 -----------------------------------------------------------------------------------------------
   0.433E-03 0.312E-03 -.123E+03   0.157E-12 -.183E-12 0.142E-12   -.557E-03 -.218E-03 0.123E+03   -.106E-04 0.505E-05 0.116E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84130      0.68328      0.42286         0.000280      0.002952      0.001615
      2.82496      0.65229      7.35593         0.007491      0.000828      0.006505
      2.91655      0.71510     14.23126        -0.000539      0.004281     -0.000772
      1.86218      7.53171      6.38128         0.001459     -0.000161     -0.002018
      2.10281      7.59717     13.26894         0.008799      0.005799      0.002322
      1.88259      7.55045     20.20021         0.003647     -0.002390      0.000071
      7.53979      2.11899      0.42287        -0.002683     -0.001223      0.001621
      7.57478      2.12034      7.35594        -0.004473      0.006079      0.006508
      7.47458      2.16826     14.23126        -0.003435     -0.002605     -0.000759
     -2.67767      6.11925      6.38128        -0.000586      0.001364     -0.001970
     -2.85467      6.29491     13.26894        -0.009431      0.004728      0.002319
     -2.70411      6.12756     20.20021         0.000249      0.004327      0.000040
      3.94716      5.47014      0.42287         0.002419     -0.001722      0.001610
      3.92850      5.49979      7.35594        -0.003006     -0.006895      0.006503
      3.93710      5.38905     14.23126         0.003978     -0.001667     -0.000757
      0.81549      2.89386      6.38128        -0.000879     -0.001190     -0.001993
      0.75186      2.65274     13.26894         0.000627     -0.010535      0.002317
      0.82152      2.86680     20.20021        -0.003860     -0.001940      0.000046
      1.94659      7.59564      3.88098         0.003574     -0.006221     -0.001400
      2.13516      7.62489     10.80585        -0.001550      0.001241     -0.007860
      1.93013      7.58035     17.69798        -0.001085     -0.001138     -0.000052
      2.90535      0.72690      2.92485        -0.001692      0.000621     -0.002220
      2.97224      0.75129      9.85793         0.002192      0.005956      0.005030
      2.90396      0.69503     16.73601         0.008806      0.004448      0.000590
     -2.77526      6.16039      3.88098         0.003606      0.006200     -0.001388
     -2.89485      6.30906     10.80585        -0.000302     -0.001930     -0.007898
     -2.75377      6.15378     17.69798         0.001533     -0.000369     -0.000053
      7.46997      2.15266      2.92485         0.000309     -0.001798     -0.002206
      7.41540      2.19839      9.85793        -0.006267     -0.001114      0.005092
      7.49826      2.16738     16.73601        -0.008252      0.005392      0.000596
      0.82865      2.78878      3.88098        -0.007172      0.000014     -0.001391
      0.75969      2.61087     10.80584         0.001844      0.000703     -0.007869
      0.82363      2.81069     17.69798        -0.000435      0.001523     -0.000056
      3.95291      5.39286      2.92485         0.001408      0.001166     -0.002197
      3.94060      5.32272      9.85793         0.004080     -0.004880      0.005053
      3.92602      5.40999     16.73601        -0.000553     -0.009852      0.000584
     -0.84684      4.02788      1.67081         0.002414      0.002171      0.001119
     -0.85597      4.04558      8.61493         0.001562      0.003008     -0.001255
     -0.85951      4.05196     15.46171         0.004862      0.001442      0.002422
      5.62017      4.25126      5.13450        -0.000246      0.002777      0.002854
      5.57919      4.31035     12.03973         0.008445     -0.009691     -0.002278
      5.62058      4.24953     18.94478        -0.001844      0.002597     -0.002548
      1.71125      5.52508      1.67081        -0.003085      0.000994      0.001125
      1.70049      5.50832      8.61493        -0.003341     -0.000165     -0.001254
      1.69673      5.50207     15.46171        -0.003674      0.003492      0.002422
      3.06038      2.74159      5.13450        -0.002277     -0.001612      0.002850
      3.02969      2.67655     12.03973         0.004230      0.012130     -0.002279
      3.06166      2.74281     18.94477        -0.001337     -0.002897     -0.002554
     -0.86442      6.99186      1.67081         0.000681     -0.003176      0.001130
     -0.84452      6.99091      8.61493         0.001810     -0.002830     -0.001258
     -0.83723      6.99079     15.46171        -0.001173     -0.004919      0.002429
      5.64770      1.27957      5.13450         0.002533     -0.001165      0.002846
      5.71936      1.28551     12.03973        -0.012612     -0.002497     -0.002286
      5.64599      1.28007     18.94478         0.003171      0.000297     -0.002557
      5.02742      1.02968      1.62952        -0.000910      0.005270     -0.001678
      5.04646      1.02801      8.50985         0.006047      0.006208     -0.009932
      5.06038      1.02693     15.48401         0.006296      0.009636      0.004464
     -0.25053      7.24405      5.07681        -0.000751     -0.002466     -0.003910
     -0.06462      7.22443     12.01473        -0.003797      0.005760      0.005856
     -0.24791      7.24257     18.91243        -0.001356     -0.005670      0.003313
      6.14672      3.83902      1.62951        -0.004121     -0.003377     -0.001665
      6.13864      3.85635      8.50984        -0.008285      0.002107     -0.009885
      6.13261      3.86895     15.48401        -0.011481      0.000633      0.004470
     -1.37219      4.43342      5.07681         0.002507      0.000580     -0.003905
     -1.44814      4.60424     12.01473        -0.003160     -0.006147      0.005857
     -1.37222      4.43643     18.91243         0.005598      0.001659      0.003320
      3.15411      3.40370      1.62952         0.004993     -0.001869     -0.001674
      3.14315      3.38804      8.50984         0.002316     -0.008298     -0.009885
      3.13524      3.37653     15.48400         0.005191     -0.010258      0.004462
      1.62271      4.86735      5.07681        -0.001760      0.001866     -0.003904
      1.51277      4.71617     12.01473         0.006907      0.000335      0.005865
      1.62012      4.86582     18.91243        -0.004252      0.004025      0.003312
      0.00000     -0.00000      1.89648        -0.000001      0.000001     -0.000267
     -4.77608      8.27241     15.82669        -0.000001      0.000001     -0.006549
     -0.00000      0.00000      5.36941         0.000002     -0.000002      0.002442
      0.00000     -0.00000      8.76193         0.000004     -0.000003      0.001259
     -0.00000      0.00000     19.15781        -0.000000     -0.000002     -0.008277
      1.19592      2.07065      1.65132         0.000990     -0.002137      0.000004
      1.19203      2.05729      8.50829         0.000086      0.004138     -0.003796
      1.19261      2.02467     15.53065         0.000126      0.000877      0.006386
      3.58184      6.20093      5.08793         0.000776      0.002041     -0.001805
      3.48159      5.90666     12.03663         0.002290     -0.001732      0.000759
      3.57634      6.19637     18.95208         0.001493      0.003577      0.001643
      7.16097      0.00037      1.65132         0.001356      0.001925      0.000008
      7.17448      0.00368      8.50829        -0.003632     -0.002008     -0.003794
      7.20244      0.02050     15.53066        -0.000885     -0.000307      0.006389
      2.39106      0.00150      5.08793        -0.002160     -0.000353     -0.001809
      2.69604      0.06182     12.03663         0.000355      0.002858      0.000755
      2.39777     -0.00098     18.95208        -0.003840     -0.000497      0.001643
     -3.58081      6.20139      1.65132        -0.002349      0.000209      0.000012
     -3.59042      6.21144      8.50829         0.003546     -0.002142     -0.003800
     -3.61897      6.22725     15.53065         0.000696     -0.000549      0.006390
     -1.19683      2.06997      5.08793         0.001383     -0.001697     -0.001803
     -1.40156      2.30394     12.03663        -0.002646     -0.001119      0.000760
     -1.19803      2.07703     18.95208         0.002356     -0.003075      0.001644
     -0.00000      5.51494      6.81503         0.000009      0.000000      0.005616
      0.00000      5.51494     13.80439         0.000004     -0.000004      0.009295
     -0.00000      5.51494     20.68019         0.000003     -0.000001     -0.002180
      4.77608      2.75746      6.78546         0.000001     -0.000002     -0.006028
      4.77608      2.75747     13.80018         0.000004      0.000002     -0.005957
      4.77608      2.75747     20.65934        -0.000000     -0.000002      0.001593
      4.77608      2.75747      3.37668         0.000001      0.000002      0.001259
      4.77608      2.75747     10.24301        -0.000027     -0.000003      0.003426
      4.77608      2.75747     17.25647        -0.000002     -0.000003     -0.000545
     -0.00000      5.51494      3.35512         0.000004     -0.000003     -0.000200
     -0.00000      5.51494     10.25262         0.000010     -0.000010     -0.008092
     -0.00000      5.51494     17.21968         0.000001     -0.000000     -0.000725
      3.67328      0.25074      1.66218         0.000125     -0.002139     -0.002668
      3.69417      0.24939      8.57308        -0.008714     -0.007145     -0.004504
      3.70676      0.24985     15.49164        -0.001874     -0.003825     -0.000701
      1.10487      8.01928      5.11306        -0.006131      0.018237      0.011026
      1.27823      8.04087     12.03251         0.001644     -0.009895      0.002519
      1.10672      8.02004     18.94309        -0.004117      0.015066     -0.010789
      7.49837      3.05578      1.66218         0.001772      0.001190     -0.002672
      7.48909      3.07455      8.57307         0.010405     -0.003876     -0.004445
      7.48240      3.08522     15.49164         0.004223      0.000301     -0.000724
     -2.72126      5.21962      5.11306        -0.012746     -0.014452      0.010962
     -2.82664      5.35896     12.03251         0.007879      0.006300      0.002553
     -2.72285      5.22084     18.94309        -0.011001     -0.011082     -0.010775
      3.15659      4.96589      1.66218        -0.001946      0.000939     -0.002666
      3.14498      4.94846      8.57308        -0.001869      0.011101     -0.004541
      3.13908      4.93734     15.49164        -0.002355      0.003518     -0.000701
      1.61639      3.30592      5.11306         0.018876     -0.003788      0.010990
      1.54841      3.14499     12.03251        -0.009489      0.003687      0.002524
      1.61612      3.30394     18.94309         0.015095     -0.004024     -0.010764
     -0.00000      0.00000      6.34745        -0.000000     -0.000001     -0.007672
      0.00000     -0.00000      9.73715         0.000001      0.000001      0.017917
     -0.00000     -0.00000     20.13665         0.000001     -0.000000      0.004208
     -4.77607      8.27241      2.87484         0.000003     -0.000002     -0.001066
     -4.77607      8.27241     16.80634         0.000064     -0.000033      0.005360
 -----------------------------------------------------------------------------------
    total drift:                               -0.000134      0.000099      0.020503


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85140077 eV

  energy  without entropy=     -926.85140077  energy(sigma->0) =     -926.85140077
 
 d Force = 0.1473296E-03[ 0.292E-04, 0.265E-03]  d Energy = 0.1500196E-03-0.269E-05
 d Force =-0.1171557E+01[-0.117E+01,-0.117E+01]  d Ewald  =-0.1171556E+01-0.148E-05


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000150  1 .order   -0.000147   -0.000265   -0.000029
  (g-gl).g = 0.219E-03      g.g   = 0.211E-03  gl.gl    = 0.484E-03
 g(Force)  = 0.211E-03   g(Stress)= 0.000E+00 ortho     = 0.109E-04
 gamma     =   0.45251
 trial     =   1.22970
 opt step  =   1.38161  (harmonic =   1.38161) maximal distance =0.00106409
 next E    =  -926.851400   (d E  =  -0.00015)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60877.43 KBytes
  max/ min on nodes  :       5699.07       4749.30

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time    9.20: real time    9.24


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.66: real time    1.68
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.78: real time    1.80

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.1353590E-05  (-0.1719442E-03)
 number of electron     855.9999994 magnetization 
 augmentation part      122.1722616 magnetization 

 Broyden mixing:
  rms(total) = 0.11068E-02    rms(broyden)= 0.11021E-02
  rms(prec ) = 0.11237E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.89538632
  -Hartree energ DENC   =    -17778.79220799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23192264
  PAW double counting   =    101213.49744864  -101207.61931806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.19811191
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85139944 eV

  energy without entropy =     -926.85139944  energy(sigma->0) =     -926.85139944


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




----------------------------------------- Iteration   47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.06: real time    0.05
    EDDIAG:  cpu time    0.35: real time    0.36
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.34: real time    1.36

 eigenvalue-minimisations  :  4086
 total energy-change (2. order) :-0.4339279E-05  (-0.5006744E-05)
 number of electron     855.9999994 magnetization 
 augmentation part      122.1722393 magnetization 

 Broyden mixing:
  rms(total) = 0.40667E-03    rms(broyden)= 0.40506E-03
  rms(prec ) = 0.42962E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0182
  1.0182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.89538632
  -Hartree energ DENC   =    -17778.79645477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23235719
  PAW double counting   =    101213.65623734  -101207.77813826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.19427251
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85140378 eV

  energy without entropy =     -926.85140378  energy(sigma->0) =     -926.85140378


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




----------------------------------------- Iteration   47(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.46: real time    0.46
    ORTHCH:  cpu time    0.08: real time    0.08
       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    0.86: real time    0.87

 eigenvalue-minimisations  :  2452
 total energy-change (2. order) : 0.5167094E-06  (-0.1434346E-06)
 number of electron     855.9999994 magnetization 
 augmentation part      122.1722394 magnetization 

 Broyden mixing:
  rms(total) = 0.23762E-03    rms(broyden)= 0.23742E-03
  rms(prec ) = 0.25284E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6131
  1.0294  2.1967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.89538632
  -Hartree energ DENC   =    -17778.79615070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23238645
  PAW double counting   =    101213.73900036  -101207.86086032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.19464628
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85140326 eV

  energy without entropy =     -926.85140326  energy(sigma->0) =     -926.85140326


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




----------------------------------------- Iteration   47(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.45: real time    0.45
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.80: real time    0.81

 eigenvalue-minimisations  :  2411
 total energy-change (2. order) : 0.1676381E-07  (-0.1082631E-06)
 number of electron     855.9999994 magnetization 
 augmentation part      122.1722394 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.89538632
  -Hartree energ DENC   =    -17778.79573666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23241830
  PAW double counting   =    101213.85406518  -101207.97586340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.19515391
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85140324 eV

  energy without entropy =     -926.85140324  energy(sigma->0) =     -926.85140324


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




 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 -71.2769       2 -71.5736       3 -71.6655       4 -71.3873       5 -71.9092
       6 -71.2971       7 -71.2769       8 -71.5736       9 -71.6655      10 -71.3873
      11 -71.9092      12 -71.2971      13 -71.2769      14 -71.5736      15 -71.6655
      16 -71.3873      17 -71.9092      18 -71.2971      19 -71.3445      20 -71.9368
      21 -71.3727      22 -71.2544      23 -71.6653      24 -71.5127      25 -71.3445
      26 -71.9368      27 -71.3727      28 -71.2544      29 -71.6653      30 -71.5127
      31 -71.3445      32 -71.9368      33 -71.3727      34 -71.2544      35 -71.6653
      36 -71.5126      37 -71.4939      38 -71.8448      39 -71.8190      40 -71.5944
      41 -72.1806      42 -71.5723      43 -71.4939      44 -71.8448      45 -71.8190
      46 -71.5944      47 -72.1806      48 -71.5723      49 -71.4939      50 -71.8448
      51 -71.8190      52 -71.5944      53 -72.1806      54 -71.5723      55 -71.4721
      56 -71.8124      57 -71.7754      58 -71.5649      59 -72.2883      60 -71.5433
      61 -71.4721      62 -71.8124      63 -71.7754      64 -71.5649      65 -72.2883
      66 -71.5433      67 -71.4721      68 -71.8124      69 -71.7754      70 -71.5649
      71 -72.2883      72 -71.5434      73 -70.9491      74 -71.1666      75 -71.0471
      76 -71.4137      77 -71.0184      78 -44.3538      79 -44.6775      80 -44.6035
      81 -44.4591      82 -45.3033      83 -44.4247      84 -44.3538      85 -44.6775
      86 -44.6035      87 -44.4591      88 -45.3033      89 -44.4246      90 -44.3538
      91 -44.6775      92 -44.6035      93 -44.4591      94 -45.3033      95 -44.4246
      96 -44.8883      97 -45.2058      98 -44.6941      99 -44.7603     100 -45.1290
     101 -44.6213     102 -44.7200     103 -45.2041     104 -44.8279     105 -44.6119
     106 -45.1432     107 -44.7716     108 -86.3098     109 -86.6534     110 -86.6196
     111 -86.4083     112 -87.0096     113 -86.3821     114 -86.3098     115 -86.6534
     116 -86.6196     117 -86.4083     118 -87.0096     119 -86.3821     120 -86.3098
     121 -86.6534     122 -86.6196     123 -86.4083     124 -87.0096     125 -86.3821
     126 -35.7791     127 -36.2623     128 -35.7305     129 -35.6765     130 -35.8135
 
 
 
 E-fermi :   2.2622     XC(G=0):  -9.9335     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4359      2.00000
      2     -36.4352      2.00000
      3     -36.4352      2.00000
      4     -36.3256      2.00000
      5     -36.3115      2.00000
      6     -36.2686      2.00000
      7     -36.2433      2.00000
      8     -35.9959      2.00000
      9     -35.9422      2.00000
     10     -35.8895      2.00000
     11     -35.8858      2.00000
     12     -35.8288      2.00000
     13     -35.8061      2.00000
     14     -35.8053      2.00000
     15     -35.8031      2.00000
     16     -35.8031      2.00000
     17     -35.7396      2.00000
     18     -35.7330      2.00000
     19     -35.7318      2.00000
     20     -35.7295      2.00000
     21     -35.7295      2.00000
     22     -35.5844      2.00000
     23     -35.5817      2.00000
     24     -35.5817      2.00000
     25     -35.5511      2.00000
     26     -35.5484      2.00000
     27     -35.5484      2.00000
     28     -35.4799      2.00000
     29     -35.4771      2.00000
     30     -35.4771      2.00000
     31     -18.6725      2.00000
     32     -18.6725      2.00000
     33     -18.6574      2.00000
     34     -18.4141      2.00000
     35     -18.3631      2.00000
     36     -18.3631      2.00000
     37     -18.3626      2.00000
     38     -18.2936      2.00000
     39     -18.2936      2.00000
     40     -18.1390      2.00000
     41     -18.1129      2.00000
     42     -18.0840      2.00000
     43     -18.0840      2.00000
     44     -18.0540      2.00000
     45     -18.0540      2.00000
     46     -18.0079      2.00000
     47     -17.9261      2.00000
     48     -17.9261      2.00000
     49     -17.7994      2.00000
     50     -17.7398      2.00000
     51     -17.7313      2.00000
     52     -17.7313      2.00000
     53     -17.5983      2.00000
     54     -17.5729      2.00000
     55     -17.5383      2.00000
     56     -17.5306      2.00000
     57     -17.5306      2.00000
     58     -17.4848      2.00000
     59     -17.4848      2.00000
     60     -17.4326      2.00000
     61     -17.4326      2.00000
     62     -17.3924      2.00000
     63     -17.3924      2.00000
     64     -17.3421      2.00000
     65     -17.2878      2.00000
     66     -17.2878      2.00000
     67     -17.2877      2.00000
     68     -17.2467      2.00000
     69     -17.2467      2.00000
     70     -17.2442      2.00000
     71     -17.2338      2.00000
     72     -17.1980      2.00000
     73     -17.1505      2.00000
     74     -17.1232      2.00000
     75     -17.1155      2.00000
     76     -17.1155      2.00000
     77     -17.0917      2.00000
     78     -17.0910      2.00000
     79     -17.0910      2.00000
     80     -17.0493      2.00000
     81     -17.0493      2.00000
     82     -17.0473      2.00000
     83     -17.0193      2.00000
     84     -17.0193      2.00000
     85     -17.0011      2.00000
     86     -17.0011      2.00000
     87     -16.9914      2.00000
     88     -16.9848      2.00000
     89     -16.9848      2.00000
     90     -16.9527      2.00000
     91     -16.9381      2.00000
     92     -16.9381      2.00000
     93     -16.9303      2.00000
     94     -16.9196      2.00000
     95     -16.9023      2.00000
     96     -16.9023      2.00000
     97     -16.8866      2.00000
     98     -16.8866      2.00000
     99     -16.8727      2.00000
    100     -16.8659      2.00000
    101     -16.8604      2.00000
    102     -16.8603      2.00000
    103     -16.8276      2.00000
    104     -16.8276      2.00000
    105     -16.8102      2.00000
    106     -16.8102      2.00000
    107     -16.8092      2.00000
    108     -16.7905      2.00000
    109     -16.7752      2.00000
    110     -16.7673      2.00000
    111     -16.7673      2.00000
    112     -16.7373      2.00000
    113     -16.7301      2.00000
    114     -16.7301      2.00000
    115     -16.7239      2.00000
    116     -16.7148      2.00000
    117     -16.7148      2.00000
    118     -16.7043      2.00000
    119     -16.7043      2.00000
    120     -16.6805      2.00000
    121     -16.6805      2.00000
    122     -16.6441      2.00000
    123     -16.6441      2.00000
    124     -16.6203      2.00000
    125     -16.6147      2.00000
    126     -16.6029      2.00000
    127     -16.6029      2.00000
    128     -16.5883      2.00000
    129     -16.5883      2.00000
    130     -16.5852      2.00000
    131     -16.5089      2.00000
    132     -16.5089      2.00000
    133     -16.4897      2.00000
    134     -16.4698      2.00000
    135     -16.4698      2.00000
    136     -16.4444      2.00000
    137     -16.3890      2.00000
    138     -16.3890      2.00000
    139     -15.8254      2.00000
    140     -15.8254      2.00000
    141     -15.8026      2.00000
    142     -15.7076      2.00000
    143     -15.7076      2.00000
    144     -15.6823      2.00000
    145     -15.5062      2.00000
    146     -15.5062      2.00000
    147     -15.5039      2.00000
    148     -15.4598      2.00000
    149     -15.4368      2.00000
    150     -15.4368      2.00000
    151     -15.4205      2.00000
    152     -15.4133      2.00000
    153     -15.4133      2.00000
    154     -15.3383      2.00000
    155     -15.3299      2.00000
    156     -15.3299      2.00000
    157     -15.2797      2.00000
    158     -15.2668      2.00000
    159     -15.2668      2.00000
    160     -15.2365      2.00000
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    163     -15.2302      2.00000
    164     -15.2015      2.00000
    165     -15.2015      2.00000
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    169     -15.1369      2.00000
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    171     -15.1164      2.00000
    172     -15.1034      2.00000
    173     -15.1034      2.00000
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    175     -15.0225      2.00000
    176     -15.0178      2.00000
    177     -15.0178      2.00000
    178     -14.9952      2.00000
    179     -14.9952      2.00000
    180     -14.9882      2.00000
    181     -14.9742      2.00000
    182     -14.9742      2.00000
    183     -14.9738      2.00000
    184     -14.9363      2.00000
    185     -14.9034      2.00000
    186     -14.8967      2.00000
    187     -14.8967      2.00000
    188     -14.8785      2.00000
    189     -14.8785      2.00000
    190     -14.8639      2.00000
    191     -14.8020      2.00000
    192     -14.8020      2.00000
    193     -14.7895      2.00000
    194     -14.7152      2.00000
    195     -14.6195      2.00000
    196     -14.5822      2.00000
    197     -14.4975      2.00000
    198      -5.6010      2.00000
    199      -5.3389      2.00000
    200      -5.3389      2.00000
    201      -5.2096      2.00000
    202      -5.1662      2.00000
    203      -5.0122      2.00000
    204      -5.0122      2.00000
    205      -4.9876      2.00000
    206      -4.9613      2.00000
    207      -4.9613      2.00000
    208      -4.8579      2.00000
    209      -4.7766      2.00000
    210      -4.7766      2.00000
    211      -4.7158      2.00000
    212      -4.7158      2.00000
    213      -4.6862      2.00000
    214      -4.6312      2.00000
    215      -4.6312      2.00000
    216      -3.4018      2.00000
    217      -3.4018      2.00000
    218      -3.3946      2.00000
    219      -3.2875      2.00000
    220      -3.1340      2.00000
    221      -3.1340      2.00000
    222      -3.1307      2.00000
    223      -3.1148      2.00000
    224      -3.1148      2.00000
    225      -3.0841      2.00000
    226      -3.0226      2.00000
    227      -2.9852      2.00000
    228      -2.9852      2.00000
    229      -2.9815      2.00000
    230      -2.9724      2.00000
    231      -2.9724      2.00000
    232      -2.8877      2.00000
    233      -2.8761      2.00000
    234      -2.8761      2.00000
    235      -2.8577      2.00000
    236      -2.8336      2.00000
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    238      -2.7942      2.00000
    239      -2.7942      2.00000
    240      -2.7767      2.00000
    241      -2.7606      2.00000
    242      -2.7011      2.00000
    243      -2.7011      2.00000
    244      -2.6975      2.00000
    245      -2.6861      2.00000
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    247      -2.6614      2.00000
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    249      -2.6000      2.00000
    250      -2.6000      2.00000
    251      -2.5841      2.00000
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    253      -2.5690      2.00000
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    255      -2.5103      2.00000
    256      -2.4839      2.00000
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    258      -2.4286      2.00000
    259      -2.3979      2.00000
    260      -2.3979      2.00000
    261      -2.3850      2.00000
    262      -2.3850      2.00000
    263      -2.3773      2.00000
    264      -2.3451      2.00000
    265      -2.3324      2.00000
    266      -2.3324      2.00000
    267      -2.2419      2.00000
    268      -2.2343      2.00000
    269      -2.2343      2.00000
    270      -2.2085      2.00000
    271      -2.2085      2.00000
    272      -2.1373      2.00000
    273      -1.9436      2.00000
    274      -1.6620      2.00000
    275      -1.4422      2.00000
    276      -1.3270      2.00000
    277      -1.2270      2.00000
    278      -1.2270      2.00000
    279      -1.0945      2.00000
    280      -1.0555      2.00000
    281      -0.9999      2.00000
    282      -0.9419      2.00000
    283      -0.9419      2.00000
    284      -0.9041      2.00000
    285      -0.8847      2.00000
    286      -0.8670      2.00000
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    288      -0.8193      2.00000
    289      -0.7936      2.00000
    290      -0.7936      2.00000
    291      -0.7766      2.00000
    292      -0.7328      2.00000
    293      -0.7328      2.00000
    294      -0.7192      2.00000
    295      -0.6502      2.00000
    296      -0.6502      2.00000
    297      -0.6418      2.00000
    298      -0.6418      2.00000
    299      -0.5782      2.00000
    300      -0.5715      2.00000
    301      -0.5715      2.00000
    302      -0.5611      2.00000
    303      -0.5286      2.00000
    304      -0.5286      2.00000
    305      -0.4981      2.00000
    306      -0.4796      2.00000
    307      -0.4796      2.00000
    308      -0.4554      2.00000
    309      -0.4554      2.00000
    310      -0.4445      2.00000
    311      -0.4250      2.00000
    312      -0.3989      2.00000
    313      -0.3521      2.00000
    314      -0.3521      2.00000
    315      -0.3210      2.00000
    316      -0.3210      2.00000
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    492       9.4442      0.00000
    493       9.4709      0.00000
    494       9.4929      0.00000
    495       9.5021      0.00000
    496       9.5135      0.00000
    497       9.5178      0.00000
    498       9.5340      0.00000
    499       9.5390      0.00000
    500       9.5621      0.00000
    501       9.5662      0.00000
    502       9.5760      0.00000
    503       9.5894      0.00000
    504       9.6109      0.00000
    505       9.6203      0.00000
    506       9.6301      0.00000
    507       9.6490      0.00000
    508       9.6558      0.00000
    509       9.6630      0.00000
    510       9.6873      0.00000
    511       9.6875      0.00000
    512       9.7109      0.00000
    513       9.7191      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4356      2.00000
      2     -36.4354      2.00000
      3     -36.4353      2.00000
      4     -36.3256      2.00000
      5     -36.3115      2.00000
      6     -36.2686      2.00000
      7     -36.2433      2.00000
      8     -35.9959      2.00000
      9     -35.9422      2.00000
     10     -35.8895      2.00000
     11     -35.8858      2.00000
     12     -35.8288      2.00000
     13     -35.8062      2.00000
     14     -35.8053      2.00000
     15     -35.8031      2.00000
     16     -35.8031      2.00000
     17     -35.7396      2.00000
     18     -35.7330      2.00000
     19     -35.7318      2.00000
     20     -35.7295      2.00000
     21     -35.7295      2.00000
     22     -35.5845      2.00000
     23     -35.5817      2.00000
     24     -35.5817      2.00000
     25     -35.5512      2.00000
     26     -35.5484      2.00000
     27     -35.5484      2.00000
     28     -35.4799      2.00000
     29     -35.4771      2.00000
     30     -35.4771      2.00000
     31     -18.7308      2.00000
     32     -18.6578      2.00000
     33     -18.5977      2.00000
     34     -18.4332      2.00000
     35     -18.3883      2.00000
     36     -18.3698      2.00000
     37     -18.3316      2.00000
     38     -18.3069      2.00000
     39     -18.2682      2.00000
     40     -18.1622      2.00000
     41     -18.1358      2.00000
     42     -18.0883      2.00000
     43     -18.0742      2.00000
     44     -18.0520      2.00000
     45     -18.0409      2.00000
     46     -18.0181      2.00000
     47     -17.9543      2.00000
     48     -17.8938      2.00000
     49     -17.7988      2.00000
     50     -17.7822      2.00000
     51     -17.7178      2.00000
     52     -17.6204      2.00000
     53     -17.5816      2.00000
     54     -17.5760      2.00000
     55     -17.5711      2.00000
     56     -17.5296      2.00000
     57     -17.5082      2.00000
     58     -17.4670      2.00000
     59     -17.4577      2.00000
     60     -17.4491      2.00000
     61     -17.4437      2.00000
     62     -17.4401      2.00000
     63     -17.3938      2.00000
     64     -17.3091      2.00000
     65     -17.2966      2.00000
     66     -17.2894      2.00000
     67     -17.2768      2.00000
     68     -17.2635      2.00000
     69     -17.2535      2.00000
     70     -17.2249      2.00000
     71     -17.2190      2.00000
     72     -17.1942      2.00000
     73     -17.1792      2.00000
     74     -17.1509      2.00000
     75     -17.1404      2.00000
     76     -17.1121      2.00000
     77     -17.0840      2.00000
     78     -17.0781      2.00000
     79     -17.0738      2.00000
     80     -17.0601      2.00000
     81     -17.0478      2.00000
     82     -17.0396      2.00000
     83     -17.0270      2.00000
     84     -17.0187      2.00000
     85     -17.0167      2.00000
     86     -17.0008      2.00000
     87     -16.9971      2.00000
     88     -16.9906      2.00000
     89     -16.9702      2.00000
     90     -16.9638      2.00000
     91     -16.9582      2.00000
     92     -16.9419      2.00000
     93     -16.9339      2.00000
     94     -16.9294      2.00000
     95     -16.9086      2.00000
     96     -16.8980      2.00000
     97     -16.8861      2.00000
     98     -16.8840      2.00000
     99     -16.8673      2.00000
    100     -16.8591      2.00000
    101     -16.8523      2.00000
    102     -16.8393      2.00000
    103     -16.8377      2.00000
    104     -16.8258      2.00000
    105     -16.8170      2.00000
    106     -16.8059      2.00000
    107     -16.8028      2.00000
    108     -16.7927      2.00000
    109     -16.7824      2.00000
    110     -16.7788      2.00000
    111     -16.7657      2.00000
    112     -16.7544      2.00000
    113     -16.7439      2.00000
    114     -16.7395      2.00000
    115     -16.7313      2.00000
    116     -16.7221      2.00000
    117     -16.7130      2.00000
    118     -16.6961      2.00000
    119     -16.6821      2.00000
    120     -16.6697      2.00000
    121     -16.6612      2.00000
    122     -16.6432      2.00000
    123     -16.6331      2.00000
    124     -16.6274      2.00000
    125     -16.6178      2.00000
    126     -16.6126      2.00000
    127     -16.5984      2.00000
    128     -16.5897      2.00000
    129     -16.5882      2.00000
    130     -16.5751      2.00000
    131     -16.5321      2.00000
    132     -16.5120      2.00000
    133     -16.4823      2.00000
    134     -16.4746      2.00000
    135     -16.4466      2.00000
    136     -16.4395      2.00000
    137     -16.4106      2.00000
    138     -16.3828      2.00000
    139     -15.8405      2.00000
    140     -15.8227      2.00000
    141     -15.7693      2.00000
    142     -15.7167      2.00000
    143     -15.6876      2.00000
    144     -15.6635      2.00000
    145     -15.5426      2.00000
    146     -15.5201      2.00000
    147     -15.5078      2.00000
    148     -15.4664      2.00000
    149     -15.4410      2.00000
    150     -15.4330      2.00000
    151     -15.4163      2.00000
    152     -15.4062      2.00000
    153     -15.3885      2.00000
    154     -15.3591      2.00000
    155     -15.3531      2.00000
    156     -15.3269      2.00000
    157     -15.2909      2.00000
    158     -15.2638      2.00000
    159     -15.2588      2.00000
    160     -15.2488      2.00000
    161     -15.2390      2.00000
    162     -15.2379      2.00000
    163     -15.2271      2.00000
    164     -15.2187      2.00000
    165     -15.2073      2.00000
    166     -15.2043      2.00000
    167     -15.1831      2.00000
    168     -15.1515      2.00000
    169     -15.1445      2.00000
    170     -15.1253      2.00000
    171     -15.1170      2.00000
    172     -15.0945      2.00000
    173     -15.0868      2.00000
    174     -15.0749      2.00000
    175     -15.0509      2.00000
    176     -15.0404      2.00000
    177     -15.0297      2.00000
    178     -15.0206      2.00000
    179     -15.0043      2.00000
    180     -14.9815      2.00000
    181     -14.9642      2.00000
    182     -14.9567      2.00000
    183     -14.9367      2.00000
    184     -14.9303      2.00000
    185     -14.9174      2.00000
    186     -14.8987      2.00000
    187     -14.8971      2.00000
    188     -14.8847      2.00000
    189     -14.8674      2.00000
    190     -14.8348      2.00000
    191     -14.8116      2.00000
    192     -14.8003      2.00000
    193     -14.7739      2.00000
    194     -14.7028      2.00000
    195     -14.6085      2.00000
    196     -14.5731      2.00000
    197     -14.5008      2.00000
    198      -5.4991      2.00000
    199      -5.4097      2.00000
    200      -5.3532      2.00000
    201      -5.1445      2.00000
    202      -5.1189      2.00000
    203      -5.0356      2.00000
    204      -5.0166      2.00000
    205      -5.0044      2.00000
    206      -4.9759      2.00000
    207      -4.9250      2.00000
    208      -4.8418      2.00000
    209      -4.8321      2.00000
    210      -4.7912      2.00000
    211      -4.7428      2.00000
    212      -4.7175      2.00000
    213      -4.7046      2.00000
    214      -4.6442      2.00000
    215      -4.5777      2.00000
    216      -3.6421      2.00000
    217      -3.4602      2.00000
    218      -3.3630      2.00000
    219      -3.3061      2.00000
    220      -3.1947      2.00000
    221      -3.1804      2.00000
    222      -3.1670      2.00000
    223      -3.1406      2.00000
    224      -3.1267      2.00000
    225      -3.0719      2.00000
    226      -3.0468      2.00000
    227      -3.0271      2.00000
    228      -3.0203      2.00000
    229      -3.0060      2.00000
    230      -2.9852      2.00000
    231      -2.9634      2.00000
    232      -2.9505      2.00000
    233      -2.9183      2.00000
    234      -2.8918      2.00000
    235      -2.8463      2.00000
    236      -2.8263      2.00000
    237      -2.8086      2.00000
    238      -2.7846      2.00000
    239      -2.7797      2.00000
    240      -2.7679      2.00000
    241      -2.7519      2.00000
    242      -2.7328      2.00000
    243      -2.7302      2.00000
    244      -2.7191      2.00000
    245      -2.6900      2.00000
    246      -2.6617      2.00000
    247      -2.6377      2.00000
    248      -2.6333      2.00000
    249      -2.6263      2.00000
    250      -2.6063      2.00000
    251      -2.5931      2.00000
    252      -2.5553      2.00000
    253      -2.5368      2.00000
    254      -2.5239      2.00000
    255      -2.4854      2.00000
    256      -2.4614      2.00000
    257      -2.4405      2.00000
    258      -2.4271      2.00000
    259      -2.4147      2.00000
    260      -2.3811      2.00000
    261      -2.3758      2.00000
    262      -2.3683      2.00000
    263      -2.3229      2.00000
    264      -2.3070      2.00000
    265      -2.2621      2.00000
    266      -2.2468      2.00000
    267      -2.2299      2.00000
    268      -2.2180      2.00000
    269      -2.1838      2.00000
    270      -2.1591      2.00000
    271      -2.1247      2.00000
    272      -2.0680      2.00000
    273      -1.9464      2.00000
    274      -1.6542      2.00000
    275      -1.3265      2.00000
    276      -1.2633      2.00000
    277      -1.1839      2.00000
    278      -1.1304      2.00000
    279      -1.1238      2.00000
    280      -1.0561      2.00000
    281      -1.0068      2.00000
    282      -0.9566      2.00000
    283      -0.9104      2.00000
    284      -0.8969      2.00000
    285      -0.8461      2.00000
    286      -0.8364      2.00000
    287      -0.8114      2.00000
    288      -0.8050      2.00000
    289      -0.8021      2.00000
    290      -0.7767      2.00000
    291      -0.7660      2.00000
    292      -0.7344      2.00000
    293      -0.7242      2.00000
    294      -0.7064      2.00000
    295      -0.6883      2.00000
    296      -0.6744      2.00000
    297      -0.6555      2.00000
    298      -0.6283      2.00000
    299      -0.6032      2.00000
    300      -0.5910      2.00000
    301      -0.5830      2.00000
    302      -0.5464      2.00000
    303      -0.5383      2.00000
    304      -0.5225      2.00000
    305      -0.5002      2.00000
    306      -0.4799      2.00000
    307      -0.4390      2.00000
    308      -0.4304      2.00000
    309      -0.4236      2.00000
    310      -0.4165      2.00000
    311      -0.3905      2.00000
    312      -0.3778      2.00000
    313      -0.3659      2.00000
    314      -0.3538      2.00000
    315      -0.3436      2.00000
    316      -0.3302      2.00000
    317      -0.3151      2.00000
    318      -0.3005      2.00000
    319      -0.2896      2.00000
    320      -0.2776      2.00000
    321      -0.2636      2.00000
    322      -0.2504      2.00000
    323      -0.2382      2.00000
    324      -0.2237      2.00000
    325      -0.2048      2.00000
    326      -0.1929      2.00000
    327      -0.1775      2.00000
    328      -0.1685      2.00000
    329      -0.1651      2.00000
    330      -0.1287      2.00000
    331      -0.0996      2.00000
    332      -0.0609      2.00000
    333      -0.0422      2.00000
    334      -0.0379      2.00000
    335      -0.0315      2.00000
    336      -0.0119      2.00000
    337       0.0156      2.00000
    338       0.0250      2.00000
    339       0.0380      2.00000
    340       0.0719      2.00000
    341       0.1016      2.00000
    342       0.1229      2.00000
    343       0.1541      2.00000
    344       0.1652      2.00000
    345       0.1836      2.00000
    346       0.1954      2.00000
    347       0.2150      2.00000
    348       0.2292      2.00000
    349       0.2688      2.00000
    350       0.2939      2.00000
    351       0.3014      2.00000
    352       0.3395      2.00000
    353       0.3651      2.00000
    354       0.3817      2.00000
    355       0.4097      2.00000
    356       0.4348      2.00000
    357       0.4492      2.00000
    358       0.4830      2.00000
    359       0.5070      2.00000
    360       0.5154      2.00000
    361       0.6050      2.00000
    362       0.6109      2.00000
    363       0.6392      2.00000
    364       0.6616      2.00000
    365       0.6768      2.00000
    366       0.7306      2.00000
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    368       0.8356      2.00000
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    372       0.9430      2.00000
    373       0.9514      2.00000
    374       0.9637      2.00000
    375       1.0063      2.00000
    376       1.0426      2.00000
    377       1.0605      2.00000
    378       1.0660      2.00000
    379       1.0810      2.00000
    380       1.1220      2.00000
    381       1.1364      2.00000
    382       1.1511      2.00000
    383       1.1860      2.00000
    384       1.1919      2.00000
    385       1.2075      2.00000
    386       1.2196      2.00000
    387       1.2270      2.00000
    388       1.2361      2.00000
    389       1.2475      2.00000
    390       1.2784      2.00000
    391       1.2842      2.00000
    392       1.2994      2.00000
    393       1.3238      2.00000
    394       1.3429      2.00000
    395       1.3514      2.00000
    396       1.3559      2.00000
    397       1.3715      2.00000
    398       1.3887      2.00000
    399       1.3989      2.00000
    400       1.4193      2.00000
    401       1.4287      2.00000
    402       1.4358      2.00000
    403       1.4580      2.00000
    404       1.4666      2.00000
    405       1.4731      2.00000
    406       1.4902      2.00000
    407       1.5159      2.00000
    408       1.5320      2.00000
    409       1.5529      2.00000
    410       1.5681      2.00000
    411       1.5765      2.00000
    412       1.5831      2.00000
    413       1.6009      2.00000
    414       1.6227      2.00000
    415       1.6497      2.00000
    416       1.6693      2.00000
    417       1.6805      2.00000
    418       1.6999      2.00000
    419       1.7197      2.00000
    420       1.7398      2.00000
    421       1.7565      2.00000
    422       1.7764      2.00000
    423       1.7936      2.00000
    424       1.8371      2.00000
    425       1.8898      2.00000
    426       1.9209      2.00000
    427       1.9507      2.00000
    428       2.0017      2.00000
    429       6.2910      0.00000
    430       7.7136      0.00000
    431       7.8630      0.00000
    432       7.9044      0.00000
    433       7.9187      0.00000
    434       8.0538      0.00000
    435       8.1594      0.00000
    436       8.2419      0.00000
    437       8.2786      0.00000
    438       8.3269      0.00000
    439       8.3905      0.00000
    440       8.4103      0.00000
    441       8.4949      0.00000
    442       8.5106      0.00000
    443       8.5236      0.00000
    444       8.5707      0.00000
    445       8.6147      0.00000
    446       8.6205      0.00000
    447       8.6448      0.00000
    448       8.6556      0.00000
    449       8.6808      0.00000
    450       8.6961      0.00000
    451       8.7353      0.00000
    452       8.7913      0.00000
    453       8.7980      0.00000
    454       8.8193      0.00000
    455       8.8434      0.00000
    456       8.8599      0.00000
    457       8.8769      0.00000
    458       8.8981      0.00000
    459       8.9096      0.00000
    460       8.9316      0.00000
    461       8.9433      0.00000
    462       8.9552      0.00000
    463       8.9895      0.00000
    464       9.0130      0.00000
    465       9.0270      0.00000
    466       9.0450      0.00000
    467       9.0672      0.00000
    468       9.0958      0.00000
    469       9.1116      0.00000
    470       9.1197      0.00000
    471       9.1347      0.00000
    472       9.1520      0.00000
    473       9.1704      0.00000
    474       9.1809      0.00000
    475       9.2022      0.00000
    476       9.2241      0.00000
    477       9.2279      0.00000
    478       9.2381      0.00000
    479       9.2583      0.00000
    480       9.2867      0.00000
    481       9.2935      0.00000
    482       9.3069      0.00000
    483       9.3149      0.00000
    484       9.3284      0.00000
    485       9.3544      0.00000
    486       9.3608      0.00000
    487       9.3726      0.00000
    488       9.3858      0.00000
    489       9.4092      0.00000
    490       9.4193      0.00000
    491       9.4357      0.00000
    492       9.4442      0.00000
    493       9.4709      0.00000
    494       9.4929      0.00000
    495       9.5021      0.00000
    496       9.5135      0.00000
    497       9.5178      0.00000
    498       9.5340      0.00000
    499       9.5390      0.00000
    500       9.5621      0.00000
    501       9.5662      0.00000
    502       9.5760      0.00000
    503       9.5894      0.00000
    504       9.6109      0.00000
    505       9.6203      0.00000
    506       9.6301      0.00000
    507       9.6490      0.00000
    508       9.6558      0.00000
    509       9.6630      0.00000
    510       9.6873      0.00000
    511       9.6875      0.00000
    512       9.7109      0.00000
    513       9.7191      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
 12.340 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.320  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.519   0.026   0.020  10.241  -0.035  -0.027
 -0.065   0.083   0.026  -8.597  -0.053  -0.035  10.346   0.071
 -0.043   0.054   0.020  -0.053  -8.549  -0.027   0.071  10.282
 -0.029   0.037  10.241  -0.035  -0.027 -12.160   0.047   0.036
  0.082  -0.105  -0.035  10.346   0.071   0.047 -12.301  -0.095
  0.054  -0.069  -0.027   0.071  10.282   0.036  -0.095 -12.215
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.152  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16634.32708-16634.34041-15276.68553     0.00250    -0.00185     0.00014
  Hartree  5685.80139  5685.79306  6407.20064     0.00040    -0.00045    -0.00012
  E(xc)   -4017.16889 -4017.16905 -4012.27825    -0.00012    -0.00000    -0.00000
  Local   -2181.75060 -2181.73179 -4200.37759    -0.00530     0.00217     0.00012
  n-local -2152.72644 -2152.72603 -2169.20593     0.00153    -0.00008     0.00003
  augment  1156.33053  1156.33264  1158.76499     0.00091     0.00001    -0.00001
  Kinetic 14973.83761 14973.83672 14923.42788    -0.00077     0.00016    -0.00011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.02368   -50.02507   -49.17399    -0.00085    -0.00005     0.00005
  in kB     -48.91681   -48.91816   -48.08592    -0.00083    -0.00005     0.00005
  external pressure =      -48.64 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.433E+01 0.107E+03   -.111E+03 0.513E+01 -.134E+03   0.175E+02 -.946E+01 0.267E+02   -.121E-03 -.512E-04 0.241E-03
   0.973E+02 0.105E+02 0.712E+02   -.116E+03 -.198E+01 -.986E+02   0.185E+02 -.850E+01 0.274E+02   -.119E-03 -.112E-03 -.158E-03
   0.131E+03 0.156E+02 0.128E+03   -.148E+03 -.522E+01 -.154E+03   0.172E+02 -.104E+02 0.256E+02   0.115E-03 0.637E-04 -.188E-03
   -.866E+02 0.250E+01 -.126E+03   0.102E+03 -.135E+02 0.152E+03   -.159E+02 0.110E+02 -.267E+02   0.130E-04 0.149E-05 -.303E-03
   -.152E+03 -.110E+02 -.745E+02   0.170E+03 0.127E+01 0.102E+03   -.180E+02 0.972E+01 -.278E+02   0.829E-05 0.175E-03 -.353E-03
   -.877E+02 -.173E+01 -.896E+02   0.104E+03 -.877E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   0.796E-04 -.385E-04 0.376E-03
   -.507E+02 0.791E+02 0.107E+03   0.512E+02 -.989E+02 -.134E+03   -.546E+00 0.199E+02 0.267E+02   0.105E-03 -.794E-04 0.241E-03
   -.577E+02 0.790E+02 0.712E+02   0.596E+02 -.993E+02 -.986E+02   -.189E+01 0.203E+02 0.274E+02   0.156E-03 -.474E-04 -.158E-03
   -.789E+02 0.106E+03 0.128E+03   0.785E+02 -.126E+03 -.154E+03   0.400E+00 0.200E+02 0.256E+02   -.113E-03 0.669E-04 -.188E-03
   0.411E+02 -.762E+02 -.126E+03   -.395E+02 0.955E+02 0.152E+03   -.160E+01 -.193E+02 -.267E+02   -.763E-05 0.107E-04 -.303E-03
   0.856E+02 -.126E+03 -.745E+02   -.862E+02 0.147E+03 0.102E+03   0.581E+00 -.204E+02 -.278E+02   -.156E-03 -.796E-04 -.354E-03
   0.453E+02 -.751E+02 -.896E+02   -.445E+02 0.947E+02 0.117E+03   -.808E+00 -.196E+02 -.276E+02   -.651E-05 0.883E-04 0.376E-03
   -.432E+02 -.834E+02 0.107E+03   0.601E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   0.161E-04 0.131E-03 0.241E-03
   -.396E+02 -.895E+02 0.712E+02   0.562E+02 0.101E+03 -.986E+02   -.166E+02 -.118E+02 0.274E+02   -.369E-04 0.159E-03 -.157E-03
   -.519E+02 -.121E+03 0.128E+03   0.695E+02 0.131E+03 -.154E+03   -.176E+02 -.967E+01 0.256E+02   -.151E-05 -.131E-03 -.188E-03
   0.455E+02 0.737E+02 -.126E+03   -.630E+02 -.820E+02 0.152E+03   0.175E+02 0.825E+01 -.267E+02   -.523E-05 -.122E-04 -.303E-03
   0.666E+02 0.137E+03 -.745E+02   -.840E+02 -.148E+03 0.102E+03   0.174E+02 0.107E+02 -.278E+02   0.148E-03 -.952E-04 -.353E-03
   0.423E+02 0.768E+02 -.896E+02   -.597E+02 -.859E+02 0.117E+03   0.174E+02 0.910E+01 -.276E+02   -.733E-04 -.496E-04 0.376E-03
   -.939E+02 -.577E+01 0.896E+02   0.112E+03 -.343E+01 -.117E+03   -.178E+02 0.919E+01 0.272E+02   0.733E-04 -.103E-03 -.409E-03
   -.147E+03 -.106E+02 0.645E+02   0.166E+03 0.165E+01 -.919E+02   -.186E+02 0.892E+01 0.274E+02   -.198E-03 0.351E-04 0.202E-03
   -.922E+02 -.120E+01 0.129E+03   0.109E+03 -.851E+01 -.155E+03   -.171E+02 0.971E+01 0.264E+02   0.726E-04 0.195E-04 0.302E-03
   0.876E+02 0.257E+00 -.107E+03   -.104E+03 0.105E+02 0.135E+03   0.163E+02 -.107E+02 -.272E+02   -.156E-03 -.117E-03 -.326E-03
   0.116E+03 0.902E+01 -.129E+03   -.132E+03 0.236E+01 0.155E+03   0.161E+02 -.114E+02 -.262E+02   0.169E-03 0.564E-04 0.154E-03
   0.921E+02 0.738E+01 -.687E+02   -.109E+03 0.245E+01 0.967E+02   0.173E+02 -.983E+01 -.280E+02   -.829E-04 -.731E-04 0.306E-03
   0.520E+02 -.785E+02 0.896E+02   -.529E+02 0.985E+02 -.117E+03   0.951E+00 -.200E+02 0.272E+02   0.527E-04 0.115E-03 -.409E-03
   0.827E+02 -.122E+03 0.645E+02   -.843E+02 0.143E+03 -.919E+02   0.158E+01 -.206E+02 0.274E+02   0.687E-04 -.189E-03 0.203E-03
   0.471E+02 -.792E+02 0.129E+03   -.473E+02 0.989E+02 -.155E+03   0.150E+00 -.197E+02 0.264E+02   -.531E-04 0.534E-04 0.302E-03
   -.440E+02 0.757E+02 -.107E+03   0.429E+02 -.952E+02 0.135E+03   0.113E+01 0.195E+02 -.272E+02   0.179E-03 -.765E-04 -.327E-03
   -.657E+02 0.957E+02 -.129E+03   0.638E+02 -.115E+03 0.155E+03   0.182E+01 0.196E+02 -.262E+02   -.133E-03 0.119E-03 0.153E-03
   -.525E+02 0.761E+02 -.687E+02   0.526E+02 -.960E+02 0.967E+02   -.153E+00 0.199E+02 -.280E+02   0.105E-03 -.358E-04 0.306E-03
   0.420E+02 0.842E+02 0.896E+02   -.589E+02 -.951E+02 -.117E+03   0.169E+02 0.108E+02 0.272E+02   -.126E-03 -.120E-04 -.409E-03
   0.644E+02 0.133E+03 0.645E+02   -.814E+02 -.144E+03 -.919E+02   0.170E+02 0.117E+02 0.274E+02   0.130E-03 0.154E-03 0.202E-03
   0.450E+02 0.804E+02 0.129E+03   -.620E+02 -.904E+02 -.155E+03   0.170E+02 0.997E+01 0.264E+02   -.194E-04 -.726E-04 0.302E-03
   -.436E+02 -.760E+02 -.107E+03   0.610E+02 0.847E+02 0.135E+03   -.174E+02 -.876E+01 -.272E+02   -.234E-04 0.193E-03 -.327E-03
   -.500E+02 -.105E+03 -.129E+03   0.679E+02 0.113E+03 0.155E+03   -.179E+02 -.822E+01 -.262E+02   -.356E-04 -.175E-03 0.153E-03
   -.397E+02 -.835E+02 -.687E+02   0.568E+02 0.936E+02 0.967E+02   -.172E+02 -.101E+02 -.280E+02   -.215E-04 0.108E-03 0.306E-03
   -.634E+02 -.240E+02 0.453E+00   0.891E+02 0.431E+02 -.407E+00   -.257E+02 -.192E+02 -.438E-01   0.622E-04 0.345E-04 -.570E-05
   -.666E+02 -.218E+02 -.346E+02   0.924E+02 0.410E+02 0.347E+02   -.258E+02 -.191E+02 -.826E-01   -.143E-03 0.235E-03 -.873E-04
   -.677E+02 -.183E+02 0.356E+02   0.937E+02 0.372E+02 -.355E+02   -.259E+02 -.189E+02 -.103E-02   -.732E-04 0.250E-03 0.181E-03
   0.638E+02 0.237E+02 -.174E+02   -.896E+02 -.428E+02 0.174E+02   0.257E+02 0.191E+02 0.252E-01   -.419E-04 0.711E-04 -.447E-03
   0.544E+02 0.177E+02 -.212E+01   -.783E+02 -.394E+02 0.216E+01   0.239E+02 0.217E+02 -.502E-01   0.182E-03 0.107E-03 -.863E-04
   0.631E+02 0.230E+02 0.181E+02   -.888E+02 -.421E+02 -.178E+02   0.257E+02 0.191E+02 -.260E+00   -.128E-04 0.116E-03 0.436E-03
   0.524E+02 -.429E+02 0.453E+00   -.819E+02 0.556E+02 -.408E+00   0.295E+02 -.127E+02 -.437E-01   -.613E-04 0.367E-04 -.571E-05
   0.522E+02 -.467E+02 -.346E+02   -.817E+02 0.595E+02 0.347E+02   0.295E+02 -.128E+02 -.826E-01   -.133E-03 -.241E-03 -.874E-04
   0.497E+02 -.495E+02 0.356E+02   -.791E+02 0.625E+02 -.355E+02   0.294E+02 -.130E+02 -.113E-02   -.179E-03 -.188E-03 0.181E-03
   -.525E+02 0.434E+02 -.174E+02   0.818E+02 -.562E+02 0.174E+02   -.294E+02 0.128E+02 0.252E-01   -.404E-04 -.724E-04 -.447E-03
   -.425E+02 0.383E+02 -.212E+01   0.733E+02 -.481E+02 0.216E+01   -.308E+02 0.984E+01 -.502E-01   -.184E-03 0.104E-03 -.865E-04
   -.515E+02 0.432E+02 0.181E+02   0.809E+02 -.559E+02 -.178E+02   -.294E+02 0.127E+02 -.260E+00   -.939E-04 -.688E-04 0.436E-03
   0.109E+02 0.669E+02 0.452E+00   -.719E+01 -.987E+02 -.407E+00   -.373E+01 0.319E+02 -.437E-01   -.831E-06 -.715E-04 -.573E-05
   0.144E+02 0.686E+02 -.346E+02   -.107E+02 -.101E+03 0.347E+02   -.367E+01 0.319E+02 -.827E-01   0.275E-03 0.530E-05 -.872E-04
   0.180E+02 0.678E+02 0.356E+02   -.146E+02 -.997E+02 -.355E+02   -.343E+01 0.319E+02 -.102E-02   0.253E-03 -.609E-04 0.181E-03
   -.114E+02 -.672E+02 -.174E+02   0.773E+01 0.990E+02 0.174E+02   0.363E+01 -.318E+02 0.252E-01   0.823E-04 0.918E-06 -.447E-03
   -.119E+02 -.559E+02 -.212E+01   0.501E+01 0.875E+02 0.216E+01   0.688E+01 -.316E+02 -.502E-01   0.890E-06 -.210E-03 -.861E-04
   -.116E+02 -.662E+02 0.181E+02   0.793E+01 0.980E+02 -.178E+02   0.368E+01 -.318E+02 -.260E+00   0.107E-03 -.471E-04 0.436E-03
   -.860E+02 0.133E+02 0.306E+01   0.114E+03 0.145E+01 -.375E+01   -.285E+02 -.148E+02 0.684E+00   0.554E-04 -.275E-04 -.228E-04
   -.882E+02 0.174E+02 -.237E+02   0.117E+03 -.244E+01 0.220E+02   -.285E+02 -.149E+02 0.169E+01   -.268E-04 0.854E-04 -.142E-03
   -.904E+02 0.202E+02 0.298E+02   0.119E+03 -.532E+01 -.295E+02   -.287E+02 -.149E+02 -.248E+00   0.127E-03 0.155E-03 0.136E-03
   0.861E+02 -.128E+02 -.152E+02   -.115E+03 -.203E+01 0.143E+02   0.286E+02 0.148E+02 0.939E+00   -.524E-06 -.441E-04 -.507E-03
   0.698E+02 0.803E+01 -.126E+01   -.957E+02 -.243E+02 0.885E+00   0.259E+02 0.162E+02 0.382E+00   0.237E-03 0.239E-03 0.930E-04
   0.855E+02 -.120E+02 0.223E+02   -.114E+03 -.285E+01 -.228E+02   0.285E+02 0.148E+02 0.471E+00   0.981E-05 -.622E-04 0.495E-03
   0.315E+02 -.812E+02 0.307E+01   -.585E+02 0.984E+02 -.375E+01   0.270E+02 -.173E+02 0.684E+00   -.383E-05 0.615E-04 -.228E-04
   0.290E+02 -.851E+02 -.237E+02   -.562E+02 0.102E+03 0.220E+02   0.272E+02 -.172E+02 0.169E+01   -.615E-04 -.652E-04 -.142E-03
   0.277E+02 -.884E+02 0.298E+02   -.550E+02 0.106E+03 -.295E+02   0.272E+02 -.174E+02 -.248E+00   -.199E-03 0.334E-04 0.136E-03
   -.320E+02 0.810E+02 -.152E+02   0.591E+02 -.983E+02 0.143E+02   -.271E+02 0.173E+02 0.940E+00   0.383E-04 0.217E-04 -.507E-03
   -.418E+02 0.564E+02 -.126E+01   0.688E+02 -.707E+02 0.885E+00   -.270E+02 0.143E+02 0.382E+00   -.325E-03 0.863E-04 0.930E-04
   -.324E+02 0.800E+02 0.223E+02   0.594E+02 -.973E+02 -.228E+02   -.271E+02 0.172E+02 0.471E+00   0.490E-04 0.395E-04 0.496E-03
   0.545E+02 0.678E+02 0.306E+01   -.560E+02 -.999E+02 -.375E+01   0.144E+01 0.320E+02 0.684E+00   -.512E-04 -.340E-04 -.227E-04
   0.592E+02 0.677E+02 -.237E+02   -.604E+02 -.998E+02 0.220E+02   0.130E+01 0.321E+02 0.169E+01   0.871E-04 -.201E-04 -.142E-03
   0.627E+02 0.682E+02 0.298E+02   -.642E+02 -.100E+03 -.295E+02   0.147E+01 0.323E+02 -.248E+00   0.706E-04 -.189E-03 0.136E-03
   -.541E+02 -.682E+02 -.152E+02   0.556E+02 0.100E+03 0.143E+02   -.147E+01 -.321E+02 0.940E+00   -.381E-04 0.224E-04 -.507E-03
   -.279E+02 -.644E+02 -.126E+01   0.268E+02 0.950E+02 0.886E+00   0.113E+01 -.305E+02 0.382E+00   0.879E-04 -.324E-03 0.932E-04
   -.531E+02 -.680E+02 0.223E+02   0.545E+02 0.100E+03 -.228E+02   -.140E+01 -.321E+02 0.470E+00   -.586E-04 0.224E-04 0.496E-03
   -.106E-03 -.509E-03 0.293E+02   0.736E-04 0.521E-03 -.622E+02   0.304E-04 -.101E-04 0.329E+02   -.248E-06 -.185E-07 -.755E-04
   0.508E-03 -.529E-03 0.106E+03   -.573E-03 0.512E-03 -.139E+03   0.623E-04 0.179E-04 0.325E+02   0.835E-07 0.159E-06 0.948E-03
   0.254E-03 0.476E-03 0.807E+01   -.216E-03 -.506E-03 -.410E+02   -.371E-04 0.297E-04 0.329E+02   0.146E-06 -.107E-06 -.562E-03
   -.176E-03 -.676E-03 -.437E+02   0.103E-03 0.708E-03 0.103E+02   0.753E-04 -.343E-04 0.334E+02   0.453E-06 -.864E-07 0.639E-03
   0.250E-03 0.187E-03 0.484E+02   -.227E-03 -.161E-03 -.812E+02   -.244E-04 -.284E-04 0.328E+02   -.175E-06 -.969E-07 0.836E-04
   0.108E+03 0.484E+02 0.489E+01   -.106E+03 -.492E+02 -.482E+01   -.196E+01 0.763E+00 -.729E-01   -.169E-03 -.168E-03 -.300E-05
   0.116E+03 0.581E+02 -.812E+02   -.115E+03 -.589E+02 0.805E+02   -.185E+01 0.786E+00 0.748E+00   0.240E-03 0.286E-03 -.261E-03
   0.127E+03 0.645E+02 0.102E+03   -.125E+03 -.656E+02 -.101E+03   -.178E+01 0.102E+01 -.990E+00   0.247E-03 0.362E-04 0.579E-03
   -.108E+03 -.478E+02 -.330E+02   0.106E+03 0.486E+02 0.326E+02   0.200E+01 -.763E+00 0.365E+00   -.928E-04 0.303E-03 -.983E-03
   -.145E+03 -.184E+03 -.104E+02   0.142E+03 0.182E+03 0.104E+02   0.302E+01 0.229E+01 -.192E-01   0.125E-03 -.160E-03 -.127E-03
   -.107E+03 -.473E+02 0.423E+02   0.105E+03 0.481E+02 -.418E+02   0.202E+01 -.757E+00 -.490E+00   0.227E-04 0.325E-03 0.785E-03
   -.957E+02 0.690E+02 0.489E+01   0.954E+02 -.669E+02 -.482E+01   0.318E+00 -.208E+01 -.729E-01   0.230E-03 -.622E-04 -.328E-05
   -.109E+03 0.717E+02 -.812E+02   0.108E+03 -.697E+02 0.805E+02   0.245E+00 -.200E+01 0.748E+00   -.368E-03 0.649E-04 -.260E-03
   -.119E+03 0.774E+02 0.102E+03   0.119E+03 -.753E+02 -.101E+03   0.334E-02 -.205E+01 -.990E+00   -.155E-03 0.196E-03 0.578E-03
   0.953E+02 -.695E+02 -.330E+02   -.950E+02 0.674E+02 0.326E+02   -.339E+00 0.211E+01 0.365E+00   -.215E-03 -.232E-03 -.982E-03
   0.232E+03 -.338E+02 -.104E+02   -.228E+03 0.324E+02 0.104E+02   -.350E+01 0.147E+01 -.192E-01   0.774E-04 0.188E-03 -.128E-03
   0.947E+02 -.694E+02 0.423E+02   -.943E+02 0.673E+02 -.418E+02   -.352E+00 0.212E+01 -.490E+00   -.293E-03 -.143E-03 0.785E-03
   -.119E+02 -.117E+03 0.489E+01   0.102E+02 0.116E+03 -.482E+01   0.164E+01 0.131E+01 -.729E-01   -.613E-04 0.231E-03 -.367E-05
   -.786E+01 -.130E+03 -.812E+02   0.626E+01 0.129E+03 0.805E+02   0.161E+01 0.121E+01 0.748E+00   0.128E-03 -.350E-03 -.261E-03
   -.743E+01 -.142E+03 0.102E+03   0.565E+01 0.141E+03 -.101E+03   0.178E+01 0.103E+01 -.990E+00   -.921E-04 -.231E-03 0.578E-03
   0.125E+02 0.117E+03 -.330E+02   -.109E+02 -.116E+03 0.326E+02   -.166E+01 -.135E+01 0.365E+00   0.308E-03 -.703E-04 -.983E-03
   -.867E+02 0.218E+03 -.104E+02   0.862E+02 -.214E+03 0.104E+02   0.475E+00 -.376E+01 -.192E-01   -.201E-03 -.277E-04 -.128E-03
   0.128E+02 0.117E+03 0.423E+02   -.111E+02 -.115E+03 -.418E+02   -.166E+01 -.137E+01 -.490E+00   0.270E-03 -.183E-03 0.785E-03
   -.441E-03 0.908E-03 -.111E+03   0.442E-03 -.885E-03 0.110E+03   0.874E-05 -.232E-04 0.509E+00   -.667E-06 0.534E-06 -.585E-03
   -.431E-03 0.107E-03 0.106E+02   0.434E-03 -.133E-03 -.931E+01   0.713E-06 0.195E-04 -.132E+01   0.107E-06 0.139E-05 0.289E-03
   0.130E-02 0.611E-03 -.317E+02   -.126E-02 -.610E-03 0.321E+02   -.325E-04 -.189E-05 -.375E+00   0.353E-06 0.221E-06 0.621E-03
   -.911E-03 0.285E-03 0.397E+00   0.888E-03 -.251E-03 -.123E+01   0.230E-04 -.336E-04 0.825E+00   -.380E-06 -.887E-06 -.298E-03
   0.737E-03 0.920E-04 0.105E+03   -.718E-03 -.958E-04 -.104E+03   -.144E-04 0.672E-05 -.117E+01   -.945E-06 -.351E-06 -.162E-03
   -.141E-02 0.319E-03 0.724E+02   0.139E-02 -.300E-03 -.722E+02   0.199E-04 -.212E-04 -.134E+00   -.437E-07 0.659E-07 0.102E-02
   -.925E-03 -.813E-03 -.740E+02   0.906E-03 0.801E-03 0.738E+02   0.195E-04 0.148E-04 0.189E+00   0.669E-08 -.221E-06 -.106E-02
   0.775E-03 0.103E-02 -.108E+03   -.751E-03 -.102E-02 0.107E+03   -.239E-04 -.108E-04 0.105E+01   -.770E-06 -.252E-06 -.443E-05
   -.774E-03 0.138E-02 0.223E+01   0.743E-03 -.134E-02 -.136E+01   0.277E-04 -.467E-04 -.869E+00   -.263E-06 -.207E-06 0.248E-03
   0.148E-02 0.190E-03 0.316E+02   -.145E-02 -.213E-03 -.320E+02   -.285E-04 0.202E-04 0.424E+00   0.209E-06 0.265E-06 -.680E-03
   0.274E-03 -.391E-03 -.139E+02   -.231E-03 0.362E-03 0.126E+02   -.322E-04 0.174E-04 0.122E+01   -.817E-06 0.122E-05 -.153E-03
   0.377E-03 0.569E-03 0.112E+03   -.371E-03 -.566E-03 -.111E+03   -.777E-05 -.199E-05 -.496E+00   0.224E-06 0.504E-06 0.688E-03
   0.968E+01 0.416E+02 0.135E+01   -.107E+02 -.408E+02 -.121E+01   0.101E+01 -.745E+00 -.145E+00   -.264E-04 -.881E-04 -.760E-05
   0.149E+02 0.454E+02 -.250E+02   -.158E+02 -.446E+02 0.248E+02   0.938E+00 -.758E+00 0.171E+00   0.164E-03 0.884E-04 0.465E-04
   0.162E+02 0.475E+02 0.281E+02   -.171E+02 -.467E+02 -.276E+02   0.904E+00 -.831E+00 -.539E+00   0.146E-03 0.697E-04 0.799E-04
   -.938E+01 -.415E+02 -.142E+02   0.104E+02 0.407E+02 0.140E+02   -.100E+01 0.816E+00 0.147E+00   0.100E-03 -.224E-03 -.496E-03
   -.388E+02 -.297E+02 -.199E+01   0.409E+02 0.291E+02 0.217E+01   -.219E+01 0.597E+00 -.177E+00   0.243E-04 0.165E-03 -.586E-04
   -.971E+01 -.413E+02 0.178E+02   0.107E+02 0.405E+02 -.174E+02   -.103E+01 0.844E+00 -.379E+00   0.907E-04 -.183E-03 0.447E-03
   -.408E+02 -.124E+02 0.135E+01   0.407E+02 0.112E+02 -.121E+01   0.140E+00 0.125E+01 -.145E+00   0.897E-04 0.207E-04 -.754E-05
   -.467E+02 -.982E+01 -.250E+02   0.465E+02 0.862E+01 0.248E+02   0.187E+00 0.119E+01 0.171E+00   -.158E-03 0.980E-04 0.469E-04
   -.492E+02 -.973E+01 0.281E+02   0.490E+02 0.853E+01 -.276E+02   0.268E+00 0.120E+01 -.539E+00   -.133E-03 0.915E-04 0.805E-04
   0.407E+02 0.126E+02 -.142E+02   -.405E+02 -.114E+02 0.140E+02   -.206E+00 -.127E+01 0.147E+00   0.144E-03 0.199E-03 -.496E-03
   0.451E+02 -.187E+02 -.199E+01   -.456E+02 0.209E+02 0.217E+01   0.577E+00 -.219E+01 -.176E+00   -.157E-03 -.601E-04 -.590E-04
   0.406E+02 0.122E+02 0.178E+02   -.404E+02 -.109E+02 -.174E+02   -.217E+00 -.131E+01 -.379E+00   0.113E-03 0.170E-03 0.447E-03
   0.312E+02 -.292E+02 0.135E+01   -.300E+02 0.297E+02 -.121E+01   -.115E+01 -.502E+00 -.145E+00   -.627E-04 0.674E-04 -.776E-05
   0.319E+02 -.356E+02 -.250E+02   -.307E+02 0.360E+02 0.248E+02   -.113E+01 -.434E+00 0.171E+00   -.511E-05 -.187E-03 0.468E-04
   0.330E+02 -.378E+02 0.281E+02   -.319E+02 0.381E+02 -.276E+02   -.117E+01 -.368E+00 -.539E+00   -.126E-04 -.161E-03 0.802E-04
   -.313E+02 0.289E+02 -.142E+02   0.301E+02 -.293E+02 0.140E+02   0.121E+01 0.459E+00 0.147E+00   -.244E-03 0.247E-04 -.496E-03
   -.631E+01 0.484E+02 -.199E+01   0.469E+01 -.500E+02 0.217E+01   0.161E+01 0.160E+01 -.176E+00   0.132E-03 -.106E-03 -.587E-04
   -.309E+02 0.290E+02 0.178E+02   0.297E+02 -.295E+02 -.174E+02   0.124E+01 0.467E+00 -.379E+00   -.203E-03 0.134E-04 0.446E-03
   0.318E-04 0.394E-04 -.787E+02   -.457E-04 -.416E-04 0.866E+02   0.124E-04 0.195E-05 -.786E+01   0.671E-07 -.170E-07 -.757E-04
   -.783E-04 -.106E-03 -.956E+02   0.101E-03 0.106E-03 0.103E+03   -.224E-04 0.122E-05 -.787E+01   0.847E-07 -.449E-07 0.347E-04
   0.424E-04 0.113E-03 -.733E+02   -.505E-04 -.124E-03 0.811E+02   0.845E-05 0.119E-04 -.786E+01   -.422E-07 -.340E-07 0.229E-04
   -.127E-04 -.994E-04 -.763E+02   0.280E-04 0.103E-03 0.842E+02   -.135E-04 -.514E-05 -.786E+01   -.347E-07 0.728E-08 -.752E-04
   -.403E-04 -.773E-04 -.655E+02   0.550E-04 0.775E-04 0.733E+02   -.172E-04 -.770E-06 -.787E+01   -.475E-08 0.260E-07 0.130E-03
 -----------------------------------------------------------------------------------------------
   0.511E-03 0.290E-03 -.123E+03   -.645E-12 0.170E-12 0.270E-12   -.502E-03 -.268E-03 0.123E+03   -.343E-05 0.439E-05 0.648E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84131      0.68328      0.42285         0.000318      0.002842      0.002018
      2.82490      0.65222      7.35593         0.008312      0.000728      0.007738
      2.91658      0.71507     14.23126        -0.000131      0.004439     -0.000247
      1.86219      7.53172      6.38127         0.001246     -0.000339     -0.002705
      2.10288      7.59720     13.26892         0.008689      0.006094      0.002383
      1.88260      7.55046     20.20019         0.004492     -0.002971      0.001658
      7.53978      2.11899      0.42286        -0.002608     -0.001135      0.002023
      7.57488      2.12032      7.35593        -0.004796      0.006842      0.007742
      7.47459      2.16830     14.23126        -0.003776     -0.002328     -0.000231
     -2.67768      6.11925      6.38127        -0.000327      0.001277     -0.002648
     -2.85473      6.29496     13.26892        -0.009636      0.004490      0.002382
     -2.70412      6.12756     20.20019         0.000329      0.005351      0.001626
      3.94717      5.47013      0.42285         0.002305     -0.001699      0.002010
      3.92846      5.49988      7.35593        -0.003504     -0.007554      0.007735
      3.93706      5.38904     14.23126         0.003909     -0.002100     -0.000231
      0.81550      2.89385      6.38127        -0.000933     -0.000920     -0.002674
      0.75185      2.65266     13.26892         0.000936     -0.010592      0.002380
      0.82152      2.86680     20.20019        -0.004785     -0.002380      0.001627
      1.94659      7.59563      3.88099         0.004823     -0.006851     -0.003615
      2.13511      7.62484     10.80584        -0.001360      0.001449     -0.008493
      1.93013      7.58036     17.69797        -0.001248     -0.001295      0.000575
      2.90535      0.72689      2.92484        -0.001828      0.000656     -0.002371
      2.97230      0.75127      9.85794         0.002241      0.006361      0.005243
      2.90395      0.69498     16.73603         0.009039      0.004551      0.000202
     -2.77524      6.16039      3.88100         0.003527      0.007595     -0.003596
     -2.89479      6.30905     10.80584        -0.000580     -0.001858     -0.008543
     -2.75377      6.15378     17.69798         0.001749     -0.000432      0.000575
      7.46998      2.15266      2.92484         0.000346     -0.001934     -0.002355
      7.41539      2.19845      9.85794        -0.006644     -0.001281      0.005318
      7.49831      2.16740     16.73602        -0.008457      0.005542      0.000212
      0.82864      2.78879      3.88099        -0.008345     -0.000753     -0.003605
      0.75967      2.61093     10.80584         0.001927      0.000431     -0.008505
      0.82364      2.81069     17.69797        -0.000492      0.001743      0.000570
      3.95290      5.39286      2.92484         0.001506      0.001268     -0.002346
      3.94055      5.32269      9.85794         0.004410     -0.005124      0.005275
      3.92598      5.41002     16.73602        -0.000583     -0.010105      0.000196
     -0.84685      4.02788      1.67081         0.002581      0.002328      0.001104
     -0.85603      4.04567      8.61491         0.001040      0.002546     -0.001199
     -0.85957      4.05205     15.46174         0.004418      0.001097      0.002427
      5.62013      4.25126      5.13447         0.001405      0.004284      0.002454
      5.57923      4.31036     12.03972         0.007366     -0.010586     -0.002352
      5.62056      4.24954     18.94480        -0.000576      0.003668     -0.002313
      1.71125      5.52507      1.67080        -0.003302      0.001061      0.001109
      1.70044      5.50822      8.61492        -0.002671     -0.000389     -0.001198
      1.69669      5.50198     15.46174        -0.003155      0.003281      0.002426
      3.06039      2.74156      5.13447        -0.004407     -0.000934      0.002450
      3.02966      2.67658     12.03972         0.005556      0.011641     -0.002351
      3.06167      2.74279     18.94479        -0.002902     -0.002330     -0.002319
     -0.86441      6.99186      1.67081         0.000732     -0.003398      0.001115
     -0.84441      6.99092      8.61491         0.001668     -0.002138     -0.001202
     -0.83713      6.99079     15.46174        -0.001251     -0.004359      0.002433
      5.64771      1.27959      5.13447         0.003010     -0.003347      0.002445
      5.71935      1.28548     12.03972        -0.012851     -0.001126     -0.002359
      5.64601      1.28009     18.94480         0.003462     -0.001340     -0.002322
      5.02742      1.02969      1.62951        -0.000808      0.005075     -0.001595
      5.04644      1.02805      8.50975         0.007303      0.006882     -0.009597
      5.06039      1.02697     15.48407         0.006761      0.009931      0.004232
     -0.25053      7.24407      5.07679        -0.000856     -0.002957     -0.004268
     -0.06460      7.22441     12.01480        -0.003995      0.006004      0.005832
     -0.24790      7.24258     18.91245        -0.001644     -0.006098      0.003585
      6.14672      3.83902      1.62950        -0.003988     -0.003247     -0.001600
      6.13862      3.85631      8.50974        -0.009496      0.002819     -0.009586
      6.13257      3.86894     15.48407        -0.011966      0.000887      0.004239
     -1.37221      4.43341      5.07679         0.002982      0.000738     -0.004262
     -1.44814      4.60427     12.01480        -0.003293     -0.006425      0.005833
     -1.37223      4.43643     18.91245         0.006111      0.001625      0.003593
      3.15411      3.40369      1.62951         0.004812     -0.001818     -0.001609
      3.14319      3.38804      8.50974         0.002304     -0.009714     -0.009587
      3.13527      3.37649     15.48406         0.005212     -0.010806      0.004231
      1.62273      4.86734      5.07679        -0.002136      0.002197     -0.004261
      1.51274      4.71615     12.01480         0.007216      0.000360      0.005842
      1.62013      4.86581     18.91245        -0.004480      0.004496      0.003584
      0.00000     -0.00000      1.89647        -0.000002      0.000001     -0.000261
     -4.77608      8.27241     15.82681        -0.000003      0.000001     -0.007717
     -0.00000      0.00000      5.36941         0.000001     -0.000001      0.003020
      0.00000     -0.00000      8.76203         0.000003     -0.000003     -0.001331
     -0.00000      0.00000     19.15777        -0.000002     -0.000002     -0.009906
      1.19592      2.07063      1.65131         0.001059     -0.001997     -0.000035
      1.19205      2.05733      8.50824        -0.000237      0.003711     -0.003396
      1.19264      2.02464     15.53072        -0.000025      0.000852      0.005913
      3.58184      6.20095      5.08790         0.000954      0.001728     -0.001223
      3.48160      5.90664     12.03663         0.001900     -0.001544      0.000814
      3.57634      6.19638     18.95209         0.001593      0.003311      0.001206
      7.16098      0.00038      1.65131         0.001199      0.001915     -0.000031
      7.17444      0.00368      8.50823        -0.003102     -0.002073     -0.003396
      7.20245      0.02053     15.53072        -0.000724     -0.000449      0.005909
      2.39105      0.00149      5.08790        -0.001979     -0.000041     -0.001229
      2.69605      0.06183     12.03663         0.000386      0.002430      0.000809
      2.39776     -0.00099     18.95209        -0.003661     -0.000275      0.001207
     -3.58082      6.20140      1.65132        -0.002263      0.000081     -0.000026
     -3.59041      6.21140      8.50823         0.003336     -0.001650     -0.003401
     -3.61900      6.22723     15.53072         0.000747     -0.000406      0.005917
     -1.19682      2.06997      5.08790         0.001022     -0.001695     -0.001222
     -1.40158      2.30394     12.03663        -0.002292     -0.000876      0.000815
     -1.19802      2.07702     18.95209         0.002074     -0.003028      0.001207
     -0.00000      5.51494      6.81500         0.000008      0.000001      0.006176
      0.00000      5.51494     13.80446         0.000003     -0.000005      0.008765
     -0.00000      5.51494     20.68019         0.000001     -0.000001     -0.002228
      4.77608      2.75746      6.78541         0.000000     -0.000001     -0.006293
      4.77608      2.75747     13.80017         0.000004      0.000002     -0.005747
      4.77608      2.75747     20.65939        -0.000002     -0.000001      0.000730
      4.77608      2.75747      3.37662         0.000000      0.000003      0.002105
      4.77608      2.75747     10.24299        -0.000001     -0.000003      0.003483
      4.77608      2.75747     17.25650        -0.000003     -0.000002     -0.000549
     -0.00000      5.51494      3.35511         0.000003     -0.000002     -0.000122
     -0.00000      5.51494     10.25260         0.000010     -0.000010     -0.007552
     -0.00000      5.51494     17.21971        -0.000001      0.000001     -0.001291
      3.67328      0.25074      1.66218         0.000021     -0.001869     -0.003064
      3.69421      0.24941      8.57308        -0.010618     -0.008573     -0.006507
      3.70681      0.24986     15.49165        -0.002689     -0.004692     -0.000232
      1.10489      8.01924      5.11301        -0.007483      0.021622      0.013603
      1.27824      8.04087     12.03251         0.001898     -0.011693      0.003151
      1.10673      8.02001     18.94311        -0.004704      0.017801     -0.012678
      7.49837      3.05578      1.66218         0.001584      0.000972     -0.003069
      7.48906      3.07458      8.57308         0.012606     -0.004835     -0.006604
      7.48236      3.08526     15.49165         0.005371      0.000032     -0.000263
     -2.72125      5.21965      5.11302        -0.015002     -0.017317      0.013523
     -2.82665      5.35896     12.03251         0.009343      0.007401      0.003196
     -2.72283      5.22086     18.94312        -0.013075     -0.012951     -0.012666
      3.15659      4.96588      1.66218        -0.001669      0.000889     -0.003061
      3.14497      4.94842      8.57308        -0.002166      0.013458     -0.006554
      3.13906      4.93729     15.49165        -0.002695      0.004654     -0.000233
      1.61635      3.30592      5.11301         0.022485     -0.004302      0.013560
      1.54841      3.14498     12.03251        -0.011199      0.004408      0.003156
      1.61609      3.30395     18.94311         0.017750     -0.004895     -0.012645
     -0.00000      0.00000      6.34746        -0.000001     -0.000000     -0.008557
      0.00000     -0.00000      9.73720        -0.000000      0.000001      0.020660
     -0.00000     -0.00000     20.13657         0.000000      0.000000      0.005891
     -4.77607      8.27241      2.87483         0.000002     -0.000001     -0.000993
     -4.77607      8.27241     16.80642        -0.000003     -0.000001      0.006992
 -----------------------------------------------------------------------------------
    total drift:                                0.000006      0.000026      0.021052


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85140324 eV

  energy  without entropy=     -926.85140324  energy(sigma->0) =     -926.85140324
 
 d Force = 0.1952672E-05[ 0.299E-06, 0.361E-05]  d Energy = 0.2470304E-05-0.518E-06
 d Force =-0.1449582E+00[-0.145E+00,-0.145E+00]  d Ewald  =-0.1449582E+00 0.160E-09


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60878.30 KBytes
  max/ min on nodes  :       5699.37       4749.11

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    7.10: real time    7.16


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4122
 total energy-change (2. order) : 0.2917103E-04  (-0.1000665E-01)
 number of electron     855.9999999 magnetization 
 augmentation part      122.1719300 magnetization 

 Broyden mixing:
  rms(total) = 0.68602E-02    rms(broyden)= 0.68186E-02
  rms(prec ) = 0.69949E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.30945778
  -Hartree energ DENC   =    -17779.48106908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22802574
  PAW double counting   =    101213.86660407  -101207.98838163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.09134896
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85137409 eV

  energy without entropy =     -926.85137409  energy(sigma->0) =     -926.85137409


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




----------------------------------------- Iteration   48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.2312377E-03  (-0.2719358E-03)
 number of electron     855.9999999 magnetization 
 augmentation part      122.1719535 magnetization 

 Broyden mixing:
  rms(total) = 0.28403E-02    rms(broyden)= 0.28282E-02
  rms(prec ) = 0.29814E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9660
  0.9660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.30945778
  -Hartree energ DENC   =    -17779.43713505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22496157
  PAW double counting   =    101207.85673615  -101201.97780525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.13315853
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85160532 eV

  energy without entropy =     -926.85160532  energy(sigma->0) =     -926.85160532


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




----------------------------------------- Iteration   48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.28: real time    1.29

 eigenvalue-minimisations  :  5067
 total energy-change (2. order) : 0.2209096E-04  (-0.8385453E-05)
 number of electron     855.9999999 magnetization 
 augmentation part      122.1718200 magnetization 

 Broyden mixing:
  rms(total) = 0.17766E-02    rms(broyden)= 0.17750E-02
  rms(prec ) = 0.18698E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6344
  1.0488  2.2200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.30945778
  -Hartree energ DENC   =    -17779.44017211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22526629
  PAW double counting   =    101206.59590467  -101200.71526657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.13211129
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85158323 eV

  energy without entropy =     -926.85158323  energy(sigma->0) =     -926.85158323


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




----------------------------------------- Iteration   48(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.13: real time    1.14

 eigenvalue-minimisations  :  4185
 total energy-change (2. order) : 0.2287852E-05  (-0.5147644E-05)
 number of electron     855.9999999 magnetization 
 augmentation part      122.1715772 magnetization 

 Broyden mixing:
  rms(total) = 0.55005E-03    rms(broyden)= 0.54912E-03
  rms(prec ) = 0.58363E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3533
  2.1923  0.9338  0.9338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.30945778
  -Hartree energ DENC   =    -17779.45464739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22629478
  PAW double counting   =    101204.71857959  -101198.83502976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.12157393
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85158095 eV

  energy without entropy =     -926.85158095  energy(sigma->0) =     -926.85158095


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




----------------------------------------- Iteration   48(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.55: real time    0.55
    ORTHCH:  cpu time    0.08: real time    0.08
       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    0.95: real time    0.96

 eigenvalue-minimisations  :  2948
 total energy-change (2. order) : 0.1054083E-05  (-0.2824843E-06)
 number of electron     855.9999999 magnetization 
 augmentation part      122.1715913 magnetization 

 Broyden mixing:
  rms(total) = 0.28956E-03    rms(broyden)= 0.28947E-03
  rms(prec ) = 0.30691E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4240
  2.1974  0.8927  1.3029  1.3029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.30945778
  -Hartree energ DENC   =    -17779.44993891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22596250
  PAW double counting   =    101204.50821967  -101198.62441726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.12620166
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85157989 eV

  energy without entropy =     -926.85157989  energy(sigma->0) =     -926.85157989


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




----------------------------------------- Iteration   48(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.57: real time    0.57
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.92: real time    0.93

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.2110755E-06  (-0.3404337E-06)
 number of electron     855.9999999 magnetization 
 augmentation part      122.1715913 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.30945778
  -Hartree energ DENC   =    -17779.44584181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22567335
  PAW double counting   =    101204.14678292  -101198.26258011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.13041024
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85158010 eV

  energy without entropy =     -926.85158010  energy(sigma->0) =     -926.85158010


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




 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 -71.2784       2 -71.5735       3 -71.6652       4 -71.3880       5 -71.9079
       6 -71.2970       7 -71.2784       8 -71.5735       9 -71.6652      10 -71.3880
      11 -71.9079      12 -71.2970      13 -71.2784      14 -71.5734      15 -71.6652
      16 -71.3880      17 -71.9079      18 -71.2970      19 -71.3447      20 -71.9351
      21 -71.3738      22 -71.2555      23 -71.6646      24 -71.5125      25 -71.3447
      26 -71.9351      27 -71.3738      28 -71.2555      29 -71.6646      30 -71.5125
      31 -71.3447      32 -71.9351      33 -71.3738      34 -71.2555      35 -71.6646
      36 -71.5125      37 -71.4951      38 -71.8451      39 -71.8195      40 -71.5968
      41 -72.1780      42 -71.5739      43 -71.4951      44 -71.8451      45 -71.8195
      46 -71.5968      47 -72.1780      48 -71.5739      49 -71.4951      50 -71.8451
      51 -71.8195      52 -71.5968      53 -72.1779      54 -71.5739      55 -71.4736
      56 -71.8109      57 -71.7750      58 -71.5650      59 -72.2860      60 -71.5437
      61 -71.4736      62 -71.8109      63 -71.7750      64 -71.5650      65 -72.2859
      66 -71.5437      67 -71.4736      68 -71.8109      69 -71.7750      70 -71.5650
      71 -72.2859      72 -71.5437      73 -70.9510      74 -71.1660      75 -71.0481
      76 -71.4105      77 -71.0208      78 -44.3549      79 -44.6774      80 -44.6035
      81 -44.4595      82 -45.3018      83 -44.4251      84 -44.3549      85 -44.6774
      86 -44.6035      87 -44.4595      88 -45.3018      89 -44.4251      90 -44.3549
      91 -44.6774      92 -44.6035      93 -44.4595      94 -45.3018      95 -44.4251
      96 -44.8884      97 -45.2033      98 -44.6941      99 -44.7584     100 -45.1280
     101 -44.6219     102 -44.7213     103 -45.2027     104 -44.8263     105 -44.6119
     106 -45.1420     107 -44.7710     108 -86.3112     109 -86.6532     110 -86.6201
     111 -86.4093     112 -87.0075     113 -86.3831     114 -86.3112     115 -86.6532
     116 -86.6201     117 -86.4093     118 -87.0075     119 -86.3831     120 -86.3112
     121 -86.6532     122 -86.6201     123 -86.4093     124 -87.0075     125 -86.3831
     126 -35.7813     127 -36.2584     128 -35.7321     129 -35.6788     130 -35.8125
 
 
 
 E-fermi :   2.2622     XC(G=0):  -9.9335     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4344      2.00000
      2     -36.4337      2.00000
      3     -36.4337      2.00000
      4     -36.3232      2.00000
      5     -36.3101      2.00000
      6     -36.2674      2.00000
      7     -36.2423      2.00000
      8     -35.9960      2.00000
      9     -35.9407      2.00000
     10     -35.8889      2.00000
     11     -35.8841      2.00000
     12     -35.8301      2.00000
     13     -35.8059      2.00000
     14     -35.8053      2.00000
     15     -35.8030      2.00000
     16     -35.8030      2.00000
     17     -35.7402      2.00000
     18     -35.7330      2.00000
     19     -35.7319      2.00000
     20     -35.7295      2.00000
     21     -35.7295      2.00000
     22     -35.5848      2.00000
     23     -35.5821      2.00000
     24     -35.5820      2.00000
     25     -35.5516      2.00000
     26     -35.5489      2.00000
     27     -35.5489      2.00000
     28     -35.4809      2.00000
     29     -35.4782      2.00000
     30     -35.4782      2.00000
     31     -18.6705      2.00000
     32     -18.6705      2.00000
     33     -18.6555      2.00000
     34     -18.4130      2.00000
     35     -18.3620      2.00000
     36     -18.3620      2.00000
     37     -18.3616      2.00000
     38     -18.2925      2.00000
     39     -18.2925      2.00000
     40     -18.1396      2.00000
     41     -18.1134      2.00000
     42     -18.0847      2.00000
     43     -18.0847      2.00000
     44     -18.0545      2.00000
     45     -18.0545      2.00000
     46     -18.0090      2.00000
     47     -17.9272      2.00000
     48     -17.9272      2.00000
     49     -17.7977      2.00000
     50     -17.7383      2.00000
     51     -17.7296      2.00000
     52     -17.7296      2.00000
     53     -17.5972      2.00000
     54     -17.5716      2.00000
     55     -17.5376      2.00000
     56     -17.5294      2.00000
     57     -17.5294      2.00000
     58     -17.4833      2.00000
     59     -17.4833      2.00000
     60     -17.4311      2.00000
     61     -17.4311      2.00000
     62     -17.3910      2.00000
     63     -17.3910      2.00000
     64     -17.3423      2.00000
     65     -17.2866      2.00000
     66     -17.2866      2.00000
     67     -17.2866      2.00000
     68     -17.2456      2.00000
     69     -17.2456      2.00000
     70     -17.2432      2.00000
     71     -17.2326      2.00000
     72     -17.1975      2.00000
     73     -17.1501      2.00000
     74     -17.1234      2.00000
     75     -17.1153      2.00000
     76     -17.1153      2.00000
     77     -17.0918      2.00000
     78     -17.0904      2.00000
     79     -17.0904      2.00000
     80     -17.0490      2.00000
     81     -17.0490      2.00000
     82     -17.0471      2.00000
     83     -17.0194      2.00000
     84     -17.0194      2.00000
     85     -17.0011      2.00000
     86     -17.0011      2.00000
     87     -16.9912      2.00000
     88     -16.9847      2.00000
     89     -16.9847      2.00000
     90     -16.9530      2.00000
     91     -16.9380      2.00000
     92     -16.9380      2.00000
     93     -16.9308      2.00000
     94     -16.9201      2.00000
     95     -16.9023      2.00000
     96     -16.9023      2.00000
     97     -16.8867      2.00000
     98     -16.8867      2.00000
     99     -16.8728      2.00000
    100     -16.8659      2.00000
    101     -16.8602      2.00000
    102     -16.8602      2.00000
    103     -16.8278      2.00000
    104     -16.8278      2.00000
    105     -16.8104      2.00000
    106     -16.8104      2.00000
    107     -16.8100      2.00000
    108     -16.7905      2.00000
    109     -16.7753      2.00000
    110     -16.7673      2.00000
    111     -16.7673      2.00000
    112     -16.7375      2.00000
    113     -16.7303      2.00000
    114     -16.7303      2.00000
    115     -16.7239      2.00000
    116     -16.7150      2.00000
    117     -16.7150      2.00000
    118     -16.7045      2.00000
    119     -16.7045      2.00000
    120     -16.6805      2.00000
    121     -16.6805      2.00000
    122     -16.6446      2.00000
    123     -16.6446      2.00000
    124     -16.6206      2.00000
    125     -16.6151      2.00000
    126     -16.6036      2.00000
    127     -16.6036      2.00000
    128     -16.5890      2.00000
    129     -16.5890      2.00000
    130     -16.5854      2.00000
    131     -16.5095      2.00000
    132     -16.5095      2.00000
    133     -16.4904      2.00000
    134     -16.4704      2.00000
    135     -16.4704      2.00000
    136     -16.4451      2.00000
    137     -16.3899      2.00000
    138     -16.3899      2.00000
    139     -15.8232      2.00000
    140     -15.8231      2.00000
    141     -15.8007      2.00000
    142     -15.7063      2.00000
    143     -15.7063      2.00000
    144     -15.6810      2.00000
    145     -15.5051      2.00000
    146     -15.5051      2.00000
    147     -15.5027      2.00000
    148     -15.4589      2.00000
    149     -15.4361      2.00000
    150     -15.4361      2.00000
    151     -15.4202      2.00000
    152     -15.4127      2.00000
    153     -15.4127      2.00000
    154     -15.3376      2.00000
    155     -15.3291      2.00000
    156     -15.3291      2.00000
    157     -15.2790      2.00000
    158     -15.2665      2.00000
    159     -15.2665      2.00000
    160     -15.2361      2.00000
    161     -15.2341      2.00000
    162     -15.2341      2.00000
    163     -15.2303      2.00000
    164     -15.2025      2.00000
    165     -15.2025      2.00000
    166     -15.1833      2.00000
    167     -15.1812      2.00000
    168     -15.1812      2.00000
    169     -15.1374      2.00000
    170     -15.1374      2.00000
    171     -15.1170      2.00000
    172     -15.1040      2.00000
    173     -15.1040      2.00000
    174     -15.0773      2.00000
    175     -15.0222      2.00000
    176     -15.0179      2.00000
    177     -15.0179      2.00000
    178     -14.9954      2.00000
    179     -14.9954      2.00000
    180     -14.9886      2.00000
    181     -14.9748      2.00000
    182     -14.9748      2.00000
    183     -14.9741      2.00000
    184     -14.9371      2.00000
    185     -14.9025      2.00000
    186     -14.8968      2.00000
    187     -14.8968      2.00000
    188     -14.8793      2.00000
    189     -14.8793      2.00000
    190     -14.8647      2.00000
    191     -14.8027      2.00000
    192     -14.8027      2.00000
    193     -14.7901      2.00000
    194     -14.7146      2.00000
    195     -14.6207      2.00000
    196     -14.5833      2.00000
    197     -14.4991      2.00000
    198      -5.5992      2.00000
    199      -5.3368      2.00000
    200      -5.3368      2.00000
    201      -5.2099      2.00000
    202      -5.1665      2.00000
    203      -5.0119      2.00000
    204      -5.0119      2.00000
    205      -4.9884      2.00000
    206      -4.9614      2.00000
    207      -4.9614      2.00000
    208      -4.8588      2.00000
    209      -4.7775      2.00000
    210      -4.7775      2.00000
    211      -4.7167      2.00000
    212      -4.7167      2.00000
    213      -4.6874      2.00000
    214      -4.6325      2.00000
    215      -4.6325      2.00000
    216      -3.3997      2.00000
    217      -3.3997      2.00000
    218      -3.3930      2.00000
    219      -3.2852      2.00000
    220      -3.1332      2.00000
    221      -3.1332      2.00000
    222      -3.1294      2.00000
    223      -3.1144      2.00000
    224      -3.1144      2.00000
    225      -3.0835      2.00000
    226      -3.0220      2.00000
    227      -2.9835      2.00000
    228      -2.9835      2.00000
    229      -2.9809      2.00000
    230      -2.9713      2.00000
    231      -2.9713      2.00000
    232      -2.8885      2.00000
    233      -2.8767      2.00000
    234      -2.8767      2.00000
    235      -2.8582      2.00000
    236      -2.8341      2.00000
    237      -2.8341      2.00000
    238      -2.7948      2.00000
    239      -2.7948      2.00000
    240      -2.7767      2.00000
    241      -2.7604      2.00000
    242      -2.7011      2.00000
    243      -2.7011      2.00000
    244      -2.6979      2.00000
    245      -2.6866      2.00000
    246      -2.6610      2.00000
    247      -2.6610      2.00000
    248      -2.6543      2.00000
    249      -2.5995      2.00000
    250      -2.5995      2.00000
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    252      -2.5688      2.00000
    253      -2.5688      2.00000
    254      -2.5186      2.00000
    255      -2.5107      2.00000
    256      -2.4845      2.00000
    257      -2.4845      2.00000
    258      -2.4280      2.00000
    259      -2.3988      2.00000
    260      -2.3988      2.00000
    261      -2.3857      2.00000
    262      -2.3856      2.00000
    263      -2.3782      2.00000
    264      -2.3461      2.00000
    265      -2.3333      2.00000
    266      -2.3333      2.00000
    267      -2.2426      2.00000
    268      -2.2355      2.00000
    269      -2.2354      2.00000
    270      -2.2094      2.00000
    271      -2.2094      2.00000
    272      -2.1382      2.00000
    273      -1.9442      2.00000
    274      -1.6635      2.00000
    275      -1.4403      2.00000
    276      -1.3254      2.00000
    277      -1.2253      2.00000
    278      -1.2253      2.00000
    279      -1.0936      2.00000
    280      -1.0550      2.00000
    281      -0.9993      2.00000
    282      -0.9413      2.00000
    283      -0.9413      2.00000
    284      -0.9035      2.00000
    285      -0.8852      2.00000
    286      -0.8670      2.00000
    287      -0.8182      2.00000
    288      -0.8181      2.00000
    289      -0.7918      2.00000
    290      -0.7917      2.00000
    291      -0.7762      2.00000
    292      -0.7321      2.00000
    293      -0.7321      2.00000
    294      -0.7192      2.00000
    295      -0.6500      2.00000
    296      -0.6500      2.00000
    297      -0.6423      2.00000
    298      -0.6423      2.00000
    299      -0.5783      2.00000
    300      -0.5715      2.00000
    301      -0.5715      2.00000
    302      -0.5613      2.00000
    303      -0.5277      2.00000
    304      -0.5277      2.00000
    305      -0.4967      2.00000
    306      -0.4790      2.00000
    307      -0.4790      2.00000
    308      -0.4550      2.00000
    309      -0.4550      2.00000
    310      -0.4447      2.00000
    311      -0.4253      2.00000
    312      -0.3998      2.00000
    313      -0.3526      2.00000
    314      -0.3526      2.00000
    315      -0.3216      2.00000
    316      -0.3216      2.00000
    317      -0.2950      2.00000
    318      -0.2950      2.00000
    319      -0.2826      2.00000
    320      -0.2826      2.00000
    321      -0.2286      2.00000
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    497       9.5178      0.00000
    498       9.5337      0.00000
    499       9.5390      0.00000
    500       9.5618      0.00000
    501       9.5663      0.00000
    502       9.5758      0.00000
    503       9.5892      0.00000
    504       9.6112      0.00000
    505       9.6201      0.00000
    506       9.6305      0.00000
    507       9.6487      0.00000
    508       9.6555      0.00000
    509       9.6631      0.00000
    510       9.6871      0.00000
    511       9.6875      0.00000
    512       9.7112      0.00000
    513       9.7191      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4341      2.00000
      2     -36.4339      2.00000
      3     -36.4338      2.00000
      4     -36.3232      2.00000
      5     -36.3101      2.00000
      6     -36.2674      2.00000
      7     -36.2423      2.00000
      8     -35.9960      2.00000
      9     -35.9407      2.00000
     10     -35.8889      2.00000
     11     -35.8841      2.00000
     12     -35.8301      2.00000
     13     -35.8060      2.00000
     14     -35.8053      2.00000
     15     -35.8029      2.00000
     16     -35.8029      2.00000
     17     -35.7402      2.00000
     18     -35.7330      2.00000
     19     -35.7319      2.00000
     20     -35.7295      2.00000
     21     -35.7295      2.00000
     22     -35.5848      2.00000
     23     -35.5820      2.00000
     24     -35.5820      2.00000
     25     -35.5517      2.00000
     26     -35.5489      2.00000
     27     -35.5489      2.00000
     28     -35.4810      2.00000
     29     -35.4782      2.00000
     30     -35.4782      2.00000
     31     -18.7288      2.00000
     32     -18.6558      2.00000
     33     -18.5957      2.00000
     34     -18.4320      2.00000
     35     -18.3872      2.00000
     36     -18.3687      2.00000
     37     -18.3305      2.00000
     38     -18.3058      2.00000
     39     -18.2672      2.00000
     40     -18.1627      2.00000
     41     -18.1362      2.00000
     42     -18.0891      2.00000
     43     -18.0750      2.00000
     44     -18.0527      2.00000
     45     -18.0418      2.00000
     46     -18.0187      2.00000
     47     -17.9554      2.00000
     48     -17.8949      2.00000
     49     -17.7970      2.00000
     50     -17.7805      2.00000
     51     -17.7162      2.00000
     52     -17.6189      2.00000
     53     -17.5807      2.00000
     54     -17.5748      2.00000
     55     -17.5697      2.00000
     56     -17.5284      2.00000
     57     -17.5067      2.00000
     58     -17.4653      2.00000
     59     -17.4563      2.00000
     60     -17.4479      2.00000
     61     -17.4424      2.00000
     62     -17.4389      2.00000
     63     -17.3925      2.00000
     64     -17.3079      2.00000
     65     -17.2954      2.00000
     66     -17.2883      2.00000
     67     -17.2758      2.00000
     68     -17.2628      2.00000
     69     -17.2531      2.00000
     70     -17.2238      2.00000
     71     -17.2191      2.00000
     72     -17.1932      2.00000
     73     -17.1787      2.00000
     74     -17.1505      2.00000
     75     -17.1401      2.00000
     76     -17.1122      2.00000
     77     -17.0837      2.00000
     78     -17.0780      2.00000
     79     -17.0738      2.00000
     80     -17.0600      2.00000
     81     -17.0478      2.00000
     82     -17.0395      2.00000
     83     -17.0269      2.00000
     84     -17.0186      2.00000
     85     -17.0167      2.00000
     86     -17.0006      2.00000
     87     -16.9971      2.00000
     88     -16.9903      2.00000
     89     -16.9701      2.00000
     90     -16.9639      2.00000
     91     -16.9584      2.00000
     92     -16.9419      2.00000
     93     -16.9338      2.00000
     94     -16.9297      2.00000
     95     -16.9089      2.00000
     96     -16.8980      2.00000
     97     -16.8864      2.00000
     98     -16.8845      2.00000
     99     -16.8674      2.00000
    100     -16.8590      2.00000
    101     -16.8521      2.00000
    102     -16.8393      2.00000
    103     -16.8378      2.00000
    104     -16.8257      2.00000
    105     -16.8171      2.00000
    106     -16.8060      2.00000
    107     -16.8028      2.00000
    108     -16.7932      2.00000
    109     -16.7825      2.00000
    110     -16.7791      2.00000
    111     -16.7659      2.00000
    112     -16.7546      2.00000
    113     -16.7442      2.00000
    114     -16.7397      2.00000
    115     -16.7315      2.00000
    116     -16.7222      2.00000
    117     -16.7131      2.00000
    118     -16.6963      2.00000
    119     -16.6822      2.00000
    120     -16.6698      2.00000
    121     -16.6616      2.00000
    122     -16.6438      2.00000
    123     -16.6334      2.00000
    124     -16.6277      2.00000
    125     -16.6183      2.00000
    126     -16.6132      2.00000
    127     -16.5990      2.00000
    128     -16.5902      2.00000
    129     -16.5887      2.00000
    130     -16.5758      2.00000
    131     -16.5327      2.00000
    132     -16.5126      2.00000
    133     -16.4827      2.00000
    134     -16.4752      2.00000
    135     -16.4472      2.00000
    136     -16.4402      2.00000
    137     -16.4114      2.00000
    138     -16.3837      2.00000
    139     -15.8384      2.00000
    140     -15.8204      2.00000
    141     -15.7672      2.00000
    142     -15.7156      2.00000
    143     -15.6862      2.00000
    144     -15.6619      2.00000
    145     -15.5416      2.00000
    146     -15.5191      2.00000
    147     -15.5066      2.00000
    148     -15.4653      2.00000
    149     -15.4403      2.00000
    150     -15.4322      2.00000
    151     -15.4157      2.00000
    152     -15.4054      2.00000
    153     -15.3877      2.00000
    154     -15.3586      2.00000
    155     -15.3528      2.00000
    156     -15.3261      2.00000
    157     -15.2904      2.00000
    158     -15.2636      2.00000
    159     -15.2588      2.00000
    160     -15.2483      2.00000
    161     -15.2394      2.00000
    162     -15.2379      2.00000
    163     -15.2273      2.00000
    164     -15.2195      2.00000
    165     -15.2075      2.00000
    166     -15.2038      2.00000
    167     -15.1835      2.00000
    168     -15.1520      2.00000
    169     -15.1446      2.00000
    170     -15.1255      2.00000
    171     -15.1178      2.00000
    172     -15.0946      2.00000
    173     -15.0877      2.00000
    174     -15.0754      2.00000
    175     -15.0515      2.00000
    176     -15.0408      2.00000
    177     -15.0299      2.00000
    178     -15.0206      2.00000
    179     -15.0041      2.00000
    180     -14.9816      2.00000
    181     -14.9646      2.00000
    182     -14.9571      2.00000
    183     -14.9373      2.00000
    184     -14.9306      2.00000
    185     -14.9171      2.00000
    186     -14.8985      2.00000
    187     -14.8971      2.00000
    188     -14.8848      2.00000
    189     -14.8682      2.00000
    190     -14.8356      2.00000
    191     -14.8122      2.00000
    192     -14.8011      2.00000
    193     -14.7744      2.00000
    194     -14.7022      2.00000
    195     -14.6097      2.00000
    196     -14.5742      2.00000
    197     -14.5025      2.00000
    198      -5.4971      2.00000
    199      -5.4078      2.00000
    200      -5.3511      2.00000
    201      -5.1444      2.00000
    202      -5.1193      2.00000
    203      -5.0353      2.00000
    204      -5.0164      2.00000
    205      -5.0046      2.00000
    206      -4.9761      2.00000
    207      -4.9259      2.00000
    208      -4.8426      2.00000
    209      -4.8330      2.00000
    210      -4.7921      2.00000
    211      -4.7437      2.00000
    212      -4.7188      2.00000
    213      -4.7055      2.00000
    214      -4.6455      2.00000
    215      -4.5789      2.00000
    216      -3.6399      2.00000
    217      -3.4591      2.00000
    218      -3.3611      2.00000
    219      -3.3059      2.00000
    220      -3.1935      2.00000
    221      -3.1791      2.00000
    222      -3.1657      2.00000
    223      -3.1404      2.00000
    224      -3.1257      2.00000
    225      -3.0715      2.00000
    226      -3.0459      2.00000
    227      -3.0263      2.00000
    228      -3.0196      2.00000
    229      -3.0068      2.00000
    230      -2.9849      2.00000
    231      -2.9627      2.00000
    232      -2.9494      2.00000
    233      -2.9164      2.00000
    234      -2.8913      2.00000
    235      -2.8468      2.00000
    236      -2.8267      2.00000
    237      -2.8089      2.00000
    238      -2.7844      2.00000
    239      -2.7798      2.00000
    240      -2.7683      2.00000
    241      -2.7521      2.00000
    242      -2.7325      2.00000
    243      -2.7303      2.00000
    244      -2.7192      2.00000
    245      -2.6902      2.00000
    246      -2.6614      2.00000
    247      -2.6385      2.00000
    248      -2.6330      2.00000
    249      -2.6264      2.00000
    250      -2.6066      2.00000
    251      -2.5931      2.00000
    252      -2.5559      2.00000
    253      -2.5373      2.00000
    254      -2.5244      2.00000
    255      -2.4860      2.00000
    256      -2.4610      2.00000
    257      -2.4408      2.00000
    258      -2.4269      2.00000
    259      -2.4151      2.00000
    260      -2.3817      2.00000
    261      -2.3763      2.00000
    262      -2.3685      2.00000
    263      -2.3236      2.00000
    264      -2.3077      2.00000
    265      -2.2629      2.00000
    266      -2.2475      2.00000
    267      -2.2309      2.00000
    268      -2.2188      2.00000
    269      -2.1847      2.00000
    270      -2.1599      2.00000
    271      -2.1260      2.00000
    272      -2.0690      2.00000
    273      -1.9470      2.00000
    274      -1.6557      2.00000
    275      -1.3247      2.00000
    276      -1.2618      2.00000
    277      -1.1822      2.00000
    278      -1.1290      2.00000
    279      -1.1222      2.00000
    280      -1.0550      2.00000
    281      -1.0064      2.00000
    282      -0.9555      2.00000
    283      -0.9098      2.00000
    284      -0.8961      2.00000
    285      -0.8460      2.00000
    286      -0.8359      2.00000
    287      -0.8105      2.00000
    288      -0.8041      2.00000
    289      -0.8009      2.00000
    290      -0.7758      2.00000
    291      -0.7658      2.00000
    292      -0.7341      2.00000
    293      -0.7239      2.00000
    294      -0.7061      2.00000
    295      -0.6877      2.00000
    296      -0.6739      2.00000
    297      -0.6552      2.00000
    298      -0.6278      2.00000
    299      -0.6031      2.00000
    300      -0.5908      2.00000
    301      -0.5832      2.00000
    302      -0.5460      2.00000
    303      -0.5373      2.00000
    304      -0.5222      2.00000
    305      -0.5003      2.00000
    306      -0.4802      2.00000
    307      -0.4387      2.00000
    308      -0.4306      2.00000
    309      -0.4237      2.00000
    310      -0.4164      2.00000
    311      -0.3906      2.00000
    312      -0.3779      2.00000
    313      -0.3661      2.00000
    314      -0.3540      2.00000
    315      -0.3437      2.00000
    316      -0.3306      2.00000
    317      -0.3153      2.00000
    318      -0.3003      2.00000
    319      -0.2894      2.00000
    320      -0.2778      2.00000
    321      -0.2637      2.00000
    322      -0.2507      2.00000
    323      -0.2381      2.00000
    324      -0.2241      2.00000
    325      -0.2048      2.00000
    326      -0.1930      2.00000
    327      -0.1774      2.00000
    328      -0.1687      2.00000
    329      -0.1657      2.00000
    330      -0.1287      2.00000
    331      -0.0996      2.00000
    332      -0.0610      2.00000
    333      -0.0423      2.00000
    334      -0.0380      2.00000
    335      -0.0318      2.00000
    336      -0.0121      2.00000
    337       0.0153      2.00000
    338       0.0253      2.00000
    339       0.0377      2.00000
    340       0.0721      2.00000
    341       0.1014      2.00000
    342       0.1228      2.00000
    343       0.1542      2.00000
    344       0.1651      2.00000
    345       0.1835      2.00000
    346       0.1950      2.00000
    347       0.2145      2.00000
    348       0.2289      2.00000
    349       0.2687      2.00000
    350       0.2934      2.00000
    351       0.3009      2.00000
    352       0.3391      2.00000
    353       0.3651      2.00000
    354       0.3813      2.00000
    355       0.4090      2.00000
    356       0.4340      2.00000
    357       0.4485      2.00000
    358       0.4823      2.00000
    359       0.5062      2.00000
    360       0.5145      2.00000
    361       0.6046      2.00000
    362       0.6126      2.00000
    363       0.6384      2.00000
    364       0.6606      2.00000
    365       0.6761      2.00000
    366       0.7323      2.00000
    367       0.7751      2.00000
    368       0.8364      2.00000
    369       0.8567      2.00000
    370       0.8766      2.00000
    371       0.8895      2.00000
    372       0.9441      2.00000
    373       0.9534      2.00000
    374       0.9654      2.00000
    375       1.0071      2.00000
    376       1.0420      2.00000
    377       1.0617      2.00000
    378       1.0652      2.00000
    379       1.0817      2.00000
    380       1.1213      2.00000
    381       1.1368      2.00000
    382       1.1512      2.00000
    383       1.1861      2.00000
    384       1.1921      2.00000
    385       1.2074      2.00000
    386       1.2195      2.00000
    387       1.2267      2.00000
    388       1.2353      2.00000
    389       1.2475      2.00000
    390       1.2781      2.00000
    391       1.2842      2.00000
    392       1.2986      2.00000
    393       1.3235      2.00000
    394       1.3428      2.00000
    395       1.3512      2.00000
    396       1.3557      2.00000
    397       1.3712      2.00000
    398       1.3884      2.00000
    399       1.3982      2.00000
    400       1.4183      2.00000
    401       1.4281      2.00000
    402       1.4352      2.00000
    403       1.4576      2.00000
    404       1.4660      2.00000
    405       1.4725      2.00000
    406       1.4900      2.00000
    407       1.5152      2.00000
    408       1.5313      2.00000
    409       1.5522      2.00000
    410       1.5675      2.00000
    411       1.5759      2.00000
    412       1.5830      2.00000
    413       1.6000      2.00000
    414       1.6220      2.00000
    415       1.6489      2.00000
    416       1.6686      2.00000
    417       1.6801      2.00000
    418       1.6990      2.00000
    419       1.7188      2.00000
    420       1.7389      2.00000
    421       1.7561      2.00000
    422       1.7758      2.00000
    423       1.7926      2.00000
    424       1.8363      2.00000
    425       1.8888      2.00000
    426       1.9201      2.00000
    427       1.9499      2.00000
    428       2.0004      2.00000
    429       6.2928      0.00000
    430       7.7145      0.00000
    431       7.8634      0.00000
    432       7.9056      0.00000
    433       7.9190      0.00000
    434       8.0546      0.00000
    435       8.1609      0.00000
    436       8.2434      0.00000
    437       8.2792      0.00000
    438       8.3275      0.00000
    439       8.3910      0.00000
    440       8.4108      0.00000
    441       8.4948      0.00000
    442       8.5116      0.00000
    443       8.5240      0.00000
    444       8.5714      0.00000
    445       8.6158      0.00000
    446       8.6205      0.00000
    447       8.6452      0.00000
    448       8.6565      0.00000
    449       8.6811      0.00000
    450       8.6962      0.00000
    451       8.7360      0.00000
    452       8.7918      0.00000
    453       8.7980      0.00000
    454       8.8193      0.00000
    455       8.8435      0.00000
    456       8.8602      0.00000
    457       8.8770      0.00000
    458       8.8988      0.00000
    459       8.9103      0.00000
    460       8.9322      0.00000
    461       8.9435      0.00000
    462       8.9555      0.00000
    463       8.9896      0.00000
    464       9.0127      0.00000
    465       9.0274      0.00000
    466       9.0453      0.00000
    467       9.0674      0.00000
    468       9.0960      0.00000
    469       9.1123      0.00000
    470       9.1201      0.00000
    471       9.1347      0.00000
    472       9.1519      0.00000
    473       9.1705      0.00000
    474       9.1809      0.00000
    475       9.2020      0.00000
    476       9.2243      0.00000
    477       9.2282      0.00000
    478       9.2384      0.00000
    479       9.2584      0.00000
    480       9.2868      0.00000
    481       9.2935      0.00000
    482       9.3067      0.00000
    483       9.3149      0.00000
    484       9.3284      0.00000
    485       9.3544      0.00000
    486       9.3610      0.00000
    487       9.3726      0.00000
    488       9.3860      0.00000
    489       9.4095      0.00000
    490       9.4194      0.00000
    491       9.4357      0.00000
    492       9.4443      0.00000
    493       9.4706      0.00000
    494       9.4929      0.00000
    495       9.5021      0.00000
    496       9.5133      0.00000
    497       9.5178      0.00000
    498       9.5337      0.00000
    499       9.5390      0.00000
    500       9.5618      0.00000
    501       9.5663      0.00000
    502       9.5758      0.00000
    503       9.5892      0.00000
    504       9.6112      0.00000
    505       9.6201      0.00000
    506       9.6305      0.00000
    507       9.6487      0.00000
    508       9.6555      0.00000
    509       9.6631      0.00000
    510       9.6871      0.00000
    511       9.6875      0.00000
    512       9.7112      0.00000
    513       9.7191      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
 12.340 -15.028   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.028  18.320  -0.029   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.029  -8.519   0.026   0.020  10.242  -0.035  -0.027
 -0.065   0.083   0.026  -8.598  -0.053  -0.035  10.346   0.071
 -0.043   0.054   0.020  -0.053  -8.550  -0.027   0.071  10.282
 -0.029   0.037  10.242  -0.035  -0.027 -12.161   0.047   0.036
  0.082  -0.105  -0.035  10.346   0.071   0.047 -12.301  -0.095
  0.054  -0.069  -0.027   0.071  10.282   0.036  -0.095 -12.215
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.152  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16634.05985-16634.07277-15276.63444     0.00238    -0.00153    -0.00012
  Hartree  5686.19424  5686.18611  6407.06977     0.00036    -0.00048    -0.00021
  E(xc)   -4017.16044 -4017.16060 -4012.26806    -0.00012    -0.00000    -0.00000
  Local   -2182.39251 -2182.37432 -4200.29011    -0.00515     0.00191     0.00045
  n-local -2152.73733 -2152.73688 -2169.23018     0.00152    -0.00004     0.00001
  augment  1156.32223  1156.32435  1158.76204     0.00090     0.00001    -0.00001
  Kinetic 14973.79593 14973.79506 14923.41250    -0.00075     0.00016    -0.00009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.05793   -50.05925   -49.19869    -0.00086     0.00002     0.00004
  in kB     -48.95030   -48.95159   -48.11007    -0.00084     0.00002     0.00004
  external pressure =      -48.67 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.436E+01 0.107E+03   -.111E+03 0.511E+01 -.134E+03   0.175E+02 -.946E+01 0.267E+02   -.576E-04 0.918E-05 0.206E-03
   0.974E+02 0.105E+02 0.710E+02   -.116E+03 -.203E+01 -.985E+02   0.185E+02 -.849E+01 0.274E+02   0.179E-04 0.179E-05 -.450E-03
   0.131E+03 0.156E+02 0.128E+03   -.148E+03 -.524E+01 -.154E+03   0.172E+02 -.104E+02 0.256E+02   -.880E-04 0.757E-04 0.107E-03
   -.866E+02 0.253E+01 -.126E+03   0.102E+03 -.136E+02 0.152E+03   -.159E+02 0.110E+02 -.267E+02   0.470E-04 -.362E-04 -.310E-03
   -.152E+03 -.110E+02 -.745E+02   0.170E+03 0.133E+01 0.102E+03   -.180E+02 0.970E+01 -.278E+02   -.994E-04 0.416E-04 0.892E-04
   -.877E+02 -.174E+01 -.896E+02   0.104E+03 -.877E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   0.111E-03 0.109E-04 0.109E-03
   -.507E+02 0.791E+02 0.107E+03   0.512E+02 -.989E+02 -.134E+03   -.540E+00 0.199E+02 0.267E+02   0.213E-04 -.543E-04 0.206E-03
   -.578E+02 0.791E+02 0.710E+02   0.597E+02 -.993E+02 -.985E+02   -.190E+01 0.203E+02 0.274E+02   -.106E-04 0.147E-04 -.451E-03
   -.790E+02 0.106E+03 0.128E+03   0.786E+02 -.126E+03 -.154E+03   0.396E+00 0.200E+02 0.256E+02   -.209E-04 -.115E-03 0.106E-03
   0.411E+02 -.763E+02 -.126E+03   -.395E+02 0.955E+02 0.152E+03   -.161E+01 -.193E+02 -.267E+02   0.767E-05 0.580E-04 -.310E-03
   0.857E+02 -.126E+03 -.745E+02   -.863E+02 0.147E+03 0.102E+03   0.602E+00 -.204E+02 -.278E+02   0.142E-04 -.107E-03 0.893E-04
   0.453E+02 -.750E+02 -.896E+02   -.445E+02 0.947E+02 0.117E+03   -.815E+00 -.196E+02 -.276E+02   -.652E-04 0.908E-04 0.109E-03
   -.431E+02 -.834E+02 0.107E+03   0.601E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   0.364E-04 0.451E-04 0.206E-03
   -.396E+02 -.896E+02 0.710E+02   0.562E+02 0.101E+03 -.985E+02   -.166E+02 -.118E+02 0.274E+02   -.743E-05 -.163E-04 -.450E-03
   -.519E+02 -.121E+03 0.128E+03   0.695E+02 0.131E+03 -.154E+03   -.176E+02 -.968E+01 0.256E+02   0.110E-03 0.383E-04 0.107E-03
   0.455E+02 0.737E+02 -.126E+03   -.630E+02 -.820E+02 0.152E+03   0.175E+02 0.825E+01 -.267E+02   -.541E-04 -.219E-04 -.310E-03
   0.666E+02 0.137E+03 -.745E+02   -.840E+02 -.148E+03 0.102E+03   0.174E+02 0.107E+02 -.278E+02   0.851E-04 0.651E-04 0.893E-04
   0.423E+02 0.768E+02 -.896E+02   -.597E+02 -.859E+02 0.117E+03   0.174E+02 0.910E+01 -.276E+02   -.457E-04 -.101E-03 0.109E-03
   -.939E+02 -.579E+01 0.896E+02   0.112E+03 -.342E+01 -.117E+03   -.178E+02 0.921E+01 0.272E+02   0.254E-04 -.202E-04 0.701E-04
   -.147E+03 -.106E+02 0.645E+02   0.166E+03 0.165E+01 -.919E+02   -.186E+02 0.892E+01 0.274E+02   -.362E-04 0.689E-04 -.210E-03
   -.921E+02 -.115E+01 0.129E+03   0.109E+03 -.857E+01 -.155E+03   -.171E+02 0.972E+01 0.264E+02   0.151E-03 0.153E-04 0.251E-03
   0.876E+02 0.266E+00 -.108E+03   -.104E+03 0.104E+02 0.135E+03   0.163E+02 -.107E+02 -.272E+02   -.714E-04 0.121E-04 0.804E-04
   0.116E+03 0.902E+01 -.129E+03   -.132E+03 0.237E+01 0.155E+03   0.161E+02 -.114E+02 -.262E+02   -.406E-04 0.103E-03 -.191E-03
   0.921E+02 0.744E+01 -.685E+02   -.109E+03 0.239E+01 0.966E+02   0.173E+02 -.982E+01 -.280E+02   -.143E-03 -.593E-04 0.352E-03
   0.520E+02 -.784E+02 0.896E+02   -.529E+02 0.985E+02 -.117E+03   0.936E+00 -.200E+02 0.272E+02   0.458E-05 0.320E-04 0.702E-04
   0.827E+02 -.122E+03 0.645E+02   -.843E+02 0.143E+03 -.919E+02   0.157E+01 -.206E+02 0.274E+02   -.418E-04 -.657E-04 -.210E-03
   0.471E+02 -.792E+02 0.129E+03   -.472E+02 0.989E+02 -.155E+03   0.143E+00 -.197E+02 0.264E+02   -.886E-04 0.123E-03 0.251E-03
   -.440E+02 0.757E+02 -.108E+03   0.429E+02 -.952E+02 0.135E+03   0.112E+01 0.195E+02 -.272E+02   0.257E-04 -.677E-04 0.807E-04
   -.657E+02 0.957E+02 -.129E+03   0.638E+02 -.115E+03 0.155E+03   0.183E+01 0.196E+02 -.262E+02   -.687E-04 -.870E-04 -.190E-03
   -.525E+02 0.760E+02 -.685E+02   0.526E+02 -.960E+02 0.966E+02   -.157E+00 0.199E+02 -.280E+02   0.123E-03 -.951E-04 0.353E-03
   0.419E+02 0.842E+02 0.896E+02   -.588E+02 -.950E+02 -.117E+03   0.169E+02 0.108E+02 0.272E+02   -.298E-04 -.117E-04 0.698E-04
   0.644E+02 0.133E+03 0.645E+02   -.814E+02 -.144E+03 -.919E+02   0.170E+02 0.116E+02 0.274E+02   0.783E-04 -.328E-05 -.210E-03
   0.451E+02 0.804E+02 0.129E+03   -.620E+02 -.903E+02 -.155E+03   0.170E+02 0.997E+01 0.264E+02   -.619E-04 -.138E-03 0.251E-03
   -.436E+02 -.760E+02 -.108E+03   0.610E+02 0.847E+02 0.135E+03   -.174E+02 -.876E+01 -.272E+02   0.456E-04 0.556E-04 0.806E-04
   -.500E+02 -.105E+03 -.129E+03   0.679E+02 0.113E+03 0.155E+03   -.179E+02 -.822E+01 -.262E+02   0.109E-03 -.162E-04 -.191E-03
   -.396E+02 -.835E+02 -.685E+02   0.568E+02 0.936E+02 0.966E+02   -.172E+02 -.101E+02 -.280E+02   0.208E-04 0.154E-03 0.352E-03
   -.634E+02 -.240E+02 0.431E+00   0.891E+02 0.431E+02 -.383E+00   -.257E+02 -.192E+02 -.471E-01   0.705E-06 -.486E-04 0.158E-03
   -.665E+02 -.218E+02 -.347E+02   0.923E+02 0.409E+02 0.348E+02   -.258E+02 -.192E+02 -.802E-01   -.103E-03 -.779E-04 -.521E-03
   -.676E+02 -.182E+02 0.357E+02   0.936E+02 0.371E+02 -.357E+02   -.259E+02 -.189E+02 -.965E-02   -.739E-04 -.107E-03 0.388E-03
   0.638E+02 0.237E+02 -.175E+02   -.896E+02 -.428E+02 0.174E+02   0.258E+02 0.191E+02 0.267E-01   0.421E-04 0.686E-04 -.178E-03
   0.544E+02 0.176E+02 -.207E+01   -.783E+02 -.394E+02 0.211E+01   0.239E+02 0.218E+02 -.440E-01   -.107E-03 -.125E-03 -.360E-04
   0.632E+02 0.231E+02 0.181E+02   -.888E+02 -.421E+02 -.179E+02   0.257E+02 0.191E+02 -.265E+00   0.170E-04 0.116E-03 0.196E-03
   0.524E+02 -.429E+02 0.431E+00   -.819E+02 0.556E+02 -.383E+00   0.295E+02 -.127E+02 -.471E-01   0.419E-04 0.241E-04 0.158E-03
   0.521E+02 -.467E+02 -.347E+02   -.816E+02 0.595E+02 0.348E+02   0.295E+02 -.128E+02 -.801E-01   0.120E-03 -.515E-04 -.521E-03
   0.496E+02 -.495E+02 0.357E+02   -.789E+02 0.625E+02 -.357E+02   0.294E+02 -.130E+02 -.976E-02   0.130E-03 -.113E-04 0.388E-03
   -.525E+02 0.434E+02 -.175E+02   0.818E+02 -.562E+02 0.174E+02   -.294E+02 0.128E+02 0.268E-01   -.811E-04 0.267E-05 -.179E-03
   -.425E+02 0.383E+02 -.207E+01   0.733E+02 -.481E+02 0.211E+01   -.308E+02 0.982E+01 -.439E-01   0.162E-03 -.295E-04 -.367E-04
   -.515E+02 0.432E+02 0.181E+02   0.809E+02 -.559E+02 -.179E+02   -.294E+02 0.127E+02 -.265E+00   -.110E-03 -.432E-04 0.196E-03
   0.109E+02 0.669E+02 0.431E+00   -.719E+01 -.987E+02 -.383E+00   -.373E+01 0.319E+02 -.471E-01   -.420E-04 0.239E-04 0.158E-03
   0.144E+02 0.685E+02 -.347E+02   -.107E+02 -.100E+03 0.348E+02   -.369E+01 0.319E+02 -.802E-01   -.161E-04 0.129E-03 -.521E-03
   0.181E+02 0.677E+02 0.357E+02   -.146E+02 -.996E+02 -.357E+02   -.344E+01 0.319E+02 -.966E-02   -.562E-04 0.118E-03 0.388E-03
   -.114E+02 -.672E+02 -.175E+02   0.775E+01 0.990E+02 0.174E+02   0.362E+01 -.318E+02 0.267E-01   0.388E-04 -.710E-04 -.179E-03
   -.119E+02 -.559E+02 -.207E+01   0.500E+01 0.875E+02 0.211E+01   0.689E+01 -.316E+02 -.439E-01   -.552E-04 0.155E-03 -.360E-04
   -.116E+02 -.662E+02 0.181E+02   0.793E+01 0.980E+02 -.179E+02   0.368E+01 -.318E+02 -.265E+00   0.926E-04 -.730E-04 0.196E-03
   -.860E+02 0.134E+02 0.302E+01   0.114E+03 0.134E+01 -.370E+01   -.285E+02 -.148E+02 0.685E+00   -.324E-04 0.786E-04 0.144E-03
   -.881E+02 0.174E+02 -.238E+02   0.117E+03 -.243E+01 0.221E+02   -.285E+02 -.150E+02 0.171E+01   -.386E-04 -.487E-04 -.493E-03
   -.903E+02 0.203E+02 0.300E+02   0.119E+03 -.537E+01 -.297E+02   -.287E+02 -.149E+02 -.260E+00   -.148E-03 -.138E-03 0.345E-03
   0.861E+02 -.128E+02 -.153E+02   -.115E+03 -.203E+01 0.144E+02   0.286E+02 0.148E+02 0.946E+00   -.302E-04 -.942E-04 -.126E-03
   0.698E+02 0.813E+01 -.127E+01   -.957E+02 -.244E+02 0.906E+00   0.259E+02 0.162E+02 0.373E+00   -.777E-06 0.139E-03 -.227E-04
   0.855E+02 -.120E+02 0.224E+02   -.114E+03 -.282E+01 -.228E+02   0.285E+02 0.148E+02 0.462E+00   -.277E-04 -.746E-04 0.161E-03
   0.314E+02 -.812E+02 0.302E+01   -.584E+02 0.985E+02 -.370E+01   0.270E+02 -.173E+02 0.685E+00   -.524E-04 -.670E-04 0.144E-03
   0.290E+02 -.850E+02 -.238E+02   -.562E+02 0.102E+03 0.221E+02   0.272E+02 -.172E+02 0.171E+01   0.608E-04 -.850E-05 -.494E-03
   0.276E+02 -.884E+02 0.300E+02   -.549E+02 0.106E+03 -.297E+02   0.272E+02 -.174E+02 -.260E+00   0.193E-03 -.593E-04 0.346E-03
   -.320E+02 0.810E+02 -.153E+02   0.591E+02 -.983E+02 0.144E+02   -.271E+02 0.173E+02 0.946E+00   0.969E-04 0.205E-04 -.126E-03
   -.419E+02 0.564E+02 -.127E+01   0.689E+02 -.707E+02 0.906E+00   -.270E+02 0.143E+02 0.373E+00   -.120E-03 -.699E-04 -.220E-04
   -.323E+02 0.800E+02 0.224E+02   0.594E+02 -.973E+02 -.228E+02   -.271E+02 0.172E+02 0.462E+00   0.785E-04 0.131E-04 0.161E-03
   0.546E+02 0.678E+02 0.302E+01   -.561E+02 -.998E+02 -.370E+01   0.143E+01 0.320E+02 0.685E+00   0.841E-04 -.110E-04 0.144E-03
   0.591E+02 0.676E+02 -.238E+02   -.604E+02 -.998E+02 0.221E+02   0.128E+01 0.321E+02 0.171E+01   -.238E-04 0.570E-04 -.493E-03
   0.627E+02 0.681E+02 0.300E+02   -.642E+02 -.100E+03 -.297E+02   0.146E+01 0.323E+02 -.260E+00   -.456E-04 0.197E-03 0.346E-03
   -.541E+02 -.682E+02 -.153E+02   0.556E+02 0.100E+03 0.144E+02   -.146E+01 -.321E+02 0.946E+00   -.662E-04 0.733E-04 -.126E-03
   -.279E+02 -.645E+02 -.127E+01   0.267E+02 0.950E+02 0.906E+00   0.112E+01 -.305E+02 0.373E+00   0.121E-03 -.687E-04 -.227E-04
   -.531E+02 -.680E+02 0.224E+02   0.545E+02 0.100E+03 -.228E+02   -.139E+01 -.321E+02 0.462E+00   -.508E-04 0.612E-04 0.161E-03
   -.115E-03 -.508E-03 0.293E+02   0.756E-04 0.521E-03 -.622E+02   0.378E-04 -.114E-04 0.329E+02   -.106E-06 0.118E-06 0.107E-03
   0.481E-03 -.579E-03 0.106E+03   -.548E-03 0.565E-03 -.139E+03   0.645E-04 0.158E-04 0.325E+02   -.451E-06 0.261E-06 0.483E-03
   0.250E-03 0.460E-03 0.795E+01   -.210E-03 -.492E-03 -.408E+02   -.384E-04 0.317E-04 0.329E+02   -.268E-06 -.184E-06 -.137E-03
   -.127E-03 -.741E-03 -.439E+02   0.511E-04 0.770E-03 0.105E+02   0.799E-04 -.304E-04 0.334E+02   -.307E-06 -.383E-06 -.382E-03
   0.243E-03 0.131E-03 0.485E+02   -.219E-03 -.104E-03 -.812E+02   -.247E-04 -.287E-04 0.328E+02   0.535E-07 -.589E-07 0.985E-04
   0.108E+03 0.483E+02 0.484E+01   -.106E+03 -.491E+02 -.477E+01   -.196E+01 0.764E+00 -.725E-01   -.861E-04 -.121E-03 0.210E-03
   0.116E+03 0.583E+02 -.815E+02   -.115E+03 -.590E+02 0.808E+02   -.185E+01 0.786E+00 0.750E+00   -.109E-03 -.262E-03 -.715E-03
   0.127E+03 0.645E+02 0.103E+03   -.125E+03 -.655E+02 -.102E+03   -.178E+01 0.103E+01 -.994E+00   -.308E-03 -.414E-03 0.529E-03
   -.108E+03 -.478E+02 -.331E+02   0.106E+03 0.485E+02 0.328E+02   0.200E+01 -.765E+00 0.365E+00   -.450E-05 -.921E-04 -.250E-03
   -.145E+03 -.184E+03 -.103E+02   0.142E+03 0.182E+03 0.103E+02   0.302E+01 0.229E+01 -.209E-01   0.102E-03 -.273E-03 -.111E-03
   -.107E+03 -.472E+02 0.423E+02   0.105E+03 0.480E+02 -.419E+02   0.202E+01 -.757E+00 -.490E+00   0.308E-04 0.796E-04 0.205E-03
   -.957E+02 0.690E+02 0.484E+01   0.953E+02 -.670E+02 -.477E+01   0.317E+00 -.208E+01 -.725E-01   0.147E-03 -.146E-04 0.210E-03
   -.109E+03 0.717E+02 -.815E+02   0.108E+03 -.697E+02 0.808E+02   0.245E+00 -.200E+01 0.750E+00   0.285E-03 0.355E-04 -.715E-03
   -.119E+03 0.775E+02 0.103E+03   0.119E+03 -.754E+02 -.102E+03   0.263E-02 -.206E+01 -.994E+00   0.513E-03 -.585E-04 0.528E-03
   0.953E+02 -.695E+02 -.331E+02   -.950E+02 0.674E+02 0.328E+02   -.339E+00 0.212E+01 0.365E+00   0.821E-04 0.425E-04 -.252E-03
   0.232E+03 -.338E+02 -.103E+02   -.228E+03 0.323E+02 0.103E+02   -.350E+01 0.147E+01 -.209E-01   0.185E-03 0.225E-03 -.111E-03
   0.946E+02 -.694E+02 0.423E+02   -.943E+02 0.673E+02 -.419E+02   -.353E+00 0.213E+01 -.490E+00   -.848E-04 -.133E-04 0.205E-03
   -.120E+02 -.117E+03 0.484E+01   0.103E+02 0.116E+03 -.477E+01   0.164E+01 0.131E+01 -.725E-01   -.612E-04 0.135E-03 0.209E-03
   -.777E+01 -.130E+03 -.815E+02   0.616E+01 0.129E+03 0.808E+02   0.161E+01 0.121E+01 0.750E+00   -.175E-03 0.228E-03 -.716E-03
   -.749E+01 -.142E+03 0.103E+03   0.571E+01 0.141E+03 -.102E+03   0.178E+01 0.103E+01 -.994E+00   -.205E-03 0.474E-03 0.529E-03
   0.126E+02 0.117E+03 -.331E+02   -.109E+02 -.116E+03 0.328E+02   -.166E+01 -.135E+01 0.365E+00   -.775E-04 0.499E-04 -.251E-03
   -.867E+02 0.218E+03 -.103E+02   0.863E+02 -.214E+03 0.103E+02   0.475E+00 -.377E+01 -.209E-01   -.286E-03 0.460E-04 -.109E-03
   0.128E+02 0.117E+03 0.423E+02   -.111E+02 -.115E+03 -.419E+02   -.166E+01 -.137E+01 -.490E+00   0.534E-04 -.666E-04 0.204E-03
   -.467E-03 0.951E-03 -.111E+03   0.460E-03 -.931E-03 0.110E+03   0.131E-04 -.213E-04 0.504E+00   0.674E-06 -.221E-06 -.120E-02
   -.377E-03 0.621E-04 0.111E+02   0.378E-03 -.816E-04 -.974E+01   0.439E-06 0.169E-04 -.132E+01   0.694E-06 0.108E-05 0.388E-04
   0.134E-02 0.533E-03 -.317E+02   -.131E-02 -.537E-03 0.321E+02   -.342E-04 0.181E-05 -.372E+00   0.252E-06 -.185E-06 0.246E-03
   -.795E-03 0.236E-03 0.306E+00   0.771E-03 -.209E-03 -.112E+01   0.241E-04 -.291E-04 0.816E+00   -.828E-06 0.560E-06 -.747E-03
   0.789E-03 0.943E-04 0.105E+03   -.771E-03 -.100E-03 -.104E+03   -.135E-04 0.831E-05 -.117E+01   -.326E-06 -.145E-06 -.347E-03
   -.146E-02 0.371E-03 0.726E+02   0.144E-02 -.351E-03 -.724E+02   0.209E-04 -.214E-04 -.139E+00   -.361E-06 0.551E-06 0.269E-03
   -.900E-03 -.841E-03 -.742E+02   0.883E-03 0.825E-03 0.740E+02   0.187E-04 0.172E-04 0.193E+00   -.419E-06 0.267E-06 0.278E-04
   0.847E-03 0.990E-03 -.108E+03   -.823E-03 -.985E-03 0.107E+03   -.237E-04 -.712E-05 0.105E+01   -.101E-05 0.371E-07 -.103E-03
   -.792E-03 0.135E-02 0.224E+01   0.764E-03 -.130E-02 -.138E+01   0.259E-04 -.446E-04 -.861E+00   -.374E-06 0.667E-07 0.898E-03
   0.156E-02 0.257E-03 0.315E+02   -.153E-02 -.277E-03 -.319E+02   -.283E-04 0.182E-04 0.423E+00   0.300E-06 -.230E-06 0.260E-03
   0.234E-03 -.397E-03 -.143E+02   -.200E-03 0.369E-03 0.130E+02   -.270E-04 0.165E-04 0.123E+01   0.680E-06 0.517E-06 -.360E-04
   0.363E-03 0.633E-03 0.112E+03   -.359E-03 -.632E-03 -.111E+03   -.604E-05 -.148E-05 -.493E+00   0.204E-06 -.246E-06 0.871E-03
   0.965E+01 0.416E+02 0.133E+01   -.107E+02 -.409E+02 -.119E+01   0.101E+01 -.744E+00 -.145E+00   -.113E-03 0.363E-04 0.260E-03
   0.149E+02 0.454E+02 -.251E+02   -.158E+02 -.446E+02 0.249E+02   0.946E+00 -.756E+00 0.181E+00   -.286E-03 0.171E-03 -.313E-03
   0.162E+02 0.475E+02 0.283E+02   -.171E+02 -.467E+02 -.278E+02   0.912E+00 -.829E+00 -.543E+00   -.586E-03 0.294E-04 0.178E-03
   -.935E+01 -.415E+02 -.142E+02   0.103E+02 0.407E+02 0.141E+02   -.100E+01 0.809E+00 0.142E+00   -.271E-04 -.218E-03 0.177E-04
   -.388E+02 -.296E+02 -.198E+01   0.410E+02 0.290E+02 0.216E+01   -.218E+01 0.600E+00 -.174E+00   -.165E-03 0.237E-03 -.161E-03
   -.967E+01 -.413E+02 0.178E+02   0.107E+02 0.404E+02 -.174E+02   -.103E+01 0.835E+00 -.373E+00   0.950E-04 -.134E-03 0.178E-03
   -.409E+02 -.125E+02 0.133E+01   0.407E+02 0.112E+02 -.119E+01   0.137E+00 0.125E+01 -.145E+00   0.252E-04 -.115E-03 0.259E-03
   -.467E+02 -.978E+01 -.251E+02   0.466E+02 0.858E+01 0.249E+02   0.181E+00 0.120E+01 0.181E+00   -.428E-05 -.333E-03 -.314E-03
   -.492E+02 -.975E+01 0.283E+02   0.490E+02 0.855E+01 -.278E+02   0.262E+00 0.120E+01 -.543E+00   0.269E-03 -.523E-03 0.178E-03
   0.406E+02 0.127E+02 -.142E+02   -.404E+02 -.114E+02 0.141E+02   -.200E+00 -.127E+01 0.142E+00   0.202E-03 0.848E-04 0.180E-04
   0.451E+02 -.188E+02 -.198E+01   -.456E+02 0.210E+02 0.216E+01   0.570E+00 -.219E+01 -.174E+00   -.124E-03 -.261E-03 -.161E-03
   0.406E+02 0.123E+02 0.178E+02   -.404E+02 -.110E+02 -.174E+02   -.209E+00 -.131E+01 -.373E+00   0.689E-04 0.150E-03 0.178E-03
   0.312E+02 -.292E+02 0.133E+01   -.301E+02 0.297E+02 -.119E+01   -.115E+01 -.506E+00 -.145E+00   0.874E-04 0.791E-04 0.259E-03
   0.318E+02 -.356E+02 -.251E+02   -.307E+02 0.360E+02 0.249E+02   -.113E+01 -.442E+00 0.181E+00   0.290E-03 0.162E-03 -.313E-03
   0.331E+02 -.378E+02 0.283E+02   -.319E+02 0.381E+02 -.278E+02   -.117E+01 -.375E+00 -.543E+00   0.319E-03 0.492E-03 0.178E-03
   -.313E+02 0.289E+02 -.142E+02   0.301E+02 -.293E+02 0.141E+02   0.120E+01 0.461E+00 0.142E+00   -.175E-03 0.133E-03 0.176E-04
   -.624E+01 0.485E+02 -.198E+01   0.463E+01 -.500E+02 0.216E+01   0.161E+01 0.159E+01 -.174E+00   0.288E-03 0.236E-04 -.161E-03
   -.309E+02 0.290E+02 0.178E+02   0.297E+02 -.295E+02 -.174E+02   0.124E+01 0.472E+00 -.373E+00   -.164E-03 -.146E-04 0.178E-03
   0.374E-04 0.303E-04 -.788E+02   -.516E-04 -.324E-04 0.866E+02   0.130E-04 0.180E-05 -.786E+01   -.529E-07 -.403E-07 -.419E-04
   -.758E-04 -.116E-03 -.956E+02   0.979E-04 0.117E-03 0.103E+03   -.224E-04 0.693E-06 -.787E+01   -.148E-07 -.550E-07 -.219E-03
   0.419E-04 0.106E-03 -.733E+02   -.502E-04 -.116E-03 0.811E+02   0.864E-05 0.117E-04 -.785E+01   0.865E-08 -.278E-07 0.170E-03
   -.218E-04 -.965E-04 -.763E+02   0.376E-04 0.100E-03 0.842E+02   -.144E-04 -.467E-05 -.786E+01   -.789E-08 0.218E-07 0.194E-04
   -.448E-04 -.800E-04 -.654E+02   0.597E-04 0.798E-04 0.733E+02   -.174E-04 -.618E-07 -.786E+01   -.497E-07 0.186E-07 -.533E-04
 -----------------------------------------------------------------------------------------------
   0.198E-03 0.278E-03 -.123E+03   0.341E-12 -.718E-13 0.156E-12   -.241E-03 -.268E-03 0.123E+03   0.139E-05 0.223E-07 0.656E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84136      0.68340      0.42281         0.000239      0.001807      0.001745
      2.82466      0.65175      7.35606         0.004759      0.000905      0.005317
      2.91678      0.71497     14.23122         0.003510      0.003152      0.004747
      1.86225      7.53178      6.38113        -0.000089      0.000287     -0.002788
      2.10354      7.59751     13.26881         0.007947      0.005894      0.002873
      1.88274      7.55040     20.20012         0.002823     -0.000474     -0.000764
      7.53965      2.11898      0.42281        -0.001675     -0.000699      0.001737
      7.57540      2.12035      7.35606        -0.003172      0.003670      0.005309
      7.47458      2.16852     14.23122        -0.004483      0.001465      0.004756
     -2.67776      6.11927      6.38114        -0.000202     -0.000204     -0.002754
     -2.85533      6.29537     13.26881        -0.009087      0.003947      0.002878
     -2.70414      6.12771     20.20012        -0.001001      0.002678     -0.000763
      3.94724      5.47003      0.42281         0.001449     -0.001112      0.001735
      3.92818      5.50032      7.35606        -0.001577     -0.004567      0.005309
      3.93687      5.38892     14.23122         0.000978     -0.004610      0.004756
      0.81552      2.89376      6.38113         0.000283     -0.000075     -0.002766
      0.75179      2.65194     13.26881         0.001130     -0.009850      0.002881
      0.82139      2.86671     20.20012        -0.001801     -0.002195     -0.000774
      1.94666      7.59539      3.88100         0.002811     -0.003084     -0.002418
      2.13479      7.62455     10.80564        -0.001389      0.001023     -0.009038
      1.93007      7.58036     17.69796        -0.002053     -0.000839      0.000707
      2.90530      0.72686      2.92472        -0.001568      0.000783     -0.002345
      2.97272      0.75126      9.85813         0.004883      0.004878      0.000900
      2.90411      0.69473     16.73614         0.008428      0.004094     -0.001018
     -2.77507      6.16058      3.88101         0.001269      0.003965     -0.002397
     -2.89437      6.30891     10.80564        -0.000195     -0.001679     -0.009082
     -2.75375      6.15372     17.69796         0.001755     -0.001363      0.000718
      7.47003      2.15263      2.92472         0.000105     -0.001764     -0.002339
      7.41518      2.19883      9.85813        -0.006680      0.001756      0.000966
      7.49846      2.16767     16.73613        -0.007754      0.005247     -0.001013
      0.82839      2.78885      3.88100        -0.004080     -0.000897     -0.002418
      0.75959      2.61136     10.80564         0.001574      0.000671     -0.009050
      0.82367      2.81074     17.69796         0.000302      0.002206      0.000698
      3.95290      5.39292      2.92471         0.001477      0.000973     -0.002334
      3.94033      5.32232      9.85813         0.001810     -0.006665      0.000951
      3.92568      5.41002     16.73614        -0.000673     -0.009345     -0.001019
     -0.84685      4.02793      1.67079         0.001096      0.001518      0.000277
     -0.85641      4.04635      8.61477        -0.000664     -0.000873     -0.000897
     -0.85986      4.05265     15.46199        -0.000084     -0.003238      0.001492
      5.61995      4.25135      5.13433        -0.000553      0.002944      0.001476
      5.57963      4.31022     12.03960         0.004503     -0.009821     -0.001913
      5.62040      4.24964     18.94487        -0.001541      0.001858     -0.002376
      1.71121      5.52504      1.67079        -0.001853      0.000179      0.000277
      1.70004      5.50756      8.61478         0.001121     -0.000145     -0.000894
      1.69631      5.50144     15.46199         0.002854      0.001547      0.001491
      3.06041      2.74136      5.13433        -0.002282     -0.001953      0.001473
      3.02958      2.67698     12.03960         0.006288      0.008790     -0.001911
      3.06166      2.74261     18.94487        -0.000851     -0.002261     -0.002384
     -0.86436      6.99184      1.67079         0.000769     -0.001694      0.000283
     -0.84363      6.99090      8.61478        -0.000440      0.001050     -0.000899
     -0.83647      6.99074     15.46199        -0.002755      0.001713      0.001495
      5.64788      1.27971      5.13433         0.002831     -0.001002      0.001470
      5.71904      1.28520     12.03960        -0.010800      0.000947     -0.001927
      5.64617      1.28018     18.94487         0.002380      0.000389     -0.002385
      5.02741      1.02984      1.62944        -0.002073      0.002308     -0.000944
      5.04642      1.02845      8.50886         0.002080      0.002394     -0.006640
      5.06060      1.02749     15.48455        -0.000449      0.003359      0.001691
     -0.25056      7.24416      5.07657         0.000997     -0.000423     -0.002896
     -0.06452      7.22441     12.01535        -0.006126      0.001538      0.005989
     -0.24791      7.24252     18.91266         0.000483     -0.002659      0.002651
      6.14659      3.83894      1.62943        -0.000961     -0.002957     -0.000947
      6.13829      3.85610      8.50885        -0.003052      0.000573     -0.006634
      6.13202      3.86887     15.48455        -0.002665     -0.002074      0.001697
     -1.37228      4.43334      5.07657        -0.000146      0.001081     -0.002891
     -1.44818      4.60434     12.01535         0.001651     -0.006038      0.005991
     -1.37218      4.43646     18.91266         0.002056      0.001751      0.002660
      3.15425      3.40362      1.62944         0.003042      0.000646     -0.000955
      3.14354      3.38786      8.50885         0.001029     -0.002975     -0.006633
      3.13561      3.37605     15.48455         0.003126     -0.001282      0.001689
      1.62282      4.86732      5.07657        -0.000868     -0.000674     -0.002890
      1.51270      4.71608     12.01535         0.004411      0.004451      0.006000
      1.62008      4.86584     18.91266        -0.002558      0.000938      0.002649
      0.00000     -0.00000      1.89639        -0.000002      0.000001     -0.001121
     -4.77608      8.27241     15.82744        -0.000002      0.000002     -0.005272
     -0.00000      0.00000      5.36946         0.000001     -0.000001     -0.002394
      0.00000     -0.00000      8.76272         0.000004     -0.000002     -0.001262
     -0.00000      0.00000     19.15724        -0.000001     -0.000001     -0.004957
      1.19597      2.07047      1.65127         0.001089     -0.000594      0.000053
      1.19221      2.05763      8.50782        -0.001152      0.000837      0.000224
      1.19284      2.02451     15.53127        -0.000111      0.000056      0.002276
      3.58184      6.20112      5.08770         0.000073      0.001402     -0.000265
      3.48172      5.90650     12.03670         0.001300     -0.001626      0.000534
      3.57635      6.19652     18.95220         0.000289      0.002236      0.000352
      7.16109      0.00050      1.65127        -0.000029      0.001240      0.000059
      7.17409      0.00367      8.50781        -0.000152     -0.001423      0.000225
      7.20246      0.02077     15.53127         0.000007     -0.000124      0.002272
      2.39090      0.00141      5.08770        -0.001255     -0.000641     -0.000271
      2.69612      0.06201     12.03670         0.000759      0.001946      0.000532
      2.39764     -0.00105     18.95220        -0.002080     -0.000865      0.000351
     -3.58098      6.20143      1.65127        -0.001064     -0.000647      0.000063
     -3.59022      6.21111      8.50781         0.001302      0.000580      0.000221
     -3.61922      6.22713     15.53127         0.000103      0.000066      0.002279
     -1.19667      2.06988      5.08770         0.001179     -0.000768     -0.000264
     -1.40176      2.30391     12.03670        -0.002063     -0.000316      0.000532
     -1.19791      2.07694     18.95220         0.001795     -0.001362      0.000352
     -0.00000      5.51494      6.81489         0.000006     -0.000001      0.005147
      0.00000      5.51494     13.80511         0.000002     -0.000002      0.003124
     -0.00000      5.51494     20.68013         0.000002     -0.000002     -0.002288
      4.77608      2.75746      6.78495        -0.000000     -0.000001     -0.002644
      4.77608      2.75747     13.79997         0.000004      0.000002     -0.005061
      4.77608      2.75747     20.65973        -0.000001     -0.000002     -0.002248
      4.77608      2.75747      3.37628         0.000001      0.000002      0.003415
      4.77608      2.75747     10.24291        -0.000000     -0.000002      0.002248
      4.77608      2.75747     17.25665        -0.000002     -0.000001     -0.001914
     -0.00000      5.51494      3.35506         0.000001     -0.000002      0.000787
      0.00000      5.51494     10.25230         0.000008     -0.000010     -0.001238
     -0.00000      5.51494     17.21994        -0.000001     -0.000001     -0.000855
      3.67330      0.25071      1.66209         0.001081     -0.001006     -0.002238
      3.69428      0.24932      8.57301        -0.003416     -0.003735     -0.004250
      3.70707      0.24984     15.49170         0.000965     -0.001408      0.000706
      1.10488      8.01946      5.11298        -0.005780      0.011131      0.009116
      1.27832      8.04065     12.03257         0.001671     -0.007499      0.002598
      1.10670      8.02018     18.94304        -0.003339      0.009420     -0.006472
      7.49839      3.05581      1.66209         0.000307      0.001453     -0.002226
      7.48911      3.07468      8.57301         0.004870     -0.001051     -0.004319
      7.48226      3.08550     15.49170         0.000696      0.001550      0.000689
     -2.72142      5.21953      5.11298        -0.006734     -0.010572      0.009059
     -2.82649      5.35915     12.03257         0.005815      0.005132      0.002629
     -2.72296      5.22075     18.94304        -0.006469     -0.007593     -0.006503
      3.15655      4.96589      1.66209        -0.001428     -0.000443     -0.002222
      3.14486      4.94841      8.57301        -0.001553      0.004815     -0.004308
      3.13891      4.93708     15.49170        -0.001685     -0.000145      0.000708
      1.61654      3.30583      5.11298         0.012541     -0.000526      0.009094
      1.54817      3.14503     12.03257        -0.007414      0.002481      0.002587
      1.61626      3.30389     18.94304         0.009812     -0.001861     -0.006453
     -0.00000      0.00000      6.34740        -0.000001     -0.000000     -0.003324
      0.00000     -0.00000      9.73792         0.000000      0.000002      0.017626
     -0.00000     -0.00000     20.13612         0.000001      0.000001      0.002482
     -4.77607      8.27241      2.87472         0.000002     -0.000001     -0.000008
     -4.77607      8.27241     16.80711        -0.000002     -0.000000      0.004396
 -----------------------------------------------------------------------------------
    total drift:                               -0.000041      0.000011      0.021807


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85158010 eV

  energy  without entropy=     -926.85158010  energy(sigma->0) =     -926.85158010
 
 d Force = 0.1750896E-03[ 0.130E-03, 0.220E-03]  d Energy = 0.1768616E-03-0.177E-05
 d Force =-0.5859279E+00[-0.587E+00,-0.585E+00]  d Ewald  =-0.5859285E+00 0.649E-06


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000177  1 .order   -0.000175   -0.000220   -0.000130
  (g-gl).g = 0.204E-03      g.g   = 0.205E-03  gl.gl    = 0.211E-03
 g(Force)  = 0.205E-03   g(Stress)= 0.000E+00 ortho     = 0.197E-05
 gamma     =   0.96690
 trial     =   1.06240
 opt step  =   2.59284  (harmonic =   2.59284) maximal distance =0.00189088
 next E    =  -926.851672   (d E  =  -0.00027)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60883.47 KBytes
  max/ min on nodes  :       5700.23       4749.20

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.30: real time    9.34


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.46
       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    1.57: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.3263837E-03  (-0.2075177E-01)
 number of electron     856.0000006 magnetization 
 augmentation part      122.1712148 magnetization 

 Broyden mixing:
  rms(total) = 0.98751E-02    rms(broyden)= 0.98151E-02
  rms(prec ) = 0.10068E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48543.46099949
  -Hartree energ DENC   =    -17780.44063198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21952873
  PAW double counting   =    101204.11950459  -101198.23520977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.97769914
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85125351 eV

  energy without entropy =     -926.85125351  energy(sigma->0) =     -926.85125351


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




----------------------------------------- Iteration   49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.4797220E-03  (-0.5632692E-03)
 number of electron     856.0000006 magnetization 
 augmentation part      122.1712565 magnetization 

 Broyden mixing:
  rms(total) = 0.40744E-02    rms(broyden)= 0.40569E-02
  rms(prec ) = 0.42765E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9675
  0.9675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48543.46099949
  -Hartree energ DENC   =    -17780.37561628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21500726
  PAW double counting   =    101195.46292736  -101189.57765903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.03964661
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85173323 eV

  energy without entropy =     -926.85173323  energy(sigma->0) =     -926.85173323


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




----------------------------------------- Iteration   49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.10: real time    0.09
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.89: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.38: real time    1.39

 eigenvalue-minimisations  :  5142
 total energy-change (2. order) : 0.4565931E-04  (-0.1743686E-04)
 number of electron     856.0000006 magnetization 
 augmentation part      122.1710615 magnetization 

 Broyden mixing:
  rms(total) = 0.25524E-02    rms(broyden)= 0.25501E-02
  rms(prec ) = 0.26862E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6376
  1.0494  2.2258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48543.46099949
  -Hartree energ DENC   =    -17780.38086965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21551419
  PAW double counting   =    101193.61784948  -101187.73011155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.03732410
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85168757 eV

  energy without entropy =     -926.85168757  energy(sigma->0) =     -926.85168757


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




----------------------------------------- Iteration   49(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.14: real time    1.15

 eigenvalue-minimisations  :  4313
 total energy-change (2. order) : 0.4393281E-05  (-0.1065255E-04)
 number of electron     856.0000006 magnetization 
 augmentation part      122.1707042 magnetization 

 Broyden mixing:
  rms(total) = 0.78869E-03    rms(broyden)= 0.78736E-03
  rms(prec ) = 0.83709E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3513
  2.2009  0.9265  0.9265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48543.46099949
  -Hartree energ DENC   =    -17780.40260536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21706732
  PAW double counting   =    101190.86659395  -101184.97462776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.02136540
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85168318 eV

  energy without entropy =     -926.85168318  energy(sigma->0) =     -926.85168318


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




----------------------------------------- Iteration   49(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 44
  RMM-DIIS:  cpu time    0.79: real time    0.80
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.20: real time    1.20

 eigenvalue-minimisations  :  4332
 total energy-change (2. order) : 0.2128480E-05  (-0.6742759E-06)
 number of electron     856.0000006 magnetization 
 augmentation part      122.1707154 magnetization 

 Broyden mixing:
  rms(total) = 0.41417E-03    rms(broyden)= 0.41403E-03
  rms(prec ) = 0.43850E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4146
  2.1952  0.8738  1.2946  1.2946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48543.46099949
  -Hartree energ DENC   =    -17780.39557778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21657438
  PAW double counting   =    101190.56042457  -101184.66806248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.02829380
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85168105 eV

  energy without entropy =     -926.85168105  energy(sigma->0) =     -926.85168105


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




----------------------------------------- Iteration   49(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4260
 total energy-change (2. order) :-0.3147288E-06  (-0.6011188E-06)
 number of electron     856.0000006 magnetization 
 augmentation part      122.1707154 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48543.46099949
  -Hartree energ DENC   =    -17780.38957896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21615693
  PAW double counting   =    101190.05805471  -101184.16507239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.03449571
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85168136 eV

  energy without entropy =     -926.85168136  energy(sigma->0) =     -926.85168136


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




 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 -71.2804       2 -71.5734       3 -71.6652       4 -71.3893       5 -71.9057
       6 -71.2969       7 -71.2804       8 -71.5733       9 -71.6652      10 -71.3893
      11 -71.9057      12 -71.2969      13 -71.2804      14 -71.5733      15 -71.6652
      16 -71.3893      17 -71.9057      18 -71.2969      19 -71.3448      20 -71.9325
      21 -71.3755      22 -71.2572      23 -71.6639      24 -71.5123      25 -71.3447
      26 -71.9325      27 -71.3755      28 -71.2572      29 -71.6639      30 -71.5123
      31 -71.3447      32 -71.9325      33 -71.3755      34 -71.2572      35 -71.6639
      36 -71.5123      37 -71.4968      38 -71.8454      39 -71.8201      40 -71.6001
      41 -72.1743      42 -71.5763      43 -71.4968      44 -71.8454      45 -71.8200
      46 -71.6001      47 -72.1743      48 -71.5762      49 -71.4968      50 -71.8454
      51 -71.8201      52 -71.6001      53 -72.1743      54 -71.5762      55 -71.4757
      56 -71.8084      57 -71.7740      58 -71.5654      59 -72.2826      60 -71.5442
      61 -71.4757      62 -71.8084      63 -71.7740      64 -71.5654      65 -72.2826
      66 -71.5442      67 -71.4757      68 -71.8084      69 -71.7740      70 -71.5654
      71 -72.2826      72 -71.5442      73 -70.9537      74 -71.1654      75 -71.0496
      76 -71.4063      77 -71.0239      78 -44.3564      79 -44.6772      80 -44.6035
      81 -44.4600      82 -45.2997      83 -44.4258      84 -44.3564      85 -44.6772
      86 -44.6035      87 -44.4600      88 -45.2997      89 -44.4258      90 -44.3564
      91 -44.6772      92 -44.6035      93 -44.4600      94 -45.2997      95 -44.4258
      96 -44.8886      97 -45.1996      98 -44.6939      99 -44.7557     100 -45.1266
     101 -44.6228     102 -44.7232     103 -45.2006     104 -44.8241     105 -44.6121
     106 -45.1402     107 -44.7701     108 -86.3132     109 -86.6530     110 -86.6210
     111 -86.4108     112 -87.0044     113 -86.3845     114 -86.3132     115 -86.6530
     116 -86.6210     117 -86.4108     118 -87.0044     119 -86.3845     120 -86.3132
     121 -86.6530     122 -86.6210     123 -86.4108     124 -87.0044     125 -86.3844
     126 -35.7845     127 -36.2528     128 -35.7344     129 -35.6819     130 -35.8109
 
 
 
 E-fermi :   2.2624     XC(G=0):  -9.9335     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4323      2.00000
      2     -36.4315      2.00000
      3     -36.4315      2.00000
      4     -36.3198      2.00000
      5     -36.3079      2.00000
      6     -36.2656      2.00000
      7     -36.2409      2.00000
      8     -35.9963      2.00000
      9     -35.9386      2.00000
     10     -35.8882      2.00000
     11     -35.8818      2.00000
     12     -35.8319      2.00000
     13     -35.8057      2.00000
     14     -35.8052      2.00000
     15     -35.8027      2.00000
     16     -35.8027      2.00000
     17     -35.7412      2.00000
     18     -35.7330      2.00000
     19     -35.7320      2.00000
     20     -35.7295      2.00000
     21     -35.7295      2.00000
     22     -35.5853      2.00000
     23     -35.5826      2.00000
     24     -35.5826      2.00000
     25     -35.5524      2.00000
     26     -35.5497      2.00000
     27     -35.5497      2.00000
     28     -35.4825      2.00000
     29     -35.4797      2.00000
     30     -35.4797      2.00000
     31     -18.6677      2.00000
     32     -18.6677      2.00000
     33     -18.6526      2.00000
     34     -18.4115      2.00000
     35     -18.3604      2.00000
     36     -18.3604      2.00000
     37     -18.3601      2.00000
     38     -18.2909      2.00000
     39     -18.2909      2.00000
     40     -18.1405      2.00000
     41     -18.1140      2.00000
     42     -18.0857      2.00000
     43     -18.0857      2.00000
     44     -18.0553      2.00000
     45     -18.0553      2.00000
     46     -18.0106      2.00000
     47     -17.9287      2.00000
     48     -17.9287      2.00000
     49     -17.7953      2.00000
     50     -17.7360      2.00000
     51     -17.7271      2.00000
     52     -17.7271      2.00000
     53     -17.5954      2.00000
     54     -17.5697      2.00000
     55     -17.5366      2.00000
     56     -17.5276      2.00000
     57     -17.5276      2.00000
     58     -17.4811      2.00000
     59     -17.4811      2.00000
     60     -17.4290      2.00000
     61     -17.4290      2.00000
     62     -17.3890      2.00000
     63     -17.3890      2.00000
     64     -17.3425      2.00000
     65     -17.2850      2.00000
     66     -17.2850      2.00000
     67     -17.2850      2.00000
     68     -17.2440      2.00000
     69     -17.2440      2.00000
     70     -17.2418      2.00000
     71     -17.2310      2.00000
     72     -17.1969      2.00000
     73     -17.1496      2.00000
     74     -17.1236      2.00000
     75     -17.1151      2.00000
     76     -17.1151      2.00000
     77     -17.0919      2.00000
     78     -17.0896      2.00000
     79     -17.0896      2.00000
     80     -17.0487      2.00000
     81     -17.0487      2.00000
     82     -17.0469      2.00000
     83     -17.0197      2.00000
     84     -17.0197      2.00000
     85     -17.0011      2.00000
     86     -17.0011      2.00000
     87     -16.9910      2.00000
     88     -16.9847      2.00000
     89     -16.9847      2.00000
     90     -16.9534      2.00000
     91     -16.9380      2.00000
     92     -16.9380      2.00000
     93     -16.9315      2.00000
     94     -16.9209      2.00000
     95     -16.9024      2.00000
     96     -16.9024      2.00000
     97     -16.8867      2.00000
     98     -16.8867      2.00000
     99     -16.8729      2.00000
    100     -16.8658      2.00000
    101     -16.8600      2.00000
    102     -16.8600      2.00000
    103     -16.8281      2.00000
    104     -16.8281      2.00000
    105     -16.8111      2.00000
    106     -16.8106      2.00000
    107     -16.8106      2.00000
    108     -16.7904      2.00000
    109     -16.7754      2.00000
    110     -16.7672      2.00000
    111     -16.7672      2.00000
    112     -16.7378      2.00000
    113     -16.7306      2.00000
    114     -16.7306      2.00000
    115     -16.7239      2.00000
    116     -16.7153      2.00000
    117     -16.7153      2.00000
    118     -16.7049      2.00000
    119     -16.7049      2.00000
    120     -16.6807      2.00000
    121     -16.6807      2.00000
    122     -16.6452      2.00000
    123     -16.6452      2.00000
    124     -16.6212      2.00000
    125     -16.6157      2.00000
    126     -16.6046      2.00000
    127     -16.6046      2.00000
    128     -16.5899      2.00000
    129     -16.5899      2.00000
    130     -16.5858      2.00000
    131     -16.5103      2.00000
    132     -16.5103      2.00000
    133     -16.4914      2.00000
    134     -16.4713      2.00000
    135     -16.4713      2.00000
    136     -16.4460      2.00000
    137     -16.3912      2.00000
    138     -16.3912      2.00000
    139     -15.8199      2.00000
    140     -15.8199      2.00000
    141     -15.7981      2.00000
    142     -15.7044      2.00000
    143     -15.7044      2.00000
    144     -15.6792      2.00000
    145     -15.5034      2.00000
    146     -15.5034      2.00000
    147     -15.5009      2.00000
    148     -15.4576      2.00000
    149     -15.4350      2.00000
    150     -15.4350      2.00000
    151     -15.4197      2.00000
    152     -15.4118      2.00000
    153     -15.4118      2.00000
    154     -15.3368      2.00000
    155     -15.3280      2.00000
    156     -15.3280      2.00000
    157     -15.2781      2.00000
    158     -15.2661      2.00000
    159     -15.2661      2.00000
    160     -15.2356      2.00000
    161     -15.2337      2.00000
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    163     -15.2302      2.00000
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    167     -15.1815      2.00000
    168     -15.1815      2.00000
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    171     -15.1179      2.00000
    172     -15.1049      2.00000
    173     -15.1049      2.00000
    174     -15.0777      2.00000
    175     -15.0217      2.00000
    176     -15.0182      2.00000
    177     -15.0182      2.00000
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    179     -14.9957      2.00000
    180     -14.9892      2.00000
    181     -14.9757      2.00000
    182     -14.9757      2.00000
    183     -14.9746      2.00000
    184     -14.9382      2.00000
    185     -14.9013      2.00000
    186     -14.8970      2.00000
    187     -14.8970      2.00000
    188     -14.8802      2.00000
    189     -14.8802      2.00000
    190     -14.8659      2.00000
    191     -14.8036      2.00000
    192     -14.8036      2.00000
    193     -14.7908      2.00000
    194     -14.7140      2.00000
    195     -14.6224      2.00000
    196     -14.5847      2.00000
    197     -14.5013      2.00000
    198      -5.5966      2.00000
    199      -5.3338      2.00000
    200      -5.3338      2.00000
    201      -5.2102      2.00000
    202      -5.1670      2.00000
    203      -5.0116      2.00000
    204      -5.0116      2.00000
    205      -4.9895      2.00000
    206      -4.9617      2.00000
    207      -4.9617      2.00000
    208      -4.8602      2.00000
    209      -4.7788      2.00000
    210      -4.7787      2.00000
    211      -4.7179      2.00000
    212      -4.7179      2.00000
    213      -4.6891      2.00000
    214      -4.6344      2.00000
    215      -4.6344      2.00000
    216      -3.3966      2.00000
    217      -3.3966      2.00000
    218      -3.3907      2.00000
    219      -3.2818      2.00000
    220      -3.1320      2.00000
    221      -3.1320      2.00000
    222      -3.1276      2.00000
    223      -3.1138      2.00000
    224      -3.1138      2.00000
    225      -3.0826      2.00000
    226      -3.0211      2.00000
    227      -2.9811      2.00000
    228      -2.9811      2.00000
    229      -2.9801      2.00000
    230      -2.9696      2.00000
    231      -2.9696      2.00000
    232      -2.8896      2.00000
    233      -2.8775      2.00000
    234      -2.8775      2.00000
    235      -2.8589      2.00000
    236      -2.8347      2.00000
    237      -2.8347      2.00000
    238      -2.7957      2.00000
    239      -2.7957      2.00000
    240      -2.7767      2.00000
    241      -2.7600      2.00000
    242      -2.7010      2.00000
    243      -2.7010      2.00000
    244      -2.6987      2.00000
    245      -2.6872      2.00000
    246      -2.6603      2.00000
    247      -2.6603      2.00000
    248      -2.6541      2.00000
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    250      -2.5987      2.00000
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    252      -2.5684      2.00000
    253      -2.5684      2.00000
    254      -2.5200      2.00000
    255      -2.5112      2.00000
    256      -2.4853      2.00000
    257      -2.4853      2.00000
    258      -2.4271      2.00000
    259      -2.4000      2.00000
    260      -2.4000      2.00000
    261      -2.3865      2.00000
    262      -2.3865      2.00000
    263      -2.3795      2.00000
    264      -2.3476      2.00000
    265      -2.3345      2.00000
    266      -2.3345      2.00000
    267      -2.2436      2.00000
    268      -2.2371      2.00000
    269      -2.2371      2.00000
    270      -2.2106      2.00000
    271      -2.2106      2.00000
    272      -2.1396      2.00000
    273      -1.9451      2.00000
    274      -1.6655      2.00000
    275      -1.4376      2.00000
    276      -1.3231      2.00000
    277      -1.2228      2.00000
    278      -1.2228      2.00000
    279      -1.0924      2.00000
    280      -1.0543      2.00000
    281      -0.9985      2.00000
    282      -0.9405      2.00000
    283      -0.9405      2.00000
    284      -0.9028      2.00000
    285      -0.8859      2.00000
    286      -0.8668      2.00000
    287      -0.8165      2.00000
    288      -0.8165      2.00000
    289      -0.7891      2.00000
    290      -0.7891      2.00000
    291      -0.7755      2.00000
    292      -0.7311      2.00000
    293      -0.7311      2.00000
    294      -0.7191      2.00000
    295      -0.6497      2.00000
    296      -0.6497      2.00000
    297      -0.6429      2.00000
    298      -0.6429      2.00000
    299      -0.5785      2.00000
    300      -0.5714      2.00000
    301      -0.5714      2.00000
    302      -0.5617      2.00000
    303      -0.5266      2.00000
    304      -0.5266      2.00000
    305      -0.4946      2.00000
    306      -0.4782      2.00000
    307      -0.4782      2.00000
    308      -0.4544      2.00000
    309      -0.4544      2.00000
    310      -0.4451      2.00000
    311      -0.4258      2.00000
    312      -0.4010      2.00000
    313      -0.3533      2.00000
    314      -0.3533      2.00000
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    490       9.4195      0.00000
    491       9.4357      0.00000
    492       9.4445      0.00000
    493       9.4702      0.00000
    494       9.4928      0.00000
    495       9.5020      0.00000
    496       9.5130      0.00000
    497       9.5179      0.00000
    498       9.5332      0.00000
    499       9.5390      0.00000
    500       9.5613      0.00000
    501       9.5664      0.00000
    502       9.5754      0.00000
    503       9.5890      0.00000
    504       9.6117      0.00000
    505       9.6197      0.00000
    506       9.6311      0.00000
    507       9.6482      0.00000
    508       9.6552      0.00000
    509       9.6631      0.00000
    510       9.6866      0.00000
    511       9.6877      0.00000
    512       9.7117      0.00000
    513       9.7191      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4320      2.00000
      2     -36.4318      2.00000
      3     -36.4316      2.00000
      4     -36.3198      2.00000
      5     -36.3079      2.00000
      6     -36.2656      2.00000
      7     -36.2409      2.00000
      8     -35.9963      2.00000
      9     -35.9386      2.00000
     10     -35.8882      2.00000
     11     -35.8818      2.00000
     12     -35.8319      2.00000
     13     -35.8057      2.00000
     14     -35.8052      2.00000
     15     -35.8027      2.00000
     16     -35.8027      2.00000
     17     -35.7412      2.00000
     18     -35.7330      2.00000
     19     -35.7320      2.00000
     20     -35.7295      2.00000
     21     -35.7295      2.00000
     22     -35.5854      2.00000
     23     -35.5826      2.00000
     24     -35.5826      2.00000
     25     -35.5524      2.00000
     26     -35.5496      2.00000
     27     -35.5496      2.00000
     28     -35.4825      2.00000
     29     -35.4797      2.00000
     30     -35.4797      2.00000
     31     -18.7259      2.00000
     32     -18.6529      2.00000
     33     -18.5929      2.00000
     34     -18.4304      2.00000
     35     -18.3856      2.00000
     36     -18.3672      2.00000
     37     -18.3289      2.00000
     38     -18.3043      2.00000
     39     -18.2657      2.00000
     40     -18.1635      2.00000
     41     -18.1368      2.00000
     42     -18.0902      2.00000
     43     -18.0762      2.00000
     44     -18.0537      2.00000
     45     -18.0431      2.00000
     46     -18.0195      2.00000
     47     -17.9569      2.00000
     48     -17.8964      2.00000
     49     -17.7945      2.00000
     50     -17.7779      2.00000
     51     -17.7138      2.00000
     52     -17.6167      2.00000
     53     -17.5793      2.00000
     54     -17.5729      2.00000
     55     -17.5676      2.00000
     56     -17.5267      2.00000
     57     -17.5044      2.00000
     58     -17.4629      2.00000
     59     -17.4543      2.00000
     60     -17.4461      2.00000
     61     -17.4406      2.00000
     62     -17.4371      2.00000
     63     -17.3905      2.00000
     64     -17.3061      2.00000
     65     -17.2938      2.00000
     66     -17.2867      2.00000
     67     -17.2744      2.00000
     68     -17.2617      2.00000
     69     -17.2525      2.00000
     70     -17.2223      2.00000
     71     -17.2193      2.00000
     72     -17.1919      2.00000
     73     -17.1779      2.00000
     74     -17.1500      2.00000
     75     -17.1397      2.00000
     76     -17.1122      2.00000
     77     -17.0833      2.00000
     78     -17.0779      2.00000
     79     -17.0739      2.00000
     80     -17.0598      2.00000
     81     -17.0478      2.00000
     82     -17.0393      2.00000
     83     -17.0268      2.00000
     84     -17.0186      2.00000
     85     -17.0166      2.00000
     86     -17.0004      2.00000
     87     -16.9970      2.00000
     88     -16.9899      2.00000
     89     -16.9701      2.00000
     90     -16.9640      2.00000
     91     -16.9586      2.00000
     92     -16.9419      2.00000
     93     -16.9336      2.00000
     94     -16.9300      2.00000
     95     -16.9092      2.00000
     96     -16.8979      2.00000
     97     -16.8869      2.00000
     98     -16.8853      2.00000
     99     -16.8677      2.00000
    100     -16.8590      2.00000
    101     -16.8519      2.00000
    102     -16.8394      2.00000
    103     -16.8379      2.00000
    104     -16.8256      2.00000
    105     -16.8174      2.00000
    106     -16.8062      2.00000
    107     -16.8027      2.00000
    108     -16.7940      2.00000
    109     -16.7827      2.00000
    110     -16.7795      2.00000
    111     -16.7661      2.00000
    112     -16.7549      2.00000
    113     -16.7447      2.00000
    114     -16.7399      2.00000
    115     -16.7318      2.00000
    116     -16.7224      2.00000
    117     -16.7131      2.00000
    118     -16.6966      2.00000
    119     -16.6824      2.00000
    120     -16.6700      2.00000
    121     -16.6622      2.00000
    122     -16.6448      2.00000
    123     -16.6339      2.00000
    124     -16.6281      2.00000
    125     -16.6190      2.00000
    126     -16.6139      2.00000
    127     -16.5999      2.00000
    128     -16.5910      2.00000
    129     -16.5893      2.00000
    130     -16.5767      2.00000
    131     -16.5335      2.00000
    132     -16.5136      2.00000
    133     -16.4834      2.00000
    134     -16.4761      2.00000
    135     -16.4481      2.00000
    136     -16.4411      2.00000
    137     -16.4125      2.00000
    138     -16.3850      2.00000
    139     -15.8354      2.00000
    140     -15.8171      2.00000
    141     -15.7642      2.00000
    142     -15.7140      2.00000
    143     -15.6842      2.00000
    144     -15.6597      2.00000
    145     -15.5400      2.00000
    146     -15.5174      2.00000
    147     -15.5047      2.00000
    148     -15.4638      2.00000
    149     -15.4392      2.00000
    150     -15.4311      2.00000
    151     -15.4148      2.00000
    152     -15.4042      2.00000
    153     -15.3865      2.00000
    154     -15.3580      2.00000
    155     -15.3523      2.00000
    156     -15.3248      2.00000
    157     -15.2898      2.00000
    158     -15.2634      2.00000
    159     -15.2588      2.00000
    160     -15.2477      2.00000
    161     -15.2399      2.00000
    162     -15.2379      2.00000
    163     -15.2275      2.00000
    164     -15.2207      2.00000
    165     -15.2078      2.00000
    166     -15.2030      2.00000
    167     -15.1841      2.00000
    168     -15.1527      2.00000
    169     -15.1449      2.00000
    170     -15.1260      2.00000
    171     -15.1189      2.00000
    172     -15.0949      2.00000
    173     -15.0891      2.00000
    174     -15.0760      2.00000
    175     -15.0524      2.00000
    176     -15.0413      2.00000
    177     -15.0302      2.00000
    178     -15.0206      2.00000
    179     -15.0040      2.00000
    180     -14.9819      2.00000
    181     -14.9651      2.00000
    182     -14.9576      2.00000
    183     -14.9382      2.00000
    184     -14.9311      2.00000
    185     -14.9167      2.00000
    186     -14.8984      2.00000
    187     -14.8967      2.00000
    188     -14.8850      2.00000
    189     -14.8694      2.00000
    190     -14.8369      2.00000
    191     -14.8132      2.00000
    192     -14.8021      2.00000
    193     -14.7752      2.00000
    194     -14.7014      2.00000
    195     -14.6114      2.00000
    196     -14.5757      2.00000
    197     -14.5049      2.00000
    198      -5.4943      2.00000
    199      -5.4050      2.00000
    200      -5.3480      2.00000
    201      -5.1443      2.00000
    202      -5.1199      2.00000
    203      -5.0349      2.00000
    204      -5.0163      2.00000
    205      -5.0048      2.00000
    206      -4.9764      2.00000
    207      -4.9272      2.00000
    208      -4.8439      2.00000
    209      -4.8342      2.00000
    210      -4.7934      2.00000
    211      -4.7451      2.00000
    212      -4.7205      2.00000
    213      -4.7067      2.00000
    214      -4.6474      2.00000
    215      -4.5806      2.00000
    216      -3.6367      2.00000
    217      -3.4576      2.00000
    218      -3.3582      2.00000
    219      -3.3056      2.00000
    220      -3.1918      2.00000
    221      -3.1772      2.00000
    222      -3.1638      2.00000
    223      -3.1401      2.00000
    224      -3.1242      2.00000
    225      -3.0709      2.00000
    226      -3.0446      2.00000
    227      -3.0251      2.00000
    228      -3.0185      2.00000
    229      -3.0079      2.00000
    230      -2.9843      2.00000
    231      -2.9617      2.00000
    232      -2.9477      2.00000
    233      -2.9138      2.00000
    234      -2.8907      2.00000
    235      -2.8477      2.00000
    236      -2.8274      2.00000
    237      -2.8094      2.00000
    238      -2.7841      2.00000
    239      -2.7799      2.00000
    240      -2.7690      2.00000
    241      -2.7526      2.00000
    242      -2.7322      2.00000
    243      -2.7305      2.00000
    244      -2.7193      2.00000
    245      -2.6905      2.00000
    246      -2.6609      2.00000
    247      -2.6396      2.00000
    248      -2.6325      2.00000
    249      -2.6267      2.00000
    250      -2.6070      2.00000
    251      -2.5932      2.00000
    252      -2.5568      2.00000
    253      -2.5379      2.00000
    254      -2.5250      2.00000
    255      -2.4869      2.00000
    256      -2.4604      2.00000
    257      -2.4412      2.00000
    258      -2.4264      2.00000
    259      -2.4158      2.00000
    260      -2.3825      2.00000
    261      -2.3770      2.00000
    262      -2.3687      2.00000
    263      -2.3245      2.00000
    264      -2.3087      2.00000
    265      -2.2642      2.00000
    266      -2.2487      2.00000
    267      -2.2323      2.00000
    268      -2.2199      2.00000
    269      -2.1859      2.00000
    270      -2.1611      2.00000
    271      -2.1277      2.00000
    272      -2.0704      2.00000
    273      -1.9479      2.00000
    274      -1.6577      2.00000
    275      -1.3220      2.00000
    276      -1.2596      2.00000
    277      -1.1797      2.00000
    278      -1.1270      2.00000
    279      -1.1199      2.00000
    280      -1.0534      2.00000
    281      -1.0058      2.00000
    282      -0.9539      2.00000
    283      -0.9089      2.00000
    284      -0.8950      2.00000
    285      -0.8459      2.00000
    286      -0.8351      2.00000
    287      -0.8093      2.00000
    288      -0.8029      2.00000
    289      -0.7990      2.00000
    290      -0.7745      2.00000
    291      -0.7656      2.00000
    292      -0.7336      2.00000
    293      -0.7235      2.00000
    294      -0.7057      2.00000
    295      -0.6869      2.00000
    296      -0.6732      2.00000
    297      -0.6548      2.00000
    298      -0.6270      2.00000
    299      -0.6029      2.00000
    300      -0.5904      2.00000
    301      -0.5834      2.00000
    302      -0.5455      2.00000
    303      -0.5359      2.00000
    304      -0.5217      2.00000
    305      -0.5004      2.00000
    306      -0.4807      2.00000
    307      -0.4383      2.00000
    308      -0.4309      2.00000
    309      -0.4237      2.00000
    310      -0.4161      2.00000
    311      -0.3908      2.00000
    312      -0.3778      2.00000
    313      -0.3664      2.00000
    314      -0.3543      2.00000
    315      -0.3440      2.00000
    316      -0.3312      2.00000
    317      -0.3155      2.00000
    318      -0.3001      2.00000
    319      -0.2892      2.00000
    320      -0.2780      2.00000
    321      -0.2638      2.00000
    322      -0.2512      2.00000
    323      -0.2379      2.00000
    324      -0.2246      2.00000
    325      -0.2048      2.00000
    326      -0.1932      2.00000
    327      -0.1771      2.00000
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    329      -0.1665      2.00000
    330      -0.1287      2.00000
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    333      -0.0423      2.00000
    334      -0.0381      2.00000
    335      -0.0322      2.00000
    336      -0.0125      2.00000
    337       0.0149      2.00000
    338       0.0256      2.00000
    339       0.0373      2.00000
    340       0.0722      2.00000
    341       0.1012      2.00000
    342       0.1228      2.00000
    343       0.1543      2.00000
    344       0.1650      2.00000
    345       0.1833      2.00000
    346       0.1945      2.00000
    347       0.2138      2.00000
    348       0.2286      2.00000
    349       0.2687      2.00000
    350       0.2926      2.00000
    351       0.3002      2.00000
    352       0.3385      2.00000
    353       0.3650      2.00000
    354       0.3808      2.00000
    355       0.4081      2.00000
    356       0.4329      2.00000
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    358       0.4814      2.00000
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    360       0.5133      2.00000
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    373       0.9561      2.00000
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    375       1.0081      2.00000
    376       1.0411      2.00000
    377       1.0633      2.00000
    378       1.0639      2.00000
    379       1.0828      2.00000
    380       1.1202      2.00000
    381       1.1376      2.00000
    382       1.1512      2.00000
    383       1.1861      2.00000
    384       1.1922      2.00000
    385       1.2071      2.00000
    386       1.2193      2.00000
    387       1.2262      2.00000
    388       1.2342      2.00000
    389       1.2475      2.00000
    390       1.2779      2.00000
    391       1.2842      2.00000
    392       1.2974      2.00000
    393       1.3230      2.00000
    394       1.3425      2.00000
    395       1.3510      2.00000
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    397       1.3706      2.00000
    398       1.3880      2.00000
    399       1.3971      2.00000
    400       1.4170      2.00000
    401       1.4273      2.00000
    402       1.4344      2.00000
    403       1.4571      2.00000
    404       1.4653      2.00000
    405       1.4716      2.00000
    406       1.4897      2.00000
    407       1.5142      2.00000
    408       1.5304      2.00000
    409       1.5512      2.00000
    410       1.5667      2.00000
    411       1.5751      2.00000
    412       1.5828      2.00000
    413       1.5988      2.00000
    414       1.6211      2.00000
    415       1.6476      2.00000
    416       1.6675      2.00000
    417       1.6795      2.00000
    418       1.6978      2.00000
    419       1.7175      2.00000
    420       1.7376      2.00000
    421       1.7555      2.00000
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    423       1.7912      2.00000
    424       1.8353      2.00000
    425       1.8874      2.00000
    426       1.9190      2.00000
    427       1.9488      2.00000
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    429       6.2954      0.00000
    430       7.7159      0.00000
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    432       7.9073      0.00000
    433       7.9196      0.00000
    434       8.0559      0.00000
    435       8.1631      0.00000
    436       8.2456      0.00000
    437       8.2800      0.00000
    438       8.3284      0.00000
    439       8.3918      0.00000
    440       8.4116      0.00000
    441       8.4948      0.00000
    442       8.5129      0.00000
    443       8.5246      0.00000
    444       8.5723      0.00000
    445       8.6172      0.00000
    446       8.6206      0.00000
    447       8.6457      0.00000
    448       8.6579      0.00000
    449       8.6816      0.00000
    450       8.6964      0.00000
    451       8.7369      0.00000
    452       8.7924      0.00000
    453       8.7981      0.00000
    454       8.8193      0.00000
    455       8.8437      0.00000
    456       8.8606      0.00000
    457       8.8771      0.00000
    458       8.8999      0.00000
    459       8.9112      0.00000
    460       8.9330      0.00000
    461       8.9438      0.00000
    462       8.9558      0.00000
    463       8.9896      0.00000
    464       9.0123      0.00000
    465       9.0281      0.00000
    466       9.0457      0.00000
    467       9.0676      0.00000
    468       9.0964      0.00000
    469       9.1133      0.00000
    470       9.1207      0.00000
    471       9.1347      0.00000
    472       9.1516      0.00000
    473       9.1706      0.00000
    474       9.1808      0.00000
    475       9.2017      0.00000
    476       9.2245      0.00000
    477       9.2287      0.00000
    478       9.2388      0.00000
    479       9.2587      0.00000
    480       9.2870      0.00000
    481       9.2935      0.00000
    482       9.3066      0.00000
    483       9.3148      0.00000
    484       9.3285      0.00000
    485       9.3543      0.00000
    486       9.3613      0.00000
    487       9.3725      0.00000
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    489       9.4100      0.00000
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    492       9.4445      0.00000
    493       9.4702      0.00000
    494       9.4928      0.00000
    495       9.5020      0.00000
    496       9.5130      0.00000
    497       9.5179      0.00000
    498       9.5332      0.00000
    499       9.5390      0.00000
    500       9.5613      0.00000
    501       9.5664      0.00000
    502       9.5754      0.00000
    503       9.5890      0.00000
    504       9.6117      0.00000
    505       9.6197      0.00000
    506       9.6311      0.00000
    507       9.6482      0.00000
    508       9.6552      0.00000
    509       9.6631      0.00000
    510       9.6866      0.00000
    511       9.6877      0.00000
    512       9.7117      0.00000
    513       9.7191      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
 12.341 -15.028   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.028  18.321  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.520   0.026   0.020  10.242  -0.035  -0.027
 -0.065   0.083   0.026  -8.598  -0.053  -0.035  10.347   0.071
 -0.043   0.054   0.020  -0.053  -8.550  -0.027   0.071  10.283
 -0.029   0.037  10.242  -0.035  -0.027 -12.162   0.047   0.036
  0.082  -0.105  -0.035  10.347   0.071   0.047 -12.302  -0.095
  0.054  -0.069  -0.027   0.071  10.283   0.036  -0.095 -12.216
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.152  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16633.67032-16633.68266-15276.56572     0.00220    -0.00108    -0.00051
  Hartree  5686.76386  5686.75600  6406.87658     0.00032    -0.00051    -0.00033
  E(xc)   -4017.14848 -4017.14864 -4012.25358    -0.00012    -0.00000    -0.00000
  Local   -2183.32526 -2183.30792 -4200.15526    -0.00493     0.00154     0.00094
  n-local -2152.75285 -2152.75245 -2169.26546     0.00156     0.00002     0.00000
  augment  1156.31033  1156.31244  1158.75785     0.00089     0.00001    -0.00001
  Kinetic 14973.73534 14973.73448 14923.38807    -0.00073     0.00017    -0.00006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.10758   -50.10894   -49.23772    -0.00082     0.00014     0.00004
  in kB     -48.99885   -49.00018   -48.14824    -0.00080     0.00013     0.00003
  external pressure =      -48.72 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.439E+01 0.107E+03   -.111E+03 0.508E+01 -.134E+03   0.175E+02 -.947E+01 0.267E+02   -.776E-04 -.115E-04 0.312E-03
   0.975E+02 0.106E+02 0.709E+02   -.116E+03 -.210E+01 -.983E+02   0.185E+02 -.848E+01 0.274E+02   -.267E-04 -.604E-04 -.622E-03
   0.131E+03 0.156E+02 0.128E+03   -.148E+03 -.528E+01 -.154E+03   0.172E+02 -.104E+02 0.256E+02   -.808E-04 0.108E-03 0.139E-03
   -.866E+02 0.258E+01 -.126E+03   0.103E+03 -.136E+02 0.152E+03   -.159E+02 0.110E+02 -.267E+02   0.105E-03 -.672E-04 -.431E-03
   -.152E+03 -.111E+02 -.744E+02   0.171E+03 0.141E+01 0.102E+03   -.180E+02 0.968E+01 -.278E+02   -.109E-03 0.105E-03 0.840E-04
   -.876E+02 -.174E+01 -.896E+02   0.104E+03 -.877E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   0.176E-03 -.809E-05 0.126E-03
   -.507E+02 0.790E+02 0.107E+03   0.512E+02 -.989E+02 -.134E+03   -.531E+00 0.199E+02 0.267E+02   0.490E-04 -.607E-04 0.311E-03
   -.579E+02 0.791E+02 0.709E+02   0.598E+02 -.994E+02 -.983E+02   -.191E+01 0.203E+02 0.274E+02   0.660E-04 0.613E-05 -.625E-03
   -.790E+02 0.106E+03 0.128E+03   0.786E+02 -.126E+03 -.154E+03   0.390E+00 0.200E+02 0.256E+02   -.517E-04 -.124E-03 0.138E-03
   0.411E+02 -.763E+02 -.126E+03   -.395E+02 0.956E+02 0.152E+03   -.161E+01 -.193E+02 -.267E+02   0.395E-05 0.123E-03 -.432E-03
   0.858E+02 -.127E+03 -.744E+02   -.865E+02 0.147E+03 0.102E+03   0.633E+00 -.205E+02 -.278E+02   -.354E-04 -.146E-03 0.847E-04
   0.453E+02 -.750E+02 -.896E+02   -.445E+02 0.946E+02 0.117E+03   -.825E+00 -.196E+02 -.276E+02   -.805E-04 0.156E-03 0.127E-03
   -.431E+02 -.834E+02 0.107E+03   0.600E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   0.303E-04 0.715E-04 0.312E-03
   -.396E+02 -.897E+02 0.709E+02   0.562E+02 0.102E+03 -.983E+02   -.166E+02 -.118E+02 0.274E+02   -.391E-04 0.541E-04 -.623E-03
   -.519E+02 -.121E+03 0.128E+03   0.694E+02 0.131E+03 -.154E+03   -.176E+02 -.968E+01 0.256E+02   0.134E-03 0.159E-04 0.139E-03
   0.455E+02 0.737E+02 -.126E+03   -.630E+02 -.820E+02 0.152E+03   0.175E+02 0.825E+01 -.267E+02   -.107E-03 -.572E-04 -.434E-03
   0.666E+02 0.138E+03 -.744E+02   -.840E+02 -.148E+03 0.102E+03   0.174E+02 0.108E+02 -.278E+02   0.144E-03 0.415E-04 0.850E-04
   0.423E+02 0.768E+02 -.896E+02   -.597E+02 -.858E+02 0.117E+03   0.174E+02 0.909E+01 -.276E+02   -.957E-04 -.149E-03 0.127E-03
   -.938E+02 -.581E+01 0.895E+02   0.112E+03 -.342E+01 -.117E+03   -.178E+02 0.923E+01 0.271E+02   0.324E-04 -.821E-04 0.172E-03
   -.147E+03 -.106E+02 0.646E+02   0.166E+03 0.166E+01 -.920E+02   -.186E+02 0.892E+01 0.274E+02   -.665E-04 0.101E-03 -.350E-03
   -.921E+02 -.108E+01 0.129E+03   0.109E+03 -.865E+01 -.155E+03   -.171E+02 0.973E+01 0.264E+02   0.218E-03 0.240E-04 0.370E-03
   0.876E+02 0.280E+00 -.108E+03   -.104E+03 0.104E+02 0.135E+03   0.163E+02 -.107E+02 -.272E+02   -.122E-03 -.541E-05 0.156E-03
   0.116E+03 0.902E+01 -.129E+03   -.132E+03 0.237E+01 0.155E+03   0.161E+02 -.114E+02 -.262E+02   -.285E-04 0.165E-03 -.249E-03
   0.921E+02 0.752E+01 -.683E+02   -.109E+03 0.229E+01 0.963E+02   0.173E+02 -.981E+01 -.280E+02   -.195E-03 -.131E-03 0.466E-03
   0.519E+02 -.784E+02 0.895E+02   -.529E+02 0.984E+02 -.117E+03   0.914E+00 -.200E+02 0.271E+02   0.543E-04 0.701E-04 0.171E-03
   0.827E+02 -.122E+03 0.646E+02   -.843E+02 0.143E+03 -.920E+02   0.157E+01 -.206E+02 0.274E+02   -.544E-04 -.107E-03 -.351E-03
   0.470E+02 -.792E+02 0.129E+03   -.471E+02 0.989E+02 -.155E+03   0.133E+00 -.197E+02 0.264E+02   -.129E-03 0.177E-03 0.371E-03
   -.440E+02 0.757E+02 -.108E+03   0.429E+02 -.952E+02 0.135E+03   0.112E+01 0.195E+02 -.272E+02   0.688E-04 -.103E-03 0.154E-03
   -.657E+02 0.957E+02 -.129E+03   0.638E+02 -.115E+03 0.155E+03   0.184E+01 0.196E+02 -.262E+02   -.129E-03 -.107E-03 -.248E-03
   -.526E+02 0.760E+02 -.683E+02   0.527E+02 -.959E+02 0.963E+02   -.164E+00 0.199E+02 -.280E+02   0.211E-03 -.103E-03 0.467E-03
   0.419E+02 0.842E+02 0.895E+02   -.588E+02 -.950E+02 -.117E+03   0.169E+02 0.108E+02 0.271E+02   -.864E-04 0.120E-04 0.172E-03
   0.644E+02 0.133E+03 0.646E+02   -.814E+02 -.144E+03 -.920E+02   0.170E+02 0.116E+02 0.274E+02   0.122E-03 0.611E-05 -.351E-03
   0.451E+02 0.803E+02 0.129E+03   -.621E+02 -.903E+02 -.155E+03   0.170E+02 0.996E+01 0.264E+02   -.886E-04 -.200E-03 0.370E-03
   -.435E+02 -.760E+02 -.108E+03   0.610E+02 0.847E+02 0.135E+03   -.174E+02 -.876E+01 -.272E+02   0.552E-04 0.110E-03 0.154E-03
   -.501E+02 -.105E+03 -.129E+03   0.679E+02 0.113E+03 0.155E+03   -.179E+02 -.821E+01 -.262E+02   0.156E-03 -.586E-04 -.249E-03
   -.395E+02 -.835E+02 -.683E+02   0.567E+02 0.936E+02 0.963E+02   -.172E+02 -.101E+02 -.280E+02   -.155E-04 0.234E-03 0.466E-03
   -.633E+02 -.240E+02 0.399E+00   0.891E+02 0.432E+02 -.348E+00   -.258E+02 -.192E+02 -.519E-01   0.221E-05 -.637E-04 0.252E-03
   -.664E+02 -.217E+02 -.349E+02   0.921E+02 0.408E+02 0.349E+02   -.258E+02 -.192E+02 -.766E-01   -.265E-03 -.142E-03 -.776E-03
   -.675E+02 -.180E+02 0.359E+02   0.934E+02 0.370E+02 -.359E+02   -.259E+02 -.189E+02 -.221E-01   -.220E-03 -.178E-03 0.586E-03
   0.639E+02 0.237E+02 -.175E+02   -.896E+02 -.427E+02 0.175E+02   0.258E+02 0.191E+02 0.291E-01   0.100E-03 0.179E-03 -.229E-03
   0.544E+02 0.176E+02 -.200E+01   -.782E+02 -.394E+02 0.204E+01   0.239E+02 0.218E+02 -.349E-01   -.229E-03 -.287E-03 -.901E-04
   0.632E+02 0.231E+02 0.181E+02   -.889E+02 -.422E+02 -.179E+02   0.257E+02 0.191E+02 -.272E+00   0.566E-04 0.221E-03 0.265E-03
   0.524E+02 -.429E+02 0.399E+00   -.819E+02 0.556E+02 -.349E+00   0.295E+02 -.127E+02 -.518E-01   0.537E-04 0.325E-04 0.253E-03
   0.519E+02 -.466E+02 -.348E+02   -.814E+02 0.594E+02 0.349E+02   0.295E+02 -.127E+02 -.766E-01   0.256E-03 -.160E-03 -.775E-03
   0.494E+02 -.495E+02 0.359E+02   -.787E+02 0.624E+02 -.359E+02   0.294E+02 -.130E+02 -.222E-01   0.264E-03 -.104E-03 0.586E-03
   -.524E+02 0.435E+02 -.175E+02   0.818E+02 -.562E+02 0.175E+02   -.294E+02 0.128E+02 0.292E-01   -.206E-03 -.298E-05 -.229E-03
   -.425E+02 0.383E+02 -.200E+01   0.732E+02 -.481E+02 0.204E+01   -.308E+02 0.980E+01 -.348E-01   0.363E-03 -.543E-04 -.915E-04
   -.516E+02 0.432E+02 0.181E+02   0.810E+02 -.559E+02 -.179E+02   -.294E+02 0.127E+02 -.272E+00   -.220E-03 -.631E-04 0.265E-03
   0.109E+02 0.669E+02 0.399E+00   -.718E+01 -.987E+02 -.348E+00   -.373E+01 0.319E+02 -.518E-01   -.564E-04 0.307E-04 0.252E-03
   0.144E+02 0.683E+02 -.349E+02   -.107E+02 -.100E+03 0.349E+02   -.372E+01 0.319E+02 -.766E-01   0.769E-05 0.303E-03 -.775E-03
   0.181E+02 0.675E+02 0.359E+02   -.147E+02 -.994E+02 -.359E+02   -.345E+01 0.319E+02 -.221E-01   -.439E-04 0.280E-03 0.586E-03
   -.114E+02 -.672E+02 -.175E+02   0.779E+01 0.990E+02 0.175E+02   0.362E+01 -.318E+02 0.292E-01   0.104E-03 -.177E-03 -.229E-03
   -.119E+02 -.559E+02 -.200E+01   0.500E+01 0.875E+02 0.204E+01   0.691E+01 -.316E+02 -.348E-01   -.134E-03 0.341E-03 -.899E-04
   -.116E+02 -.662E+02 0.181E+02   0.792E+01 0.980E+02 -.179E+02   0.367E+01 -.318E+02 -.272E+00   0.164E-03 -.158E-03 0.265E-03
   -.860E+02 0.136E+02 0.295E+01   0.114E+03 0.118E+01 -.364E+01   -.285E+02 -.148E+02 0.686E+00   -.715E-04 0.914E-04 0.224E-03
   -.880E+02 0.174E+02 -.240E+02   0.116E+03 -.241E+01 0.222E+02   -.284E+02 -.150E+02 0.173E+01   -.996E-04 -.836E-04 -.740E-03
   -.902E+02 0.203E+02 0.302E+02   0.119E+03 -.544E+01 -.299E+02   -.287E+02 -.149E+02 -.278E+00   -.253E-03 -.209E-03 0.504E-03
   0.861E+02 -.128E+02 -.154E+02   -.115E+03 -.203E+01 0.145E+02   0.286E+02 0.148E+02 0.956E+00   -.617E-04 -.170E-03 -.182E-03
   0.698E+02 0.826E+01 -.129E+01   -.957E+02 -.245E+02 0.936E+00   0.259E+02 0.162E+02 0.360E+00   -.209E-04 0.227E-03 -.529E-04
   0.854E+02 -.121E+02 0.224E+02   -.114E+03 -.277E+01 -.228E+02   0.285E+02 0.148E+02 0.450E+00   -.280E-04 -.130E-03 0.246E-03
   0.312E+02 -.813E+02 0.295E+01   -.583E+02 0.986E+02 -.364E+01   0.270E+02 -.173E+02 0.686E+00   -.450E-04 -.106E-03 0.224E-03
   0.290E+02 -.849E+02 -.240E+02   -.562E+02 0.102E+03 0.222E+02   0.272E+02 -.171E+02 0.173E+01   0.119E-03 -.431E-04 -.742E-03
   0.275E+02 -.883E+02 0.302E+02   -.548E+02 0.106E+03 -.299E+02   0.273E+02 -.174E+02 -.278E+00   0.309E-03 -.116E-03 0.504E-03
   -.320E+02 0.809E+02 -.154E+02   0.591E+02 -.983E+02 0.145E+02   -.271E+02 0.173E+02 0.956E+00   0.178E-03 0.319E-04 -.182E-03
   -.421E+02 0.563E+02 -.129E+01   0.691E+02 -.707E+02 0.937E+00   -.270E+02 0.143E+02 0.360E+00   -.185E-03 -.132E-03 -.512E-04
   -.323E+02 0.800E+02 0.224E+02   0.593E+02 -.973E+02 -.228E+02   -.271E+02 0.172E+02 0.450E+00   0.126E-03 0.405E-04 0.246E-03
   0.548E+02 0.677E+02 0.295E+01   -.562E+02 -.997E+02 -.364E+01   0.143E+01 0.320E+02 0.686E+00   0.115E-03 0.139E-04 0.224E-03
   0.591E+02 0.676E+02 -.240E+02   -.603E+02 -.997E+02 0.222E+02   0.125E+01 0.321E+02 0.173E+01   -.237E-04 0.125E-03 -.740E-03
   0.627E+02 0.680E+02 0.302E+02   -.642E+02 -.100E+03 -.299E+02   0.143E+01 0.323E+02 -.278E+00   -.549E-04 0.323E-03 0.505E-03
   -.541E+02 -.682E+02 -.154E+02   0.556E+02 0.100E+03 0.145E+02   -.146E+01 -.321E+02 0.956E+00   -.116E-03 0.137E-03 -.182E-03
   -.278E+02 -.646E+02 -.129E+01   0.266E+02 0.952E+02 0.937E+00   0.112E+01 -.305E+02 0.360E+00   0.207E-03 -.951E-04 -.522E-04
   -.532E+02 -.680E+02 0.224E+02   0.545E+02 0.100E+03 -.228E+02   -.138E+01 -.321E+02 0.450E+00   -.995E-04 0.892E-04 0.247E-03
   -.128E-03 -.506E-03 0.293E+02   0.785E-04 0.521E-03 -.622E+02   0.481E-04 -.131E-04 0.329E+02   0.698E-06 0.442E-06 0.163E-03
   0.444E-03 -.653E-03 0.106E+03   -.512E-03 0.642E-03 -.139E+03   0.675E-04 0.124E-04 0.325E+02   -.118E-05 0.113E-05 0.764E-03
   0.243E-03 0.438E-03 0.778E+01   -.201E-03 -.472E-03 -.407E+02   -.407E-04 0.342E-04 0.329E+02   -.296E-06 -.435E-06 -.146E-03
   -.590E-04 -.835E-03 -.442E+02   -.240E-04 0.860E-03 0.108E+02   0.861E-04 -.255E-04 0.334E+02   -.736E-08 -.369E-06 -.559E-03
   0.233E-03 0.495E-04 0.485E+02   -.208E-03 -.217E-04 -.812E+02   -.254E-04 -.289E-04 0.328E+02   0.170E-06 0.405E-06 0.588E-04
   0.108E+03 0.482E+02 0.476E+01   -.106E+03 -.490E+02 -.469E+01   -.196E+01 0.765E+00 -.720E-01   -.149E-03 -.218E-03 0.321E-03
   0.117E+03 0.584E+02 -.819E+02   -.115E+03 -.592E+02 0.812E+02   -.185E+01 0.785E+00 0.753E+00   -.203E-03 -.482E-03 -.104E-02
   0.127E+03 0.645E+02 0.103E+03   -.125E+03 -.655E+02 -.102E+03   -.178E+01 0.103E+01 -.100E+01   -.434E-03 -.642E-03 0.783E-03
   -.108E+03 -.477E+02 -.334E+02   0.106E+03 0.485E+02 0.330E+02   0.200E+01 -.767E+00 0.367E+00   -.554E-04 -.103E-03 -.305E-03
   -.145E+03 -.184E+03 -.101E+02   0.142E+03 0.182E+03 0.101E+02   0.302E+01 0.229E+01 -.233E-01   0.194E-03 -.493E-03 -.220E-03
   -.107E+03 -.472E+02 0.424E+02   0.105E+03 0.479E+02 -.419E+02   0.202E+01 -.757E+00 -.489E+00   0.315E-04 0.174E-03 0.268E-03
   -.956E+02 0.691E+02 0.476E+01   0.953E+02 -.670E+02 -.469E+01   0.316E+00 -.208E+01 -.720E-01   0.264E-03 -.208E-04 0.320E-03
   -.109E+03 0.717E+02 -.819E+02   0.109E+03 -.697E+02 0.812E+02   0.247E+00 -.200E+01 0.753E+00   0.522E-03 0.612E-04 -.104E-02
   -.119E+03 0.776E+02 0.103E+03   0.119E+03 -.755E+02 -.102E+03   0.181E-02 -.206E+01 -.100E+01   0.776E-03 -.508E-04 0.784E-03
   0.953E+02 -.696E+02 -.334E+02   -.949E+02 0.675E+02 0.330E+02   -.338E+00 0.212E+01 0.367E+00   0.118E-03 0.437E-05 -.309E-03
   0.232E+03 -.337E+02 -.101E+02   -.229E+03 0.323E+02 0.101E+02   -.350E+01 0.147E+01 -.233E-01   0.330E-03 0.416E-03 -.220E-03
   0.945E+02 -.694E+02 0.424E+02   -.942E+02 0.673E+02 -.419E+02   -.353E+00 0.213E+01 -.489E+00   -.166E-03 -.601E-04 0.268E-03
   -.121E+02 -.117E+03 0.476E+01   0.104E+02 0.116E+03 -.469E+01   0.164E+01 0.131E+01 -.720E-01   -.113E-03 0.238E-03 0.319E-03
   -.763E+01 -.130E+03 -.819E+02   0.603E+01 0.129E+03 0.812E+02   0.161E+01 0.121E+01 0.753E+00   -.317E-03 0.420E-03 -.104E-02
   -.757E+01 -.142E+03 0.103E+03   0.579E+01 0.141E+03 -.102E+03   0.178E+01 0.103E+01 -.100E+01   -.341E-03 0.698E-03 0.784E-03
   0.127E+02 0.117E+03 -.334E+02   -.110E+02 -.116E+03 0.330E+02   -.167E+01 -.135E+01 0.367E+00   -.614E-04 0.994E-04 -.305E-03
   -.868E+02 0.218E+03 -.101E+02   0.863E+02 -.214E+03 0.101E+02   0.475E+00 -.377E+01 -.233E-01   -.523E-03 0.754E-04 -.216E-03
   0.129E+02 0.117E+03 0.424E+02   -.112E+02 -.115E+03 -.419E+02   -.167E+01 -.137E+01 -.489E+00   0.134E-03 -.113E-03 0.267E-03
   -.504E-03 0.101E-02 -.111E+03   0.485E-03 -.997E-03 0.110E+03   0.200E-04 -.186E-04 0.498E+00   0.124E-05 0.594E-06 -.188E-02
   -.298E-03 -.332E-05 0.117E+02   0.297E-03 -.818E-05 -.103E+02   0.332E-07 0.124E-04 -.133E+01   0.888E-06 0.142E-05 -.465E-05
   0.141E-02 0.420E-03 -.318E+02   -.138E-02 -.431E-03 0.322E+02   -.368E-04 0.711E-05 -.368E+00   -.670E-06 -.392E-06 0.324E-03
   -.628E-03 0.167E-03 0.176E+00   0.602E-03 -.148E-03 -.975E+00   0.260E-04 -.223E-04 0.803E+00   -.203E-05 0.115E-05 -.104E-02
   0.863E-03 0.990E-04 0.105E+03   -.848E-03 -.106E-03 -.104E+03   -.115E-04 0.105E-04 -.117E+01   -.651E-06 -.905E-06 -.664E-03
   -.153E-02 0.445E-03 0.728E+02   0.151E-02 -.426E-03 -.727E+02   0.221E-04 -.215E-04 -.146E+00   -.743E-06 0.910E-06 0.413E-03
   -.862E-03 -.881E-03 -.745E+02   0.850E-03 0.860E-03 0.743E+02   0.175E-04 0.210E-04 0.199E+00   -.269E-05 0.583E-06 0.593E-04
   0.953E-03 0.936E-03 -.108E+03   -.927E-03 -.936E-03 0.107E+03   -.231E-04 -.184E-05 0.105E+01   -.224E-05 -.582E-06 -.485E-04
   -.818E-03 0.129E-02 0.225E+01   0.794E-03 -.125E-02 -.140E+01   0.230E-04 -.414E-04 -.849E+00   -.340E-06 -.547E-06 0.117E-02
   0.168E-02 0.353E-03 0.314E+02   -.165E-02 -.371E-03 -.318E+02   -.280E-04 0.151E-04 0.421E+00   0.436E-07 -.240E-06 0.489E-03
   0.178E-03 -.406E-03 -.148E+02   -.156E-03 0.379E-03 0.136E+02   -.189E-04 0.144E-04 0.124E+01   0.881E-06 0.126E-05 0.303E-04
   0.344E-03 0.724E-03 0.112E+03   -.341E-03 -.725E-03 -.112E+03   -.359E-05 -.951E-06 -.490E+00   -.115E-05 -.156E-06 0.132E-02
   0.960E+01 0.417E+02 0.130E+01   -.106E+02 -.409E+02 -.116E+01   0.102E+01 -.742E+00 -.145E+00   -.183E-03 0.256E-04 0.419E-03
   0.150E+02 0.453E+02 -.254E+02   -.159E+02 -.446E+02 0.252E+02   0.958E+00 -.753E+00 0.195E+00   -.455E-03 0.276E-03 -.454E-03
   0.161E+02 0.475E+02 0.286E+02   -.171E+02 -.467E+02 -.280E+02   0.923E+00 -.825E+00 -.549E+00   -.849E-03 0.547E-04 0.247E-03
   -.931E+01 -.415E+02 -.143E+02   0.103E+02 0.407E+02 0.141E+02   -.998E+00 0.798E+00 0.135E+00   -.463E-04 -.380E-03 0.588E-04
   -.389E+02 -.296E+02 -.198E+01   0.411E+02 0.290E+02 0.215E+01   -.217E+01 0.604E+00 -.170E+00   -.262E-03 0.415E-03 -.262E-03
   -.961E+01 -.412E+02 0.178E+02   0.106E+02 0.404E+02 -.175E+02   -.103E+01 0.822E+00 -.364E+00   0.135E-03 -.228E-03 0.251E-03
   -.409E+02 -.125E+02 0.130E+01   0.408E+02 0.113E+02 -.116E+01   0.132E+00 0.126E+01 -.145E+00   0.701E-04 -.169E-03 0.415E-03
   -.467E+02 -.972E+01 -.254E+02   0.466E+02 0.852E+01 0.252E+02   0.173E+00 0.121E+01 0.195E+00   -.119E-04 -.532E-03 -.457E-03
   -.492E+02 -.978E+01 0.286E+02   0.490E+02 0.858E+01 -.280E+02   0.253E+00 0.121E+01 -.549E+00   0.379E-03 -.765E-03 0.248E-03
   0.406E+02 0.127E+02 -.143E+02   -.404E+02 -.114E+02 0.141E+02   -.192E+00 -.126E+01 0.135E+00   0.350E-03 0.148E-03 0.585E-04
   0.451E+02 -.189E+02 -.198E+01   -.457E+02 0.211E+02 0.215E+01   0.561E+00 -.218E+01 -.170E+00   -.229E-03 -.434E-03 -.262E-03
   0.405E+02 0.123E+02 0.178E+02   -.403E+02 -.110E+02 -.175E+02   -.197E+00 -.130E+01 -.364E+00   0.131E-03 0.232E-03 0.252E-03
   0.313E+02 -.292E+02 0.130E+01   -.301E+02 0.297E+02 -.116E+01   -.115E+01 -.513E+00 -.145E+00   0.113E-03 0.144E-03 0.415E-03
   0.318E+02 -.356E+02 -.254E+02   -.307E+02 0.361E+02 0.252E+02   -.113E+01 -.453E+00 0.195E+00   0.466E-03 0.255E-03 -.455E-03
   0.331E+02 -.377E+02 0.286E+02   -.319E+02 0.381E+02 -.280E+02   -.118E+01 -.387E+00 -.549E+00   0.473E-03 0.707E-03 0.248E-03
   -.313E+02 0.288E+02 -.143E+02   0.301E+02 -.293E+02 0.141E+02   0.119E+01 0.465E+00 0.135E+00   -.301E-03 0.230E-03 0.582E-04
   -.615E+01 0.485E+02 -.198E+01   0.454E+01 -.501E+02 0.215E+01   0.161E+01 0.157E+01 -.170E+00   0.490E-03 0.189E-04 -.263E-03
   -.309E+02 0.289E+02 0.178E+02   0.297E+02 -.294E+02 -.175E+02   0.123E+01 0.479E+00 -.364E+00   -.266E-03 -.238E-05 0.251E-03
   0.453E-04 0.170E-04 -.788E+02   -.601E-04 -.193E-04 0.867E+02   0.137E-04 0.157E-05 -.787E+01   -.105E-06 -.735E-07 -.564E-04
   -.723E-04 -.131E-03 -.956E+02   0.941E-04 0.133E-03 0.103E+03   -.225E-04 -.329E-07 -.787E+01   0.690E-07 -.195E-07 -.336E-03
   0.412E-04 0.957E-04 -.733E+02   -.498E-04 -.106E-03 0.811E+02   0.890E-05 0.115E-04 -.785E+01   0.545E-07 0.112E-07 0.232E-03
   -.349E-04 -.923E-04 -.763E+02   0.513E-04 0.951E-04 0.842E+02   -.157E-04 -.400E-05 -.786E+01   0.172E-06 0.661E-07 0.343E-04
   -.513E-04 -.840E-04 -.653E+02   0.666E-04 0.831E-04 0.732E+02   -.178E-04 0.945E-06 -.786E+01   -.116E-06 0.129E-06 -.716E-04
 -----------------------------------------------------------------------------------------------
   -.248E-03 0.259E-03 -.123E+03   -.627E-13 -.483E-12 -.156E-12   0.251E-03 -.214E-03 0.123E+03   0.370E-05 -.624E-05 0.974E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84143      0.68357      0.42274         0.000096      0.000369      0.001180
      2.82432      0.65107      7.35624        -0.000299      0.001141      0.001636
      2.91706      0.71481     14.23116         0.008794      0.001217      0.012293
      1.86233      7.53187      6.38094        -0.001999      0.001299     -0.003039
      2.10448      7.59796     13.26865         0.007091      0.005642      0.003779
      1.88294      7.55031     20.20001         0.000451      0.003201     -0.004388
      7.53947      2.11896      0.42274        -0.000363     -0.000120      0.001153
      7.57616      2.12039      7.35624        -0.000845     -0.000838      0.001612
      7.47457      2.16885     14.23116        -0.005452      0.007003      0.012293
     -2.67788      6.11930      6.38094        -0.000125     -0.002383     -0.003038
     -2.85620      6.29597     13.26864        -0.008437      0.003329      0.003793
     -2.70417      6.12793     20.20001        -0.003003     -0.001181     -0.004342
      3.94735      5.46988      0.42274         0.000272     -0.000265      0.001168
      3.92776      5.50096      7.35624         0.001149     -0.000306      0.001623
      3.93659      5.38875     14.23116        -0.003334     -0.008218      0.012292
      0.81555      2.89364      6.38094         0.002122      0.001075     -0.003028
      0.75171      2.65089     13.26864         0.001332     -0.008983      0.003805
      0.82122      2.86657     20.20001         0.002549     -0.001997     -0.004369
      1.94677      7.59504      3.88102        -0.000034      0.002467     -0.000747
      2.13432      7.62413     10.80535        -0.001436      0.000316     -0.009770
      1.92998      7.58038     17.69793        -0.003131     -0.000138      0.000747
      2.90522      0.72681      2.92454        -0.001139      0.001015     -0.002251
      2.97334      0.75126      9.85839         0.008509      0.002575     -0.005571
      2.90433      0.69435     16.73630         0.007564      0.003580     -0.002778
     -2.77482      6.16085      3.88102        -0.002121     -0.001281     -0.000723
     -2.89378      6.30872     10.80535         0.000442     -0.001380     -0.009805
     -2.75372      6.15364     17.69793         0.001683     -0.002655      0.000773
      7.47011      2.15259      2.92454        -0.000314     -0.001496     -0.002256
      7.41488      2.19936      9.85839        -0.006500      0.006059     -0.005519
      7.49867      2.16805     16.73629        -0.006878      0.004765     -0.002779
      0.82804      2.78893      3.88102         0.002146     -0.001213     -0.000762
      0.75946      2.61198     10.80535         0.000986      0.001068     -0.009780
      0.82373      2.81081     17.69793         0.001441      0.002778      0.000731
      3.95290      5.39301      2.92454         0.001449      0.000474     -0.002255
      3.94002      5.32179      9.85839        -0.001992     -0.008649     -0.005495
      3.92524      5.41001     16.73630        -0.000684     -0.008340     -0.002772
     -0.84686      4.02801      1.67077        -0.001066      0.000323     -0.000896
     -0.85695      4.04732      8.61457        -0.002744     -0.005578     -0.000459
     -0.86027      4.05351     15.46235        -0.006328     -0.009027      0.000135
      5.61969      4.25148      5.13413        -0.003607      0.000788      0.000206
      5.58019      4.31003     12.03943         0.000727     -0.008451     -0.001200
      5.62018      4.24978     18.94498        -0.003076     -0.000869     -0.002552
      1.71115      5.52499      1.67077         0.000270     -0.001099     -0.000903
      1.69947      5.50660      8.61458         0.006205      0.000421     -0.000451
      1.69578      5.50065     15.46235         0.010995     -0.000972      0.000134
      3.06043      2.74106      5.13413         0.001088     -0.003507      0.000206
      3.02946      2.67757     12.03943         0.006934      0.004851     -0.001195
      3.06165      2.74234     18.94498         0.002276     -0.002223     -0.002563
     -0.86429      6.99181      1.67077         0.000809      0.000793     -0.000897
     -0.84252      6.99089      8.61458        -0.003472      0.005206     -0.000458
     -0.83551      6.99067     15.46235        -0.004647      0.010022      0.000134
      5.64812      1.27987      5.13413         0.002492      0.002688      0.000204
      5.71858      1.28481     12.03943        -0.007675      0.003536     -0.001206
      5.64641      1.28030     18.94498         0.000785      0.003061     -0.002563
      5.02740      1.03006      1.62933        -0.003770     -0.001398     -0.000025
      5.04639      1.02901      8.50759        -0.005168     -0.004240     -0.002245
      5.06091      1.02822     15.48525        -0.010225     -0.006033     -0.002035
     -0.25059      7.24430      5.07626         0.003731      0.003378     -0.000800
     -0.06440      7.22441     12.01614        -0.009165     -0.004836      0.006172
     -0.24791      7.24244     18.91297         0.003543      0.002469      0.001142
      6.14640      3.83882      1.62932         0.003095     -0.002572     -0.000026
      6.13781      3.85579      8.50758         0.006239     -0.002341     -0.002242
      6.13122      3.86877     15.48525         0.010359     -0.005850     -0.002030
     -1.37238      4.43325      5.07625        -0.004817      0.001557     -0.000798
     -1.44824      4.60444     12.01614         0.008705     -0.005484      0.006176
     -1.37211      4.43649     18.91297        -0.003934      0.001845      0.001155
      3.15445      3.40352      1.62933         0.000671      0.003948     -0.000032
      3.14405      3.38760      8.50758        -0.001092      0.006580     -0.002240
      3.13609      3.37542     15.48525        -0.000117      0.011871     -0.002039
      1.62295      4.86728      5.07625         0.001057     -0.004943     -0.000797
      1.51264      4.71598     12.01614         0.000404      0.010288      0.006185
      1.62001      4.86589     18.91297         0.000362     -0.004273      0.001138
      0.00000     -0.00000      1.89627        -0.000001      0.000002     -0.002457
     -4.77608      8.27241     15.82835        -0.000002      0.000002     -0.001174
     -0.00000      0.00000      5.36953         0.000001     -0.000000     -0.010181
      0.00000     -0.00000      8.76370         0.000003     -0.000002     -0.000765
     -0.00000      0.00000     19.15647        -0.000000     -0.000001      0.001624
      1.19604      2.07025      1.65121         0.001072      0.001463      0.000148
      1.19244      2.05807      8.50721        -0.002562     -0.003454      0.005513
      1.19313      2.02432     15.53207        -0.000370     -0.000967     -0.003088
      3.58185      6.20137      5.08742        -0.001114      0.000817      0.001317
      3.48189      5.90629     12.03679         0.000294     -0.001562      0.000074
      3.57637      6.19672     18.95235        -0.001536      0.000603     -0.000971
      7.16125      0.00068      1.65121        -0.001802      0.000197      0.000156
      7.17360      0.00364      8.50721         0.004272     -0.000490      0.005516
      7.20248      0.02112     15.53207         0.001020      0.000163     -0.003095
      2.39068      0.00129      5.08742        -0.000155     -0.001377      0.001310
      2.69621      0.06226     12.03679         0.001208      0.001036      0.000076
      2.39745     -0.00113     18.95235         0.000241     -0.001625     -0.000972
     -3.58121      6.20148      1.65121         0.000726     -0.001662      0.000159
     -3.58995      6.21069      8.50721        -0.001715      0.003943      0.005514
     -3.61953      6.22697     15.53207        -0.000652      0.000800     -0.003088
     -1.19646      2.06975      5.08742         0.001262      0.000552      0.001319
     -1.40203      2.30387     12.03679        -0.001506      0.000520      0.000069
     -1.19775      2.07682     18.95235         0.001292      0.001031     -0.000972
     -0.00000      5.51494      6.81472         0.000002     -0.000004      0.004028
      0.00000      5.51494     13.80604         0.000000      0.000002     -0.005131
     -0.00000      5.51494     20.68005         0.000001     -0.000004     -0.002370
      4.77608      2.75746      6.78428        -0.000002     -0.000002      0.002890
      4.77608      2.75747     13.79967         0.000003      0.000002     -0.003853
      4.77608      2.75747     20.66023        -0.000001     -0.000003     -0.006807
      4.77608      2.75747      3.37578         0.000002      0.000000      0.005366
      4.77608      2.75747     10.24279         0.000000     -0.000003      0.000462
      4.77608      2.75747     17.25687        -0.000001      0.000001     -0.003925
      0.00000      5.51494      3.35497        -0.000002     -0.000003      0.002097
      0.00000      5.51494     10.25188         0.000004     -0.000011      0.007834
     -0.00000      5.51494     17.22027        -0.000002     -0.000003     -0.000721
      3.67332      0.25066      1.66197         0.002660      0.000256     -0.001130
      3.69437      0.24919      8.57290         0.006964      0.003122     -0.001145
      3.70744      0.24980     15.49176         0.006435      0.003328      0.002101
      1.10485      8.01977      5.11293        -0.003154     -0.003734      0.002685
      1.27844      8.04033     12.03265         0.001482     -0.001535      0.002094
      1.10665      8.02043     18.94293        -0.001253     -0.002529      0.002514
      7.49842      3.05586      1.66197        -0.001577      0.002183     -0.001094
      7.48917      3.07482      8.57290        -0.006180      0.004461     -0.001171
      7.48210      3.08585     15.49176        -0.006148      0.003913      0.002101
     -2.72168      5.21935      5.11293         0.004874     -0.000830      0.002662
     -2.82627      5.35941     12.03266         0.000731      0.002019      0.002107
     -2.72315      5.22058     18.94293         0.002878      0.000168      0.002419
      3.15649      4.96589      1.66197        -0.001092     -0.002417     -0.001095
      3.14470      4.94840      8.57290        -0.000772     -0.007586     -0.001218
      3.13869      4.93677     15.49176        -0.000330     -0.007241      0.002106
      1.61682      3.30569      5.11293        -0.001655      0.004638      0.002693
      1.54783      3.14509     12.03266        -0.002096     -0.000377      0.002061
      1.61650      3.30381     18.94293        -0.001578      0.002342      0.002512
     -0.00000      0.00000      6.34731        -0.000001     -0.000001      0.004220
      0.00000     -0.00000      9.73897        -0.000001      0.000001      0.013248
     -0.00000     -0.00000     20.13547         0.000000      0.000001     -0.002428
     -4.77607      8.27241      2.87457         0.000001     -0.000001      0.001428
     -4.77607      8.27241     16.80811        -0.000003     -0.000000      0.000686
 -----------------------------------------------------------------------------------
    total drift:                                0.000007      0.000039      0.022508


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85168136 eV

  energy  without entropy=     -926.85168136  energy(sigma->0) =     -926.85168136
 
 d Force = 0.9399077E-04[ 0.742E-06, 0.187E-03]  d Energy = 0.1012609E-03-0.727E-05
 d Force =-0.8484610E+00[-0.851E+00,-0.846E+00]  d Ewald  =-0.8484583E+00-0.271E-05


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60881.78 KBytes
  max/ min on nodes  :       5699.68       4749.14

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.84: real time    9.89


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.60: real time    1.60

 eigenvalue-minimisations  :  4122
 total energy-change (2. order) : 0.2698842E-04  (-0.6154068E-02)
 number of electron     856.0000010 magnetization 
 augmentation part      122.1711572 magnetization 

 Broyden mixing:
  rms(total) = 0.72355E-02    rms(broyden)= 0.72119E-02
  rms(prec ) = 0.73080E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48542.48222904
  -Hartree energ DENC   =    -17781.25576117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22065160
  PAW double counting   =    101190.02374627  -101184.13060913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.15170616
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85165406 eV

  energy without entropy =     -926.85165406  energy(sigma->0) =     -926.85165406


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




----------------------------------------- Iteration   50(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) :-0.1377997E-03  (-0.1591814E-03)
 number of electron     856.0000010 magnetization 
 augmentation part      122.1709875 magnetization 

 Broyden mixing:
  rms(total) = 0.24270E-02    rms(broyden)= 0.24177E-02
  rms(prec ) = 0.25512E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0319
  1.0319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48542.48222904
  -Hartree energ DENC   =    -17781.31542152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22473343
  PAW double counting   =    101196.94989615  -101191.05654361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.09648083
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85179186 eV

  energy without entropy =     -926.85179186  energy(sigma->0) =     -926.85179186


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




----------------------------------------- Iteration   50(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.26: real time    1.26

 eigenvalue-minimisations  :  4779
 total energy-change (2. order) : 0.1519642E-04  (-0.5041696E-05)
 number of electron     856.0000010 magnetization 
 augmentation part      122.1711239 magnetization 

 Broyden mixing:
  rms(total) = 0.14321E-02    rms(broyden)= 0.14307E-02
  rms(prec ) = 0.15083E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6167
  1.0184  2.2150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48542.48222904
  -Hartree energ DENC   =    -17781.32245371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22461337
  PAW double counting   =    101198.32550822  -101192.43309435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.08837471
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85177666 eV

  energy without entropy =     -926.85177666  energy(sigma->0) =     -926.85177666


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




----------------------------------------- Iteration   50(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.68: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.09: real time    1.09

 eigenvalue-minimisations  :  3838
 total energy-change (2. order) : 0.1701323E-05  (-0.3382706E-05)
 number of electron     856.0000010 magnetization 
 augmentation part      122.1713225 magnetization 

 Broyden mixing:
  rms(total) = 0.46878E-03    rms(broyden)= 0.46797E-03
  rms(prec ) = 0.49237E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4055
  2.1905  1.0129  1.0129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48542.48222904
  -Hartree energ DENC   =    -17781.33430919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22461487
  PAW double counting   =    101200.20652443  -101194.31583025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.07479934
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85177496 eV

  energy without entropy =     -926.85177496  energy(sigma->0) =     -926.85177496


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




----------------------------------------- Iteration   50(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.47: real time    0.47
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.82: real time    0.83

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.8409697E-06  (-0.1732045E-06)
 number of electron     856.0000010 magnetization 
 augmentation part      122.1713225 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48542.48222904
  -Hartree energ DENC   =    -17781.33825458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22494225
  PAW double counting   =    101200.52398078  -101194.63352588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.07094121
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85177412 eV

  energy without entropy =     -926.85177412  energy(sigma->0) =     -926.85177412


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




 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 -71.2798       2 -71.5725       3 -71.6648       4 -71.3902       5 -71.9076
       6 -71.2968       7 -71.2798       8 -71.5725       9 -71.6648      10 -71.3902
      11 -71.9076      12 -71.2968      13 -71.2798      14 -71.5725      15 -71.6648
      16 -71.3902      17 -71.9076      18 -71.2968      19 -71.3433      20 -71.9337
      21 -71.3753      22 -71.2564      23 -71.6641      24 -71.5107      25 -71.3433
      26 -71.9337      27 -71.3753      28 -71.2564      29 -71.6641      30 -71.5107
      31 -71.3433      32 -71.9337      33 -71.3753      34 -71.2564      35 -71.6641
      36 -71.5107      37 -71.4967      38 -71.8453      39 -71.8195      40 -71.5996
      41 -72.1744      42 -71.5754      43 -71.4967      44 -71.8453      45 -71.8195
      46 -71.5996      47 -72.1744      48 -71.5754      49 -71.4967      50 -71.8453
      51 -71.8195      52 -71.5996      53 -72.1744      54 -71.5754      55 -71.4758
      56 -71.8085      57 -71.7734      58 -71.5667      59 -72.2831      60 -71.5448
      61 -71.4758      62 -71.8085      63 -71.7734      64 -71.5667      65 -72.2831
      66 -71.5448      67 -71.4758      68 -71.8085      69 -71.7734      70 -71.5667
      71 -72.2831      72 -71.5448      73 -70.9534      74 -71.1658      75 -71.0502
      76 -71.4064      77 -71.0244      78 -44.3561      79 -44.6779      80 -44.6040
      81 -44.4597      82 -45.3007      83 -44.4256      84 -44.3561      85 -44.6779
      86 -44.6040      87 -44.4597      88 -45.3007      89 -44.4256      90 -44.3561
      91 -44.6779      92 -44.6040      93 -44.4597      94 -45.3007      95 -44.4256
      96 -44.8899      97 -45.1992      98 -44.6938      99 -44.7543     100 -45.1268
     101 -44.6221     102 -44.7229     103 -45.2007     104 -44.8223     105 -44.6122
     106 -45.1410     107 -44.7703     108 -86.3127     109 -86.6522     110 -86.6188
     111 -86.4107     112 -87.0064     113 -86.3841     114 -86.3127     115 -86.6522
     116 -86.6188     117 -86.4107     118 -87.0064     119 -86.3841     120 -86.3127
     121 -86.6522     122 -86.6188     123 -86.4107     124 -87.0064     125 -86.3841
     126 -35.7819     127 -36.2476     128 -35.7359     129 -35.6808     130 -35.8098
 
 
 
 E-fermi :   2.2619     XC(G=0):  -9.9335     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4332      2.00000
      2     -36.4325      2.00000
      3     -36.4325      2.00000
      4     -36.3194      2.00000
      5     -36.3080      2.00000
      6     -36.2663      2.00000
      7     -36.2410      2.00000
      8     -35.9976      2.00000
      9     -35.9369      2.00000
     10     -35.8884      2.00000
     11     -35.8805      2.00000
     12     -35.8316      2.00000
     13     -35.8064      2.00000
     14     -35.8051      2.00000
     15     -35.8034      2.00000
     16     -35.8034      2.00000
     17     -35.7404      2.00000
     18     -35.7334      2.00000
     19     -35.7322      2.00000
     20     -35.7299      2.00000
     21     -35.7299      2.00000
     22     -35.5851      2.00000
     23     -35.5824      2.00000
     24     -35.5824      2.00000
     25     -35.5522      2.00000
     26     -35.5495      2.00000
     27     -35.5495      2.00000
     28     -35.4821      2.00000
     29     -35.4794      2.00000
     30     -35.4794      2.00000
     31     -18.6671      2.00000
     32     -18.6671      2.00000
     33     -18.6521      2.00000
     34     -18.4123      2.00000
     35     -18.3612      2.00000
     36     -18.3612      2.00000
     37     -18.3610      2.00000
     38     -18.2918      2.00000
     39     -18.2918      2.00000
     40     -18.1410      2.00000
     41     -18.1144      2.00000
     42     -18.0861      2.00000
     43     -18.0861      2.00000
     44     -18.0556      2.00000
     45     -18.0556      2.00000
     46     -18.0108      2.00000
     47     -17.9288      2.00000
     48     -17.9288      2.00000
     49     -17.7955      2.00000
     50     -17.7366      2.00000
     51     -17.7279      2.00000
     52     -17.7279      2.00000
     53     -17.5960      2.00000
     54     -17.5702      2.00000
     55     -17.5368      2.00000
     56     -17.5282      2.00000
     57     -17.5282      2.00000
     58     -17.4814      2.00000
     59     -17.4814      2.00000
     60     -17.4291      2.00000
     61     -17.4291      2.00000
     62     -17.3894      2.00000
     63     -17.3894      2.00000
     64     -17.3423      2.00000
     65     -17.2853      2.00000
     66     -17.2851      2.00000
     67     -17.2851      2.00000
     68     -17.2443      2.00000
     69     -17.2443      2.00000
     70     -17.2418      2.00000
     71     -17.2310      2.00000
     72     -17.1965      2.00000
     73     -17.1498      2.00000
     74     -17.1237      2.00000
     75     -17.1155      2.00000
     76     -17.1155      2.00000
     77     -17.0920      2.00000
     78     -17.0891      2.00000
     79     -17.0891      2.00000
     80     -17.0490      2.00000
     81     -17.0490      2.00000
     82     -17.0470      2.00000
     83     -17.0198      2.00000
     84     -17.0198      2.00000
     85     -17.0013      2.00000
     86     -17.0013      2.00000
     87     -16.9912      2.00000
     88     -16.9849      2.00000
     89     -16.9849      2.00000
     90     -16.9532      2.00000
     91     -16.9381      2.00000
     92     -16.9381      2.00000
     93     -16.9315      2.00000
     94     -16.9211      2.00000
     95     -16.9024      2.00000
     96     -16.9024      2.00000
     97     -16.8865      2.00000
     98     -16.8865      2.00000
     99     -16.8730      2.00000
    100     -16.8661      2.00000
    101     -16.8597      2.00000
    102     -16.8597      2.00000
    103     -16.8282      2.00000
    104     -16.8282      2.00000
    105     -16.8108      2.00000
    106     -16.8107      2.00000
    107     -16.8107      2.00000
    108     -16.7905      2.00000
    109     -16.7750      2.00000
    110     -16.7675      2.00000
    111     -16.7675      2.00000
    112     -16.7378      2.00000
    113     -16.7307      2.00000
    114     -16.7307      2.00000
    115     -16.7239      2.00000
    116     -16.7153      2.00000
    117     -16.7153      2.00000
    118     -16.7048      2.00000
    119     -16.7048      2.00000
    120     -16.6808      2.00000
    121     -16.6808      2.00000
    122     -16.6451      2.00000
    123     -16.6451      2.00000
    124     -16.6210      2.00000
    125     -16.6155      2.00000
    126     -16.6044      2.00000
    127     -16.6044      2.00000
    128     -16.5896      2.00000
    129     -16.5896      2.00000
    130     -16.5856      2.00000
    131     -16.5101      2.00000
    132     -16.5101      2.00000
    133     -16.4912      2.00000
    134     -16.4711      2.00000
    135     -16.4711      2.00000
    136     -16.4458      2.00000
    137     -16.3909      2.00000
    138     -16.3909      2.00000
    139     -15.8191      2.00000
    140     -15.8191      2.00000
    141     -15.7976      2.00000
    142     -15.7045      2.00000
    143     -15.7044      2.00000
    144     -15.6794      2.00000
    145     -15.5041      2.00000
    146     -15.5041      2.00000
    147     -15.5017      2.00000
    148     -15.4583      2.00000
    149     -15.4356      2.00000
    150     -15.4356      2.00000
    151     -15.4201      2.00000
    152     -15.4123      2.00000
    153     -15.4123      2.00000
    154     -15.3372      2.00000
    155     -15.3288      2.00000
    156     -15.3288      2.00000
    157     -15.2777      2.00000
    158     -15.2661      2.00000
    159     -15.2661      2.00000
    160     -15.2360      2.00000
    161     -15.2335      2.00000
    162     -15.2335      2.00000
    163     -15.2299      2.00000
    164     -15.2040      2.00000
    165     -15.2040      2.00000
    166     -15.1833      2.00000
    167     -15.1815      2.00000
    168     -15.1815      2.00000
    169     -15.1381      2.00000
    170     -15.1381      2.00000
    171     -15.1178      2.00000
    172     -15.1048      2.00000
    173     -15.1048      2.00000
    174     -15.0780      2.00000
    175     -15.0212      2.00000
    176     -15.0182      2.00000
    177     -15.0181      2.00000
    178     -14.9963      2.00000
    179     -14.9963      2.00000
    180     -14.9889      2.00000
    181     -14.9763      2.00000
    182     -14.9763      2.00000
    183     -14.9745      2.00000
    184     -14.9383      2.00000
    185     -14.9006      2.00000
    186     -14.8967      2.00000
    187     -14.8967      2.00000
    188     -14.8802      2.00000
    189     -14.8802      2.00000
    190     -14.8658      2.00000
    191     -14.8031      2.00000
    192     -14.8031      2.00000
    193     -14.7902      2.00000
    194     -14.7140      2.00000
    195     -14.6216      2.00000
    196     -14.5851      2.00000
    197     -14.5008      2.00000
    198      -5.5973      2.00000
    199      -5.3351      2.00000
    200      -5.3350      2.00000
    201      -5.2098      2.00000
    202      -5.1666      2.00000
    203      -5.0110      2.00000
    204      -5.0110      2.00000
    205      -4.9892      2.00000
    206      -4.9605      2.00000
    207      -4.9605      2.00000
    208      -4.8599      2.00000
    209      -4.7786      2.00000
    210      -4.7786      2.00000
    211      -4.7177      2.00000
    212      -4.7177      2.00000
    213      -4.6888      2.00000
    214      -4.6340      2.00000
    215      -4.6340      2.00000
    216      -3.3970      2.00000
    217      -3.3970      2.00000
    218      -3.3913      2.00000
    219      -3.2817      2.00000
    220      -3.1322      2.00000
    221      -3.1322      2.00000
    222      -3.1279      2.00000
    223      -3.1137      2.00000
    224      -3.1137      2.00000
    225      -3.0826      2.00000
    226      -3.0210      2.00000
    227      -2.9813      2.00000
    228      -2.9813      2.00000
    229      -2.9800      2.00000
    230      -2.9697      2.00000
    231      -2.9697      2.00000
    232      -2.8899      2.00000
    233      -2.8776      2.00000
    234      -2.8776      2.00000
    235      -2.8588      2.00000
    236      -2.8347      2.00000
    237      -2.8347      2.00000
    238      -2.7956      2.00000
    239      -2.7956      2.00000
    240      -2.7765      2.00000
    241      -2.7601      2.00000
    242      -2.7010      2.00000
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    244      -2.6986      2.00000
    245      -2.6871      2.00000
    246      -2.6604      2.00000
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    250      -2.5988      2.00000
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    256      -2.4854      2.00000
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    260      -2.4001      2.00000
    261      -2.3866      2.00000
    262      -2.3866      2.00000
    263      -2.3796      2.00000
    264      -2.3476      2.00000
    265      -2.3346      2.00000
    266      -2.3346      2.00000
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    268      -2.2370      2.00000
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    270      -2.2105      2.00000
    271      -2.2105      2.00000
    272      -2.1395      2.00000
    273      -1.9449      2.00000
    274      -1.6655      2.00000
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    276      -1.3235      2.00000
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    280      -1.0548      2.00000
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    282      -0.9406      2.00000
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    285      -0.8860      2.00000
    286      -0.8670      2.00000
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    288      -0.8166      2.00000
    289      -0.7890      2.00000
    290      -0.7890      2.00000
    291      -0.7758      2.00000
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    293      -0.7312      2.00000
    294      -0.7192      2.00000
    295      -0.6498      2.00000
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    299      -0.5784      2.00000
    300      -0.5716      2.00000
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    303      -0.5266      2.00000
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    307      -0.4784      2.00000
    308      -0.4545      2.00000
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    310      -0.4448      2.00000
    311      -0.4257      2.00000
    312      -0.4010      2.00000
    313      -0.3534      2.00000
    314      -0.3534      2.00000
    315      -0.3226      2.00000
    316      -0.3226      2.00000
    317      -0.2956      2.00000
    318      -0.2956      2.00000
    319      -0.2834      2.00000
    320      -0.2834      2.00000
    321      -0.2291      2.00000
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    323      -0.1954      2.00000
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    325      -0.1875      2.00000
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    332      -0.0892      2.00000
    333      -0.0543      2.00000
    334      -0.0330      2.00000
    335       0.0335      2.00000
    336       0.0335      2.00000
    337       0.0727      2.00000
    338       0.0727      2.00000
    339       0.0834      2.00000
    340       0.1046      2.00000
    341       0.1433      2.00000
    342       0.1589      2.00000
    343       0.1589      2.00000
    344       0.1702      2.00000
    345       0.1995      2.00000
    346       0.1995      2.00000
    347       0.2198      2.00000
    348       0.2568      2.00000
    349       0.2568      2.00000
    350       0.2683      2.00000
    351       0.3278      2.00000
    352       0.3278      2.00000
    353       0.3488      2.00000
    354       0.3488      2.00000
    355       0.3653      2.00000
    356       0.3944      2.00000
    357       0.3985      2.00000
    358       0.3986      2.00000
    359       0.4730      2.00000
    360       0.4731      2.00000
    361       0.5253      2.00000
    362       0.6027      2.00000
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    364       0.6639      2.00000
    365       0.7284      2.00000
    366       0.7849      2.00000
    367       0.7849      2.00000
    368       0.8314      2.00000
    369       0.8314      2.00000
    370       0.8774      2.00000
    371       0.8774      2.00000
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    511       9.6875      0.00000
    512       9.7118      0.00000
    513       9.7192      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.4327      2.00000
      3     -36.4326      2.00000
      4     -36.3194      2.00000
      5     -36.3080      2.00000
      6     -36.2663      2.00000
      7     -36.2410      2.00000
      8     -35.9976      2.00000
      9     -35.9369      2.00000
     10     -35.8884      2.00000
     11     -35.8805      2.00000
     12     -35.8316      2.00000
     13     -35.8064      2.00000
     14     -35.8051      2.00000
     15     -35.8034      2.00000
     16     -35.8033      2.00000
     17     -35.7404      2.00000
     18     -35.7335      2.00000
     19     -35.7322      2.00000
     20     -35.7299      2.00000
     21     -35.7299      2.00000
     22     -35.5851      2.00000
     23     -35.5824      2.00000
     24     -35.5823      2.00000
     25     -35.5522      2.00000
     26     -35.5495      2.00000
     27     -35.5495      2.00000
     28     -35.4822      2.00000
     29     -35.4794      2.00000
     30     -35.4794      2.00000
     31     -18.7254      2.00000
     32     -18.6523      2.00000
     33     -18.5923      2.00000
     34     -18.4312      2.00000
     35     -18.3866      2.00000
     36     -18.3680      2.00000
     37     -18.3297      2.00000
     38     -18.3052      2.00000
     39     -18.2666      2.00000
     40     -18.1640      2.00000
     41     -18.1372      2.00000
     42     -18.0905      2.00000
     43     -18.0764      2.00000
     44     -18.0539      2.00000
     45     -18.0434      2.00000
     46     -18.0198      2.00000
     47     -17.9571      2.00000
     48     -17.8965      2.00000
     49     -17.7951      2.00000
     50     -17.7786      2.00000
     51     -17.7145      2.00000
     52     -17.6172      2.00000
     53     -17.5798      2.00000
     54     -17.5734      2.00000
     55     -17.5680      2.00000
     56     -17.5273      2.00000
     57     -17.5047      2.00000
     58     -17.4631      2.00000
     59     -17.4545      2.00000
     60     -17.4464      2.00000
     61     -17.4409      2.00000
     62     -17.4374      2.00000
     63     -17.3910      2.00000
     64     -17.3064      2.00000
     65     -17.2939      2.00000
     66     -17.2867      2.00000
     67     -17.2746      2.00000
     68     -17.2617      2.00000
     69     -17.2526      2.00000
     70     -17.2224      2.00000
     71     -17.2193      2.00000
     72     -17.1920      2.00000
     73     -17.1777      2.00000
     74     -17.1500      2.00000
     75     -17.1398      2.00000
     76     -17.1126      2.00000
     77     -17.0829      2.00000
     78     -17.0780      2.00000
     79     -17.0741      2.00000
     80     -17.0597      2.00000
     81     -17.0479      2.00000
     82     -17.0394      2.00000
     83     -17.0269      2.00000
     84     -17.0186      2.00000
     85     -17.0166      2.00000
     86     -17.0006      2.00000
     87     -16.9973      2.00000
     88     -16.9901      2.00000
     89     -16.9701      2.00000
     90     -16.9641      2.00000
     91     -16.9587      2.00000
     92     -16.9421      2.00000
     93     -16.9336      2.00000
     94     -16.9301      2.00000
     95     -16.9092      2.00000
     96     -16.8977      2.00000
     97     -16.8869      2.00000
     98     -16.8851      2.00000
     99     -16.8676      2.00000
    100     -16.8591      2.00000
    101     -16.8522      2.00000
    102     -16.8394      2.00000
    103     -16.8378      2.00000
    104     -16.8257      2.00000
    105     -16.8174      2.00000
    106     -16.8064      2.00000
    107     -16.8029      2.00000
    108     -16.7938      2.00000
    109     -16.7828      2.00000
    110     -16.7794      2.00000
    111     -16.7661      2.00000
    112     -16.7546      2.00000
    113     -16.7446      2.00000
    114     -16.7399      2.00000
    115     -16.7318      2.00000
    116     -16.7226      2.00000
    117     -16.7133      2.00000
    118     -16.6966      2.00000
    119     -16.6825      2.00000
    120     -16.6701      2.00000
    121     -16.6621      2.00000
    122     -16.6445      2.00000
    123     -16.6338      2.00000
    124     -16.6280      2.00000
    125     -16.6187      2.00000
    126     -16.6137      2.00000
    127     -16.5996      2.00000
    128     -16.5907      2.00000
    129     -16.5891      2.00000
    130     -16.5765      2.00000
    131     -16.5333      2.00000
    132     -16.5134      2.00000
    133     -16.4832      2.00000
    134     -16.4759      2.00000
    135     -16.4479      2.00000
    136     -16.4409      2.00000
    137     -16.4123      2.00000
    138     -16.3847      2.00000
    139     -15.8348      2.00000
    140     -15.8163      2.00000
    141     -15.7635      2.00000
    142     -15.7144      2.00000
    143     -15.6843      2.00000
    144     -15.6595      2.00000
    145     -15.5406      2.00000
    146     -15.5181      2.00000
    147     -15.5055      2.00000
    148     -15.4643      2.00000
    149     -15.4397      2.00000
    150     -15.4317      2.00000
    151     -15.4152      2.00000
    152     -15.4049      2.00000
    153     -15.3872      2.00000
    154     -15.3584      2.00000
    155     -15.3527      2.00000
    156     -15.3254      2.00000
    157     -15.2899      2.00000
    158     -15.2633      2.00000
    159     -15.2590      2.00000
    160     -15.2477      2.00000
    161     -15.2401      2.00000
    162     -15.2379      2.00000
    163     -15.2277      2.00000
    164     -15.2208      2.00000
    165     -15.2076      2.00000
    166     -15.2028      2.00000
    167     -15.1843      2.00000
    168     -15.1528      2.00000
    169     -15.1449      2.00000
    170     -15.1262      2.00000
    171     -15.1191      2.00000
    172     -15.0953      2.00000
    173     -15.0889      2.00000
    174     -15.0761      2.00000
    175     -15.0524      2.00000
    176     -15.0413      2.00000
    177     -15.0302      2.00000
    178     -15.0207      2.00000
    179     -15.0043      2.00000
    180     -14.9816      2.00000
    181     -14.9657      2.00000
    182     -14.9579      2.00000
    183     -14.9386      2.00000
    184     -14.9305      2.00000
    185     -14.9163      2.00000
    186     -14.8982      2.00000
    187     -14.8961      2.00000
    188     -14.8848      2.00000
    189     -14.8695      2.00000
    190     -14.8368      2.00000
    191     -14.8126      2.00000
    192     -14.8016      2.00000
    193     -14.7747      2.00000
    194     -14.7014      2.00000
    195     -14.6105      2.00000
    196     -14.5762      2.00000
    197     -14.5043      2.00000
    198      -5.4954      2.00000
    199      -5.4059      2.00000
    200      -5.3492      2.00000
    201      -5.1441      2.00000
    202      -5.1188      2.00000
    203      -5.0346      2.00000
    204      -5.0156      2.00000
    205      -5.0040      2.00000
    206      -4.9753      2.00000
    207      -4.9269      2.00000
    208      -4.8436      2.00000
    209      -4.8338      2.00000
    210      -4.7933      2.00000
    211      -4.7450      2.00000
    212      -4.7202      2.00000
    213      -4.7065      2.00000
    214      -4.6471      2.00000
    215      -4.5803      2.00000
    216      -3.6371      2.00000
    217      -3.4579      2.00000
    218      -3.3586      2.00000
    219      -3.3056      2.00000
    220      -3.1920      2.00000
    221      -3.1775      2.00000
    222      -3.1640      2.00000
    223      -3.1402      2.00000
    224      -3.1244      2.00000
    225      -3.0709      2.00000
    226      -3.0447      2.00000
    227      -3.0252      2.00000
    228      -3.0186      2.00000
    229      -3.0079      2.00000
    230      -2.9844      2.00000
    231      -2.9618      2.00000
    232      -2.9476      2.00000
    233      -2.9137      2.00000
    234      -2.8909      2.00000
    235      -2.8479      2.00000
    236      -2.8276      2.00000
    237      -2.8094      2.00000
    238      -2.7841      2.00000
    239      -2.7798      2.00000
    240      -2.7689      2.00000
    241      -2.7527      2.00000
    242      -2.7322      2.00000
    243      -2.7305      2.00000
    244      -2.7194      2.00000
    245      -2.6906      2.00000
    246      -2.6610      2.00000
    247      -2.6396      2.00000
    248      -2.6325      2.00000
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    250      -2.6071      2.00000
    251      -2.5931      2.00000
    252      -2.5566      2.00000
    253      -2.5379      2.00000
    254      -2.5250      2.00000
    255      -2.4869      2.00000
    256      -2.4604      2.00000
    257      -2.4411      2.00000
    258      -2.4262      2.00000
    259      -2.4158      2.00000
    260      -2.3825      2.00000
    261      -2.3771      2.00000
    262      -2.3687      2.00000
    263      -2.3245      2.00000
    264      -2.3087      2.00000
    265      -2.2641      2.00000
    266      -2.2485      2.00000
    267      -2.2325      2.00000
    268      -2.2199      2.00000
    269      -2.1858      2.00000
    270      -2.1611      2.00000
    271      -2.1276      2.00000
    272      -2.0703      2.00000
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    274      -1.6577      2.00000
    275      -1.3222      2.00000
    276      -1.2598      2.00000
    277      -1.1798      2.00000
    278      -1.1272      2.00000
    279      -1.1198      2.00000
    280      -1.0536      2.00000
    281      -1.0060      2.00000
    282      -0.9542      2.00000
    283      -0.9090      2.00000
    284      -0.8949      2.00000
    285      -0.8460      2.00000
    286      -0.8352      2.00000
    287      -0.8093      2.00000
    288      -0.8029      2.00000
    289      -0.7992      2.00000
    290      -0.7748      2.00000
    291      -0.7659      2.00000
    292      -0.7339      2.00000
    293      -0.7236      2.00000
    294      -0.7059      2.00000
    295      -0.6870      2.00000
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    300      -0.5904      2.00000
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    303      -0.5360      2.00000
    304      -0.5216      2.00000
    305      -0.5005      2.00000
    306      -0.4807      2.00000
    307      -0.4384      2.00000
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    310      -0.4162      2.00000
    311      -0.3909      2.00000
    312      -0.3781      2.00000
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    314      -0.3544      2.00000
    315      -0.3441      2.00000
    316      -0.3312      2.00000
    317      -0.3157      2.00000
    318      -0.3002      2.00000
    319      -0.2893      2.00000
    320      -0.2780      2.00000
    321      -0.2639      2.00000
    322      -0.2512      2.00000
    323      -0.2379      2.00000
    324      -0.2247      2.00000
    325      -0.2051      2.00000
    326      -0.1935      2.00000
    327      -0.1773      2.00000
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    329      -0.1666      2.00000
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    331      -0.0998      2.00000
    332      -0.0611      2.00000
    333      -0.0423      2.00000
    334      -0.0383      2.00000
    335      -0.0322      2.00000
    336      -0.0125      2.00000
    337       0.0149      2.00000
    338       0.0256      2.00000
    339       0.0373      2.00000
    340       0.0721      2.00000
    341       0.1013      2.00000
    342       0.1228      2.00000
    343       0.1542      2.00000
    344       0.1650      2.00000
    345       0.1833      2.00000
    346       0.1943      2.00000
    347       0.2137      2.00000
    348       0.2285      2.00000
    349       0.2686      2.00000
    350       0.2926      2.00000
    351       0.3003      2.00000
    352       0.3384      2.00000
    353       0.3649      2.00000
    354       0.3807      2.00000
    355       0.4082      2.00000
    356       0.4329      2.00000
    357       0.4477      2.00000
    358       0.4812      2.00000
    359       0.5049      2.00000
    360       0.5132      2.00000
    361       0.6039      2.00000
    362       0.6148      2.00000
    363       0.6375      2.00000
    364       0.6590      2.00000
    365       0.6753      2.00000
    366       0.7345      2.00000
    367       0.7772      2.00000
    368       0.8375      2.00000
    369       0.8583      2.00000
    370       0.8799      2.00000
    371       0.8910      2.00000
    372       0.9454      2.00000
    373       0.9558      2.00000
    374       0.9676      2.00000
    375       1.0076      2.00000
    376       1.0411      2.00000
    377       1.0627      2.00000
    378       1.0638      2.00000
    379       1.0829      2.00000
    380       1.1203      2.00000
    381       1.1375      2.00000
    382       1.1513      2.00000
    383       1.1863      2.00000
    384       1.1927      2.00000
    385       1.2076      2.00000
    386       1.2192      2.00000
    387       1.2263      2.00000
    388       1.2339      2.00000
    389       1.2478      2.00000
    390       1.2780      2.00000
    391       1.2845      2.00000
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    393       1.3231      2.00000
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    395       1.3511      2.00000
    396       1.3559      2.00000
    397       1.3710      2.00000
    398       1.3880      2.00000
    399       1.3972      2.00000
    400       1.4169      2.00000
    401       1.4274      2.00000
    402       1.4348      2.00000
    403       1.4573      2.00000
    404       1.4654      2.00000
    405       1.4719      2.00000
    406       1.4900      2.00000
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    408       1.5307      2.00000
    409       1.5514      2.00000
    410       1.5670      2.00000
    411       1.5753      2.00000
    412       1.5832      2.00000
    413       1.5989      2.00000
    414       1.6215      2.00000
    415       1.6479      2.00000
    416       1.6677      2.00000
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    427       1.9490      2.00000
    428       1.9990      2.00000
    429       6.2942      0.00000
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    433       7.9192      0.00000
    434       8.0558      0.00000
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    436       8.2448      0.00000
    437       8.2799      0.00000
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    439       8.3917      0.00000
    440       8.4115      0.00000
    441       8.4950      0.00000
    442       8.5126      0.00000
    443       8.5245      0.00000
    444       8.5721      0.00000
    445       8.6169      0.00000
    446       8.6206      0.00000
    447       8.6457      0.00000
    448       8.6576      0.00000
    449       8.6818      0.00000
    450       8.6962      0.00000
    451       8.7368      0.00000
    452       8.7923      0.00000
    453       8.7981      0.00000
    454       8.8195      0.00000
    455       8.8439      0.00000
    456       8.8605      0.00000
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    458       8.8997      0.00000
    459       8.9111      0.00000
    460       8.9326      0.00000
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    475       9.2017      0.00000
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    480       9.2869      0.00000
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    512       9.7118      0.00000
    513       9.7192      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4330      2.00000
      2     -36.4327      2.00000
      3     -36.4326      2.00000
      4     -36.3194      2.00000
      5     -36.3080      2.00000
      6     -36.2663      2.00000
      7     -36.2410      2.00000
      8     -35.9976      2.00000
      9     -35.9369      2.00000
     10     -35.8884      2.00000
     11     -35.8805      2.00000
     12     -35.8316      2.00000
     13     -35.8064      2.00000
     14     -35.8051      2.00000
     15     -35.8034      2.00000
     16     -35.8034      2.00000
     17     -35.7404      2.00000
     18     -35.7335      2.00000
     19     -35.7322      2.00000
     20     -35.7299      2.00000
     21     -35.7299      2.00000
     22     -35.5851      2.00000
     23     -35.5824      2.00000
     24     -35.5823      2.00000
     25     -35.5522      2.00000
     26     -35.5495      2.00000
     27     -35.5495      2.00000
     28     -35.4822      2.00000
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    412       1.5832      2.00000
    413       1.5989      2.00000
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    416       1.6677      2.00000
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    454       8.8195      0.00000
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    463       8.9896      0.00000
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    466       9.0458      0.00000
    467       9.0674      0.00000
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    469       9.1131      0.00000
    470       9.1207      0.00000
    471       9.1347      0.00000
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    476       9.2246      0.00000
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    502       9.5756      0.00000
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    504       9.6115      0.00000
    505       9.6199      0.00000
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    507       9.6482      0.00000
    508       9.6553      0.00000
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    512       9.7118      0.00000
    513       9.7192      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
 12.341 -15.028   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.028  18.321  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.520   0.026   0.020  10.242  -0.035  -0.027
 -0.065   0.083   0.026  -8.598  -0.053  -0.035  10.347   0.071
 -0.043   0.054   0.020  -0.053  -8.550  -0.027   0.071  10.283
 -0.029   0.037  10.242  -0.035  -0.027 -12.161   0.047   0.036
  0.082  -0.105  -0.035  10.347   0.071   0.047 -12.302  -0.095
  0.054  -0.069  -0.027   0.071  10.283   0.036  -0.095 -12.216
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.152  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16632.98232-16632.99051-15276.96710    -0.00199    -0.00248    -0.00103
  Hartree  5687.29531  5687.28892  6406.75963    -0.00018    -0.00080    -0.00047
  E(xc)   -4017.15922 -4017.15938 -4012.26377    -0.00012    -0.00000    -0.00000
  Local   -2184.52722 -2184.51522 -4199.71096    -0.00065     0.00310     0.00157
  n-local -2152.73368 -2152.73305 -2169.27151     0.00123    -0.00008    -0.00002
  augment  1156.31274  1156.31484  1158.76342     0.00090     0.00001    -0.00001
  Kinetic 14973.77306 14973.77195 14923.45671    -0.00043     0.00026    -0.00005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.04153   -50.04265   -49.25379    -0.00124     0.00002     0.00000
  in kB     -48.93426   -48.93536   -48.16395    -0.00121     0.00002     0.00000
  external pressure =      -48.68 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.441E+01 0.107E+03   -.111E+03 0.506E+01 -.134E+03   0.175E+02 -.948E+01 0.267E+02   0.933E-04 0.495E-04 0.444E-03
   0.976E+02 0.106E+02 0.708E+02   -.116E+03 -.215E+01 -.982E+02   0.185E+02 -.847E+01 0.274E+02   0.597E-03 -.489E-03 0.139E-02
   0.131E+03 0.156E+02 0.129E+03   -.148E+03 -.528E+01 -.154E+03   0.172E+02 -.104E+02 0.256E+02   0.133E-02 -.680E-03 0.110E-02
   -.866E+02 0.260E+01 -.126E+03   0.103E+03 -.136E+02 0.153E+03   -.159E+02 0.110E+02 -.267E+02   -.324E-03 0.113E-03 -.166E-03
   -.153E+03 -.111E+02 -.743E+02   0.171E+03 0.146E+01 0.102E+03   -.180E+02 0.966E+01 -.278E+02   0.135E-02 -.742E-04 0.341E-03
   -.876E+02 -.174E+01 -.897E+02   0.104E+03 -.878E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   0.135E-04 -.817E-05 -.374E-03
   -.507E+02 0.790E+02 0.107E+03   0.512E+02 -.989E+02 -.134E+03   -.527E+00 0.199E+02 0.267E+02   -.876E-04 0.548E-04 0.441E-03
   -.580E+02 0.792E+02 0.708E+02   0.599E+02 -.995E+02 -.982E+02   -.192E+01 0.203E+02 0.274E+02   0.123E-03 0.758E-03 0.138E-02
   -.790E+02 0.106E+03 0.129E+03   0.786E+02 -.126E+03 -.154E+03   0.387E+00 0.200E+02 0.256E+02   -.769E-04 0.149E-02 0.110E-02
   0.411E+02 -.763E+02 -.126E+03   -.395E+02 0.956E+02 0.153E+03   -.161E+01 -.193E+02 -.267E+02   0.639E-04 -.340E-03 -.167E-03
   0.859E+02 -.127E+03 -.743E+02   -.866E+02 0.147E+03 0.102E+03   0.654E+00 -.205E+02 -.278E+02   -.607E-03 0.120E-02 0.345E-03
   0.453E+02 -.750E+02 -.897E+02   -.445E+02 0.946E+02 0.117E+03   -.823E+00 -.196E+02 -.276E+02   0.229E-06 0.170E-04 -.371E-03
   -.431E+02 -.834E+02 0.107E+03   0.600E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   -.327E-05 -.105E-03 0.442E-03
   -.396E+02 -.898E+02 0.708E+02   0.562E+02 0.102E+03 -.982E+02   -.166E+02 -.118E+02 0.274E+02   -.719E-03 -.271E-03 0.138E-02
   -.519E+02 -.121E+03 0.129E+03   0.695E+02 0.131E+03 -.154E+03   -.176E+02 -.969E+01 0.256E+02   -.125E-02 -.812E-03 0.110E-02
   0.456E+02 0.737E+02 -.126E+03   -.631E+02 -.820E+02 0.153E+03   0.175E+02 0.826E+01 -.267E+02   0.259E-03 0.226E-03 -.164E-03
   0.666E+02 0.138E+03 -.743E+02   -.840E+02 -.148E+03 0.102E+03   0.174E+02 0.108E+02 -.278E+02   -.743E-03 -.113E-02 0.345E-03
   0.423E+02 0.768E+02 -.897E+02   -.597E+02 -.859E+02 0.117E+03   0.174E+02 0.909E+01 -.276E+02   -.148E-04 -.794E-05 -.370E-03
   -.938E+02 -.582E+01 0.895E+02   0.112E+03 -.341E+01 -.117E+03   -.178E+02 0.923E+01 0.271E+02   -.801E-04 -.331E-03 0.226E-03
   -.147E+03 -.106E+02 0.645E+02   0.166E+03 0.166E+01 -.919E+02   -.186E+02 0.892E+01 0.274E+02   0.564E-03 -.557E-03 -.139E-02
   -.921E+02 -.105E+01 0.129E+03   0.109E+03 -.868E+01 -.155E+03   -.171E+02 0.974E+01 0.264E+02   -.116E-03 0.280E-04 0.224E-03
   0.876E+02 0.297E+00 -.108E+03   -.104E+03 0.104E+02 0.135E+03   0.163E+02 -.107E+02 -.272E+02   0.561E-04 -.136E-03 -.514E-03
   0.116E+03 0.902E+01 -.129E+03   -.132E+03 0.237E+01 0.155E+03   0.161E+02 -.114E+02 -.262E+02   0.937E-03 -.332E-03 -.378E-03
   0.922E+02 0.756E+01 -.683E+02   -.109E+03 0.226E+01 0.963E+02   0.173E+02 -.981E+01 -.280E+02   0.120E-02 -.500E-03 -.167E-02
   0.519E+02 -.783E+02 0.895E+02   -.528E+02 0.984E+02 -.117E+03   0.912E+00 -.200E+02 0.271E+02   0.328E-03 0.939E-04 0.228E-03
   0.827E+02 -.122E+03 0.645E+02   -.842E+02 0.143E+03 -.919E+02   0.157E+01 -.206E+02 0.274E+02   0.202E-03 0.768E-03 -.140E-02
   0.470E+02 -.792E+02 0.129E+03   -.471E+02 0.989E+02 -.155E+03   0.131E+00 -.197E+02 0.264E+02   0.339E-04 -.116E-03 0.225E-03
   -.440E+02 0.757E+02 -.108E+03   0.429E+02 -.952E+02 0.135E+03   0.112E+01 0.195E+02 -.272E+02   0.902E-04 0.117E-03 -.514E-03
   -.657E+02 0.957E+02 -.129E+03   0.639E+02 -.115E+03 0.155E+03   0.184E+01 0.196E+02 -.262E+02   -.180E-03 0.973E-03 -.367E-03
   -.526E+02 0.760E+02 -.683E+02   0.528E+02 -.959E+02 0.963E+02   -.166E+00 0.199E+02 -.280E+02   -.166E-03 0.129E-02 -.167E-02
   0.419E+02 0.841E+02 0.895E+02   -.588E+02 -.949E+02 -.117E+03   0.169E+02 0.108E+02 0.271E+02   -.248E-03 0.235E-03 0.224E-03
   0.644E+02 0.133E+03 0.645E+02   -.814E+02 -.144E+03 -.919E+02   0.170E+02 0.116E+02 0.274E+02   -.767E-03 -.209E-03 -.140E-02
   0.451E+02 0.803E+02 0.129E+03   -.621E+02 -.902E+02 -.155E+03   0.170E+02 0.996E+01 0.264E+02   0.804E-04 0.868E-04 0.221E-03
   -.435E+02 -.760E+02 -.108E+03   0.610E+02 0.848E+02 0.135E+03   -.174E+02 -.877E+01 -.272E+02   -.147E-03 0.201E-04 -.513E-03
   -.501E+02 -.105E+03 -.129E+03   0.680E+02 0.113E+03 0.155E+03   -.179E+02 -.821E+01 -.262E+02   -.754E-03 -.643E-03 -.368E-03
   -.395E+02 -.836E+02 -.683E+02   0.567E+02 0.937E+02 0.963E+02   -.172E+02 -.101E+02 -.280E+02   -.103E-02 -.788E-03 -.167E-02
   -.634E+02 -.240E+02 0.374E+00   0.891E+02 0.432E+02 -.321E+00   -.258E+02 -.192E+02 -.547E-01   -.727E-04 0.825E-04 0.561E-04
   -.664E+02 -.217E+02 -.349E+02   0.922E+02 0.409E+02 0.350E+02   -.258E+02 -.192E+02 -.756E-01   -.957E-03 -.361E-04 0.347E-03
   -.676E+02 -.181E+02 0.360E+02   0.935E+02 0.370E+02 -.360E+02   -.259E+02 -.189E+02 -.266E-01   -.160E-02 -.840E-03 -.387E-03
   0.639E+02 0.236E+02 -.175E+02   -.896E+02 -.427E+02 0.175E+02   0.258E+02 0.190E+02 0.340E-01   -.200E-03 0.990E-04 0.119E-03
   0.543E+02 0.175E+02 -.196E+01   -.781E+02 -.393E+02 0.198E+01   0.239E+02 0.218E+02 -.279E-01   -.146E-03 -.114E-02 -.530E-03
   0.632E+02 0.230E+02 0.181E+02   -.889E+02 -.421E+02 -.179E+02   0.257E+02 0.191E+02 -.270E+00   -.159E-03 0.266E-03 0.226E-03
   0.525E+02 -.429E+02 0.374E+00   -.819E+02 0.556E+02 -.321E+00   0.295E+02 -.127E+02 -.546E-01   -.343E-04 -.107E-03 0.564E-04
   0.519E+02 -.466E+02 -.349E+02   -.815E+02 0.594E+02 0.350E+02   0.295E+02 -.127E+02 -.756E-01   0.511E-03 -.813E-03 0.347E-03
   0.494E+02 -.495E+02 0.360E+02   -.788E+02 0.625E+02 -.360E+02   0.294E+02 -.130E+02 -.268E-01   0.153E-02 -.966E-03 -.387E-03
   -.524E+02 0.435E+02 -.175E+02   0.818E+02 -.563E+02 0.175E+02   -.294E+02 0.128E+02 0.341E-01   0.123E-04 -.221E-03 0.118E-03
   -.423E+02 0.382E+02 -.196E+01   0.731E+02 -.480E+02 0.198E+01   -.308E+02 0.978E+01 -.278E-01   0.106E-02 0.445E-03 -.531E-03
   -.515E+02 0.432E+02 0.181E+02   0.809E+02 -.559E+02 -.179E+02   -.294E+02 0.127E+02 -.270E+00   -.153E-03 -.270E-03 0.228E-03
   0.109E+02 0.669E+02 0.374E+00   -.718E+01 -.988E+02 -.321E+00   -.373E+01 0.319E+02 -.547E-01   0.108E-03 0.247E-04 0.560E-04
   0.144E+02 0.683E+02 -.349E+02   -.107E+02 -.100E+03 0.350E+02   -.372E+01 0.319E+02 -.755E-01   0.448E-03 0.855E-03 0.346E-03
   0.181E+02 0.676E+02 0.360E+02   -.147E+02 -.995E+02 -.360E+02   -.345E+01 0.319E+02 -.267E-01   0.733E-04 0.181E-02 -.386E-03
   -.115E+02 -.671E+02 -.175E+02   0.784E+01 0.990E+02 0.175E+02   0.361E+01 -.318E+02 0.341E-01   0.187E-03 0.121E-03 0.119E-03
   -.120E+02 -.558E+02 -.196E+01   0.503E+01 0.873E+02 0.198E+01   0.692E+01 -.315E+02 -.278E-01   -.909E-03 0.691E-03 -.531E-03
   -.116E+02 -.662E+02 0.181E+02   0.795E+01 0.980E+02 -.179E+02   0.367E+01 -.318E+02 -.270E+00   0.310E-03 -.425E-06 0.227E-03
   -.861E+02 0.136E+02 0.291E+01   0.115E+03 0.116E+01 -.360E+01   -.285E+02 -.148E+02 0.685E+00   -.377E-03 -.350E-04 -.673E-04
   -.881E+02 0.173E+02 -.240E+02   0.117E+03 -.237E+01 0.223E+02   -.284E+02 -.150E+02 0.175E+01   -.931E-03 -.373E-03 -.292E-03
   -.904E+02 0.203E+02 0.303E+02   0.119E+03 -.540E+01 -.300E+02   -.287E+02 -.149E+02 -.284E+00   -.145E-02 -.511E-03 -.115E-03
   0.861E+02 -.127E+02 -.154E+02   -.115E+03 -.208E+01 0.145E+02   0.286E+02 0.148E+02 0.965E+00   0.453E-03 0.142E-03 -.115E-03
   0.698E+02 0.826E+01 -.129E+01   -.957E+02 -.245E+02 0.947E+00   0.259E+02 0.162E+02 0.351E+00   -.138E-02 -.558E-03 0.264E-03
   0.855E+02 -.121E+02 0.224E+02   -.114E+03 -.278E+01 -.228E+02   0.285E+02 0.148E+02 0.446E+00   0.384E-03 -.171E-03 0.425E-03
   0.312E+02 -.813E+02 0.291E+01   -.583E+02 0.986E+02 -.360E+01   0.270E+02 -.173E+02 0.685E+00   0.218E-03 -.308E-03 -.669E-04
   0.290E+02 -.850E+02 -.240E+02   -.562E+02 0.102E+03 0.222E+02   0.272E+02 -.171E+02 0.175E+01   0.787E-03 -.620E-03 -.293E-03
   0.276E+02 -.884E+02 0.303E+02   -.548E+02 0.106E+03 -.300E+02   0.273E+02 -.174E+02 -.284E+00   0.117E-02 -.101E-02 -.114E-03
   -.320E+02 0.810E+02 -.154E+02   0.592E+02 -.983E+02 0.145E+02   -.271E+02 0.173E+02 0.966E+00   -.353E-03 0.321E-03 -.115E-03
   -.420E+02 0.563E+02 -.129E+01   0.690E+02 -.706E+02 0.948E+00   -.270E+02 0.143E+02 0.351E+00   0.117E-02 -.917E-03 0.266E-03
   -.323E+02 0.801E+02 0.224E+02   0.594E+02 -.973E+02 -.228E+02   -.271E+02 0.172E+02 0.446E+00   -.455E-04 0.418E-03 0.426E-03
   0.548E+02 0.677E+02 0.291E+01   -.563E+02 -.998E+02 -.360E+01   0.143E+01 0.320E+02 0.685E+00   0.157E-03 0.342E-03 -.682E-04
   0.591E+02 0.676E+02 -.240E+02   -.603E+02 -.998E+02 0.222E+02   0.124E+01 0.321E+02 0.175E+01   0.141E-03 0.991E-03 -.292E-03
   0.628E+02 0.681E+02 0.303E+02   -.642E+02 -.100E+03 -.300E+02   0.142E+01 0.323E+02 -.284E+00   0.283E-03 0.152E-02 -.115E-03
   -.541E+02 -.682E+02 -.154E+02   0.556E+02 0.100E+03 0.145E+02   -.146E+01 -.321E+02 0.965E+00   -.101E-03 -.465E-03 -.114E-03
   -.277E+02 -.646E+02 -.129E+01   0.266E+02 0.951E+02 0.948E+00   0.111E+01 -.305E+02 0.351E+00   0.209E-03 0.147E-02 0.264E-03
   -.532E+02 -.680E+02 0.224E+02   0.546E+02 0.100E+03 -.228E+02   -.138E+01 -.321E+02 0.446E+00   -.341E-03 -.244E-03 0.426E-03
   -.129E-03 -.504E-03 0.293E+02   0.768E-04 0.527E-03 -.622E+02   0.515E-04 -.230E-04 0.329E+02   -.146E-06 -.573E-06 -.336E-03
   0.410E-03 -.646E-03 0.107E+03   -.479E-03 0.645E-03 -.139E+03   0.707E-04 0.231E-06 0.325E+02   -.171E-05 0.231E-07 0.884E-03
   0.245E-03 0.415E-03 0.766E+01   -.194E-03 -.444E-03 -.405E+02   -.487E-04 0.281E-04 0.329E+02   -.198E-05 -.621E-06 -.110E-02
   0.357E-04 -.895E-03 -.443E+02   -.109E-03 0.912E-03 0.110E+02   0.762E-04 -.156E-04 0.334E+02   -.194E-05 -.526E-06 0.199E-02
   0.232E-03 0.247E-04 0.485E+02   -.209E-03 -.449E-05 -.813E+02   -.237E-04 -.179E-04 0.328E+02   -.162E-06 0.197E-06 -.919E-03
   0.108E+03 0.482E+02 0.472E+01   -.106E+03 -.489E+02 -.465E+01   -.196E+01 0.767E+00 -.732E-01   -.846E-04 0.832E-04 0.400E-04
   0.117E+03 0.585E+02 -.821E+02   -.115E+03 -.593E+02 0.813E+02   -.185E+01 0.786E+00 0.753E+00   0.391E-05 0.282E-03 0.133E-02
   0.127E+03 0.645E+02 0.103E+03   -.125E+03 -.655E+02 -.102E+03   -.178E+01 0.103E+01 -.100E+01   -.107E-03 0.255E-03 -.118E-02
   -.108E+03 -.477E+02 -.335E+02   0.106E+03 0.484E+02 0.331E+02   0.200E+01 -.769E+00 0.369E+00   -.214E-03 -.118E-04 0.304E-03
   -.145E+03 -.184E+03 -.100E+02   0.142E+03 0.182E+03 0.100E+02   0.302E+01 0.230E+01 -.243E-01   -.504E-03 0.387E-03 -.799E-03
   -.107E+03 -.472E+02 0.425E+02   0.105E+03 0.479E+02 -.420E+02   0.202E+01 -.757E+00 -.489E+00   0.447E-04 0.438E-03 0.234E-03
   -.956E+02 0.692E+02 0.472E+01   0.952E+02 -.671E+02 -.465E+01   0.315E+00 -.208E+01 -.731E-01   -.281E-04 -.114E-03 0.416E-04
   -.109E+03 0.717E+02 -.821E+02   0.109E+03 -.697E+02 0.813E+02   0.246E+00 -.200E+01 0.753E+00   -.243E-03 -.136E-03 0.133E-02
   -.119E+03 0.776E+02 0.103E+03   0.119E+03 -.756E+02 -.102E+03   0.375E-03 -.206E+01 -.100E+01   -.166E-03 -.216E-03 -.118E-02
   0.952E+02 -.696E+02 -.335E+02   -.949E+02 0.675E+02 0.331E+02   -.336E+00 0.212E+01 0.369E+00   0.118E-03 -.181E-03 0.301E-03
   0.232E+03 -.337E+02 -.100E+02   -.229E+03 0.322E+02 0.100E+02   -.350E+01 0.147E+01 -.243E-01   -.828E-04 -.626E-03 -.799E-03
   0.945E+02 -.694E+02 0.425E+02   -.942E+02 0.673E+02 -.420E+02   -.353E+00 0.213E+01 -.489E+00   -.402E-03 -.181E-03 0.234E-03
   -.121E+02 -.117E+03 0.472E+01   0.105E+02 0.116E+03 -.465E+01   0.164E+01 0.131E+01 -.731E-01   0.113E-03 0.309E-04 0.418E-04
   -.758E+01 -.130E+03 -.821E+02   0.597E+01 0.129E+03 0.813E+02   0.161E+01 0.121E+01 0.753E+00   0.236E-03 -.144E-03 0.133E-02
   -.761E+01 -.142E+03 0.103E+03   0.583E+01 0.141E+03 -.102E+03   0.178E+01 0.103E+01 -.100E+01   0.271E-03 -.370E-04 -.118E-02
   0.127E+02 0.117E+03 -.335E+02   -.110E+02 -.116E+03 0.331E+02   -.167E+01 -.135E+01 0.369E+00   0.947E-04 0.191E-03 0.304E-03
   -.869E+02 0.218E+03 -.100E+02   0.864E+02 -.214E+03 0.100E+02   0.476E+00 -.377E+01 -.243E-01   0.583E-03 0.238E-03 -.800E-03
   0.129E+02 0.117E+03 0.425E+02   -.112E+02 -.115E+03 -.420E+02   -.166E+01 -.137E+01 -.489E+00   0.355E-03 -.256E-03 0.235E-03
   -.544E-03 0.103E-02 -.111E+03   0.514E-03 -.101E-02 0.110E+03   0.250E-04 -.217E-04 0.492E+00   0.216E-05 -.126E-05 0.739E-03
   -.341E-03 0.819E-05 0.118E+02   0.339E-03 -.972E-06 -.105E+02   0.140E-05 0.184E-05 -.132E+01   0.166E-05 -.558E-06 -.182E-02
   0.149E-02 0.413E-03 -.319E+02   -.145E-02 -.416E-03 0.323E+02   -.368E-04 0.422E-05 -.368E+00   0.618E-06 -.187E-05 0.310E-03
   -.588E-03 0.146E-03 0.145E+00   0.563E-03 -.128E-03 -.944E+00   0.226E-04 -.229E-04 0.801E+00   0.114E-05 0.762E-06 0.112E-02
   0.942E-03 0.900E-04 0.105E+03   -.946E-03 -.927E-04 -.104E+03   -.118E-05 0.582E-05 -.117E+01   0.236E-05 -.230E-06 -.734E-03
   -.162E-02 0.416E-03 0.729E+02   0.159E-02 -.391E-03 -.727E+02   0.231E-04 -.266E-04 -.146E+00   -.217E-06 0.128E-05 0.593E-03
   -.805E-03 -.869E-03 -.746E+02   0.785E-03 0.848E-03 0.744E+02   0.185E-04 0.191E-04 0.199E+00   0.411E-06 0.859E-06 0.913E-04
   0.103E-02 0.859E-03 -.108E+03   -.101E-02 -.839E-03 0.107E+03   -.204E-04 -.150E-04 0.105E+01   0.990E-06 -.638E-06 0.241E-03
   -.788E-03 0.125E-02 0.223E+01   0.758E-03 -.121E-02 -.139E+01   0.249E-04 -.397E-04 -.848E+00   0.178E-05 0.157E-05 -.987E-03
   0.164E-02 0.372E-03 0.313E+02   -.161E-02 -.387E-03 -.317E+02   -.295E-04 0.144E-04 0.423E+00   0.168E-06 -.410E-06 0.173E-03
   0.769E-04 -.378E-03 -.150E+02   -.677E-04 0.387E-03 0.137E+02   -.121E-04 -.493E-05 0.124E+01   0.248E-05 -.238E-05 0.525E-03
   0.333E-03 0.789E-03 0.112E+03   -.307E-03 -.789E-03 -.112E+03   -.183E-04 -.179E-05 -.488E+00   -.634E-06 0.263E-06 -.979E-04
   0.961E+01 0.417E+02 0.127E+01   -.106E+02 -.410E+02 -.113E+01   0.102E+01 -.745E+00 -.142E+00   0.654E-04 -.432E-04 -.618E-04
   0.150E+02 0.454E+02 -.255E+02   -.160E+02 -.446E+02 0.253E+02   0.948E+00 -.757E+00 0.195E+00   0.301E-03 -.524E-04 0.352E-03
   0.162E+02 0.476E+02 0.287E+02   -.171E+02 -.468E+02 -.281E+02   0.914E+00 -.832E+00 -.545E+00   0.309E-03 0.828E-04 -.427E-03
   -.931E+01 -.415E+02 -.143E+02   0.103E+02 0.407E+02 0.141E+02   -.990E+00 0.807E+00 0.123E+00   -.122E-03 -.226E-03 0.247E-03
   -.390E+02 -.295E+02 -.195E+01   0.412E+02 0.289E+02 0.212E+01   -.217E+01 0.602E+00 -.174E+00   -.593E-05 -.180E-03 -.269E-03
   -.959E+01 -.413E+02 0.178E+02   0.106E+02 0.404E+02 -.175E+02   -.103E+01 0.830E+00 -.366E+00   0.991E-04 -.293E-03 0.142E-03
   -.409E+02 -.125E+02 0.127E+01   0.408E+02 0.113E+02 -.113E+01   0.137E+00 0.125E+01 -.142E+00   0.418E-05 0.792E-04 -.620E-04
   -.468E+02 -.968E+01 -.255E+02   0.466E+02 0.848E+01 0.253E+02   0.181E+00 0.120E+01 0.195E+00   -.105E-03 0.286E-03 0.351E-03
   -.493E+02 -.979E+01 0.287E+02   0.491E+02 0.858E+01 -.281E+02   0.264E+00 0.121E+01 -.545E+00   -.228E-03 0.224E-03 -.427E-03
   0.406E+02 0.127E+02 -.143E+02   -.404E+02 -.114E+02 0.141E+02   -.204E+00 -.126E+01 0.123E+00   0.259E-03 0.633E-05 0.245E-03
   0.451E+02 -.190E+02 -.195E+01   -.456E+02 0.212E+02 0.212E+01   0.562E+00 -.218E+01 -.174E+00   0.165E-03 0.807E-04 -.267E-03
   0.405E+02 0.123E+02 0.178E+02   -.403E+02 -.110E+02 -.175E+02   -.205E+00 -.130E+01 -.366E+00   0.206E-03 0.231E-03 0.139E-03
   0.313E+02 -.292E+02 0.127E+01   -.302E+02 0.297E+02 -.113E+01   -.115E+01 -.507E+00 -.142E+00   -.701E-04 -.356E-04 -.619E-04
   0.318E+02 -.357E+02 -.255E+02   -.307E+02 0.361E+02 0.253E+02   -.113E+01 -.443E+00 0.195E+00   -.196E-03 -.233E-03 0.350E-03
   0.331E+02 -.378E+02 0.287E+02   -.320E+02 0.382E+02 -.281E+02   -.118E+01 -.375E+00 -.545E+00   -.813E-04 -.308E-03 -.428E-03
   -.313E+02 0.288E+02 -.143E+02   0.301E+02 -.293E+02 0.141E+02   0.119E+01 0.454E+00 0.123E+00   -.133E-03 0.222E-03 0.247E-03
   -.607E+01 0.485E+02 -.195E+01   0.447E+01 -.501E+02 0.212E+01   0.160E+01 0.158E+01 -.173E+00   -.154E-03 0.103E-03 -.270E-03
   -.309E+02 0.289E+02 0.178E+02   0.297E+02 -.294E+02 -.175E+02   0.123E+01 0.475E+00 -.366E+00   -.303E-03 0.604E-04 0.144E-03
   0.532E-04 0.101E-04 -.788E+02   -.674E-04 -.122E-04 0.867E+02   0.144E-04 0.147E-05 -.786E+01   -.446E-06 -.109E-06 0.395E-04
   -.588E-04 -.145E-03 -.955E+02   0.806E-04 0.147E-03 0.103E+03   -.219E-04 -.772E-06 -.786E+01   -.369E-06 0.117E-06 0.233E-03
   0.418E-04 0.903E-04 -.733E+02   -.499E-04 -.102E-03 0.811E+02   0.889E-05 0.112E-04 -.785E+01   -.669E-07 0.142E-06 -.426E-04
   -.437E-04 -.851E-04 -.763E+02   0.614E-04 0.884E-04 0.842E+02   -.167E-04 -.330E-05 -.785E+01   -.776E-07 -.109E-06 0.247E-04
   -.553E-04 -.770E-04 -.653E+02   0.696E-04 0.763E-04 0.732E+02   -.176E-04 0.162E-05 -.786E+01   -.770E-07 -.783E-07 0.495E-04
 -----------------------------------------------------------------------------------------------
   0.962E-04 0.708E-03 -.123E+03   0.552E-13 0.179E-12 0.213E-12   -.867E-04 -.667E-03 0.123E+03   0.526E-05 -.840E-05 -.178E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84147      0.68366      0.42274        -0.000390     -0.000412     -0.000908
      2.82415      0.65079      7.35637        -0.002376      0.001430     -0.000312
      2.91743      0.71478     14.23146         0.003909      0.003507      0.002803
      1.86232      7.53195      6.38077        -0.000581     -0.000406      0.002421
      2.10511      7.59832     13.26867         0.004149      0.005668     -0.001746
      1.88305      7.55036     20.19984         0.001803      0.002833     -0.000709
      7.53937      2.11895      0.42274         0.000551     -0.000123     -0.000893
      7.57649      2.12038      7.35637        -0.000055     -0.002777     -0.000329
      7.47442      2.16918     14.23146        -0.005001      0.001628      0.002796
     -2.67794      6.11925      6.38078         0.000647     -0.000308      0.002404
     -2.85681      6.29633     13.26867        -0.006971      0.000746     -0.001749
     -2.70426      6.12800     20.19984        -0.003353      0.000123     -0.000747
      3.94740      5.46980      0.42274        -0.000169      0.000541     -0.000897
      3.92761      5.50124      7.35637         0.002439      0.001354     -0.000342
      3.93638      5.38846     14.23146         0.001091     -0.005136      0.002803
      0.81562      2.89362      6.38078        -0.000052      0.000711      0.002411
      0.75170      2.65017     13.26867         0.002851     -0.006409     -0.001778
      0.82121      2.86646     20.19984         0.001547     -0.002988     -0.000695
      1.94681      7.59494      3.88100        -0.002684      0.004172      0.001906
      2.13407      7.62395     10.80496        -0.006064      0.000933     -0.000778
      1.92986      7.58038     17.69794        -0.002710     -0.000612     -0.000996
      2.90516      0.72682      2.92440        -0.000480      0.000369     -0.001600
      2.97384      0.75132      9.85837         0.006885      0.003259     -0.001707
      2.90463      0.69428     16.73630         0.003297      0.004855      0.002649
     -2.77476      6.16093      3.88101        -0.002273     -0.004397      0.001882
     -2.89349      6.30859     10.80496         0.002241     -0.005745     -0.000751
     -2.75366      6.15353     17.69794         0.001887     -0.002021     -0.001030
      7.47014      2.15253      2.92440        -0.000086     -0.000607     -0.001594
      7.41457      2.19977      9.85837        -0.006274      0.004353     -0.001728
      7.49858      2.16835     16.73629        -0.005855      0.000437      0.002641
      0.82793      2.78894      3.88101         0.004960      0.000244      0.001913
      0.75942      2.61229     10.80496         0.003842      0.004796     -0.000773
      0.82379      2.81091     17.69794         0.000820      0.002651     -0.000998
      3.95293      5.39306      2.92440         0.000571      0.000234     -0.001587
      3.93982      5.32132      9.85837        -0.000647     -0.007611     -0.001737
      3.92503      5.40978     16.73630         0.002558     -0.005284      0.002654
     -0.84690      4.02806      1.67074        -0.000911      0.000937     -0.001477
     -0.85727      4.04763      8.61447         0.000270     -0.003101      0.000428
     -0.86063      4.05366     15.46252        -0.000565     -0.003277     -0.000813
      5.61947      4.25156      5.13404        -0.000918      0.001853      0.000433
      5.58048      4.30972     12.03933         0.004607     -0.001579     -0.000697
      5.61999      4.24982     18.94496         0.000017      0.000474     -0.002244
      1.71112      5.52494      1.67074        -0.000360     -0.001257     -0.001483
      1.69937      5.50617      8.61448         0.002538      0.001796      0.000428
      1.69582      5.50026     15.46252         0.003108      0.001161     -0.000816
      3.06047      2.74084      5.13404        -0.001116     -0.001730      0.000439
      3.02959      2.67797     12.03932        -0.000951      0.004771     -0.000700
      3.06171      2.74215     18.94496        -0.000401     -0.000239     -0.002243
     -0.86424      6.99182      1.67074         0.001267      0.000312     -0.001482
     -0.84210      6.99102      8.61447        -0.002818      0.001305      0.000433
     -0.83520      6.99090     15.46252        -0.002550      0.002104     -0.000815
      5.64830      1.28002      5.13404         0.002058     -0.000097      0.000438
      5.71817      1.28472     12.03932        -0.003671     -0.003145     -0.000703
      5.64654      1.28044     18.94496         0.000399     -0.000224     -0.002241
      5.02730      1.03013      1.62928         0.000720     -0.000578      0.000049
      5.04624      1.02916      8.50694         0.003420     -0.001165     -0.000857
      5.06079      1.02840     15.48552         0.003366     -0.001418     -0.003594
     -0.25051      7.24445      5.07609        -0.002136      0.000521      0.000801
     -0.06458      7.22428     12.01667        -0.000153     -0.003371      0.006046
     -0.24782      7.24247     18.91314        -0.000606      0.001405      0.000749
      6.14639      3.83869      1.62927         0.000124      0.000915      0.000053
      6.13775      3.85558      8.50693        -0.000723      0.003556     -0.000862
      6.13113      3.86857     15.48552        -0.000476      0.003639     -0.003591
     -1.37255      4.43324      5.07608         0.000633     -0.002118      0.000798
     -1.44804      4.60435     12.01667         0.003077      0.001508      0.006048
     -1.37218      4.43656     18.91314        -0.000891     -0.001244      0.000748
      3.15456      3.40358      1.62928        -0.000861     -0.000333      0.000049
      3.14425      3.38766      8.50693        -0.002720     -0.002381     -0.000862
      3.13631      3.37544     15.48552        -0.002912     -0.002207     -0.003597
      1.62304      4.86713      5.07608         0.001521      0.001614      0.000803
      1.51262      4.71620     12.01667        -0.002842      0.001908      0.006051
      1.61999      4.86580     18.91314         0.001515     -0.000189      0.000746
      0.00000     -0.00000      1.89615        -0.000001     -0.000000      0.001517
     -4.77608      8.27241     15.82874        -0.000000     -0.000001      0.002882
     -0.00000      0.00000      5.36929        -0.000000     -0.000002      0.004666
      0.00000     -0.00000      8.76413         0.000000      0.000000      0.017595
     -0.00000      0.00000     19.15616        -0.000001      0.000002     -0.000798
      1.19611      2.07019      1.65118         0.001057      0.001616      0.000629
      1.19248      2.05819      8.50708        -0.002311     -0.004898      0.005177
      1.19325      2.02421     15.53235         0.000544     -0.001723     -0.002913
      3.58182      6.20150      5.08732        -0.000680      0.000223      0.000751
      3.48197      5.90615     12.03684         0.001220     -0.002779      0.000762
      3.57634      6.19683     18.95239        -0.001504     -0.000766     -0.001817
      7.16128      0.00076      1.65118        -0.001928      0.000108      0.000629
      7.17348      0.00362      8.50708         0.005394      0.000448      0.005182
      7.20252      0.02128     15.53235         0.001219      0.001336     -0.002910
      2.39058      0.00120      5.08732         0.000148     -0.000701      0.000750
      2.69629      0.06240     12.03684         0.001805      0.002436      0.000764
      2.39737     -0.00121     18.95239         0.001408     -0.000917     -0.001812
     -3.58130      6.20146      1.65118         0.000869     -0.001722      0.000625
     -3.58988      6.21060      8.50708        -0.003084      0.004449      0.005186
     -3.61969      6.22692     15.53235        -0.001768      0.000391     -0.002913
     -1.19633      2.06970      5.08732         0.000536      0.000478      0.000753
     -1.40219      2.30386     12.03684        -0.003010      0.000334      0.000763
     -1.19764      2.07679     18.95239         0.000090      0.001682     -0.001820
     -0.00000      5.51494      6.81476        -0.000002     -0.000000      0.003895
      0.00000      5.51494     13.80633         0.000000      0.000008     -0.004237
     -0.00000      5.51494     20.67995        -0.000001     -0.000001     -0.000893
      4.77608      2.75746      6.78404        -0.000001     -0.000004      0.002402
      4.77608      2.75747     13.79943        -0.000003      0.000003     -0.001629
      4.77608      2.75747     20.66028        -0.000001     -0.000001     -0.008176
      4.77608      2.75747      3.37570        -0.000001     -0.000001      0.005671
      4.77608      2.75747     10.24274        -0.000002      0.000004     -0.000751
      4.77608      2.75747     17.25687        -0.000003     -0.000001     -0.003081
      0.00000      5.51494      3.35499        -0.000000     -0.000002      0.000759
      0.00000      5.51494     10.25189        -0.000001      0.000002      0.008445
     -0.00000      5.51494     17.22040         0.000007     -0.000002     -0.001440
      3.67340      0.25064      1.66188        -0.002680      0.000572      0.001173
      3.69459      0.24921      8.57282         0.000657      0.002428     -0.004036
      3.70779      0.24987     15.49185        -0.000889      0.001973      0.006659
      1.10475      8.01981      5.11298         0.004630      0.001031     -0.007350
      1.27853      8.04014     12.03275        -0.003566      0.003420     -0.001916
      1.10660      8.02048     18.94295         0.001613      0.002336      0.001395
      7.49840      3.05593      1.66188         0.000875     -0.002610      0.001145
      7.48904      3.07500      8.57282        -0.002396     -0.000660     -0.003988
      7.48187      3.08611     15.49185        -0.001207     -0.001755      0.006669
     -2.72167      5.21925      5.11298        -0.003262      0.003469     -0.007300
     -2.82615      5.35958     12.03275        -0.001327     -0.004748     -0.001946
     -2.72317      5.22051     18.94295        -0.002881      0.000227      0.001472
      3.15644      4.96583      1.66188         0.001834      0.002029      0.001150
      3.14461      4.94819      8.57282         0.001792     -0.001765     -0.003965
      3.13858      4.93644     15.49185         0.002134     -0.000204      0.006661
      1.61691      3.30576      5.11298        -0.001435     -0.004574     -0.007345
      1.54762      3.14511     12.03275         0.004798      0.001228     -0.001893
      1.61656      3.30383     18.94294         0.001234     -0.002535      0.001386
     -0.00000     -0.00000      6.34738        -0.000000     -0.000001     -0.009947
      0.00000     -0.00000      9.73980        -0.000001      0.000000     -0.006465
     -0.00000     -0.00000     20.13511         0.000001     -0.000000      0.000430
     -4.77607      8.27241      2.87454         0.000001     -0.000000     -0.002668
     -4.77607      8.27241     16.80858        -0.000004      0.000001     -0.003298
 -----------------------------------------------------------------------------------
    total drift:                                0.000015      0.000033      0.023909


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85177412 eV

  energy  without entropy=     -926.85177412  energy(sigma->0) =     -926.85177412
 
 d Force = 0.8834123E-04[ 0.347E-04, 0.142E-03]  d Energy = 0.9275785E-04-0.442E-05
 d Force =-0.9787705E+00[-0.979E+00,-0.978E+00]  d Ewald  =-0.9787705E+00-0.306E-07


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


    POTLOK:  cpu time    0.06: real time    0.07


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000093  1 .order   -0.000088   -0.000142   -0.000035
  (g-gl).g = 0.106E-03      g.g   = 0.103E-03  gl.gl    = 0.205E-03
 g(Force)  = 0.103E-03   g(Stress)= 0.000E+00 ortho     = 0.485E-06
 gamma     =   0.51382
 trial     =   1.36849
 opt step  =   1.70713  (harmonic =   1.81152) maximal distance =0.00103517
 next E    =  -926.851778   (d E  =  -0.00010)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60880.75 KBytes
  max/ min on nodes  :       5699.68       4748.94

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    8.18: real time    8.22


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.61: real time    1.62
       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    1.72: real time    1.73

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.2420551E-05  (-0.3791777E-03)
 number of electron     856.0000011 magnetization 
 augmentation part      122.1713242 magnetization 

 Broyden mixing:
  rms(total) = 0.18140E-02    rms(broyden)= 0.18081E-02
  rms(prec ) = 0.18306E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48542.23982474
  -Hartree energ DENC   =    -17781.55408870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22616231
  PAW double counting   =    101200.93579533  -101195.04562661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.09844369
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85177254 eV

  energy without entropy =     -926.85177254  energy(sigma->0) =     -926.85177254


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




----------------------------------------- Iteration   51(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.12: real time    1.12

 eigenvalue-minimisations  :  4116
 total energy-change (2. order) :-0.9332565E-05  (-0.1032281E-04)
 number of electron     856.0000011 magnetization 
 augmentation part      122.1712913 magnetization 

 Broyden mixing:
  rms(total) = 0.62180E-03    rms(broyden)= 0.61950E-03
  rms(prec ) = 0.65524E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0204
  1.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48542.23982474
  -Hartree energ DENC   =    -17781.56750086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22705108
  PAW double counting   =    101202.70514169  -101196.81489328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.08600933
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85178187 eV

  energy without entropy =     -926.85178187  energy(sigma->0) =     -926.85178187


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




----------------------------------------- Iteration   51(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.52: real time    0.53
    ORTHCH:  cpu time    0.08: real time    0.08
       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    0.92: real time    0.93

 eigenvalue-minimisations  :  2855
 total energy-change (2. order) : 0.1104796E-05  (-0.3232835E-06)
 number of electron     856.0000011 magnetization 
 augmentation part      122.1713315 magnetization 

 Broyden mixing:
  rms(total) = 0.36044E-03    rms(broyden)= 0.36013E-03
  rms(prec ) = 0.38103E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5780
  1.0162  2.1398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48542.23982474
  -Hartree energ DENC   =    -17781.56870354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22695842
  PAW double counting   =    101203.02846452  -101197.13850494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.08442406
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85178077 eV

  energy without entropy =     -926.85178077  energy(sigma->0) =     -926.85178077


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




----------------------------------------- Iteration   51(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.52: real time    0.53
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.88: real time    0.88

 eigenvalue-minimisations  :  2743
 total energy-change (2. order) : 0.2692104E-07  (-0.2522643E-06)
 number of electron     856.0000011 magnetization 
 augmentation part      122.1713315 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48542.23982474
  -Hartree energ DENC   =    -17781.57206752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.22694699
  PAW double counting   =    101203.43497030  -101197.54552382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.08053552
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85178074 eV

  energy without entropy =     -926.85178074  energy(sigma->0) =     -926.85178074


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




 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 -71.2796       2 -71.5724       3 -71.6648       4 -71.3905       5 -71.9081
       6 -71.2967       7 -71.2796       8 -71.5724       9 -71.6648      10 -71.3904
      11 -71.9081      12 -71.2967      13 -71.2796      14 -71.5724      15 -71.6648
      16 -71.3904      17 -71.9081      18 -71.2967      19 -71.3430      20 -71.9341
      21 -71.3752      22 -71.2562      23 -71.6643      24 -71.5103      25 -71.3430
      26 -71.9341      27 -71.3752      28 -71.2562      29 -71.6643      30 -71.5103
      31 -71.3429      32 -71.9341      33 -71.3752      34 -71.2562      35 -71.6643
      36 -71.5103      37 -71.4966      38 -71.8454      39 -71.8194      40 -71.5995
      41 -72.1745      42 -71.5751      43 -71.4966      44 -71.8454      45 -71.8194
      46 -71.5995      47 -72.1745      48 -71.5751      49 -71.4966      50 -71.8454
      51 -71.8194      52 -71.5995      53 -72.1746      54 -71.5751      55 -71.4757
      56 -71.8086      57 -71.7733      58 -71.5669      59 -72.2833      60 -71.5448
      61 -71.4757      62 -71.8086      63 -71.7733      64 -71.5669      65 -72.2833
      66 -71.5449      67 -71.4757      68 -71.8086      69 -71.7733      70 -71.5669
      71 -72.2833      72 -71.5448      73 -70.9532      74 -71.1659      75 -71.0502
      76 -71.4065      77 -71.0244      78 -44.3560      79 -44.6782      80 -44.6040
      81 -44.4596      82 -45.3011      83 -44.4255      84 -44.3560      85 -44.6782
      86 -44.6040      87 -44.4596      88 -45.3011      89 -44.4255      90 -44.3560
      91 -44.6782      92 -44.6040      93 -44.4596      94 -45.3011      95 -44.4255
      96 -44.8903      97 -45.1991      98 -44.6937      99 -44.7539     100 -45.1268
     101 -44.6218     102 -44.7227     103 -45.2008     104 -44.8218     105 -44.6122
     106 -45.1414     107 -44.7703     108 -86.3125     109 -86.6521     110 -86.6184
     111 -86.4106     112 -87.0069     113 -86.3840     114 -86.3125     115 -86.6521
     116 -86.6184     117 -86.4106     118 -87.0069     119 -86.3840     120 -86.3125
     121 -86.6521     122 -86.6184     123 -86.4106     124 -87.0069     125 -86.3840
     126 -35.7811     127 -36.2465     128 -35.7362     129 -35.6804     130 -35.8095
 
 
 
 E-fermi :   2.2617     XC(G=0):  -9.9335     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4336      2.00000
      2     -36.4329      2.00000
      3     -36.4329      2.00000
      4     -36.3194      2.00000
      5     -36.3081      2.00000
      6     -36.2667      2.00000
      7     -36.2410      2.00000
      8     -35.9979      2.00000
      9     -35.9364      2.00000
     10     -35.8884      2.00000
     11     -35.8801      2.00000
     12     -35.8314      2.00000
     13     -35.8066      2.00000
     14     -35.8050      2.00000
     15     -35.8036      2.00000
     16     -35.8036      2.00000
     17     -35.7402      2.00000
     18     -35.7335      2.00000
     19     -35.7322      2.00000
     20     -35.7300      2.00000
     21     -35.7300      2.00000
     22     -35.5850      2.00000
     23     -35.5823      2.00000
     24     -35.5823      2.00000
     25     -35.5520      2.00000
     26     -35.5493      2.00000
     27     -35.5493      2.00000
     28     -35.4820      2.00000
     29     -35.4793      2.00000
     30     -35.4793      2.00000
     31     -18.6671      2.00000
     32     -18.6671      2.00000
     33     -18.6520      2.00000
     34     -18.4127      2.00000
     35     -18.3615      2.00000
     36     -18.3615      2.00000
     37     -18.3613      2.00000
     38     -18.2920      2.00000
     39     -18.2920      2.00000
     40     -18.1411      2.00000
     41     -18.1144      2.00000
     42     -18.0861      2.00000
     43     -18.0861      2.00000
     44     -18.0556      2.00000
     45     -18.0556      2.00000
     46     -18.0108      2.00000
     47     -17.9288      2.00000
     48     -17.9288      2.00000
     49     -17.7957      2.00000
     50     -17.7370      2.00000
     51     -17.7282      2.00000
     52     -17.7282      2.00000
     53     -17.5962      2.00000
     54     -17.5705      2.00000
     55     -17.5369      2.00000
     56     -17.5285      2.00000
     57     -17.5285      2.00000
     58     -17.4816      2.00000
     59     -17.4816      2.00000
     60     -17.4293      2.00000
     61     -17.4293      2.00000
     62     -17.3897      2.00000
     63     -17.3897      2.00000
     64     -17.3422      2.00000
     65     -17.2854      2.00000
     66     -17.2852      2.00000
     67     -17.2852      2.00000
     68     -17.2445      2.00000
     69     -17.2445      2.00000
     70     -17.2418      2.00000
     71     -17.2311      2.00000
     72     -17.1964      2.00000
     73     -17.1498      2.00000
     74     -17.1237      2.00000
     75     -17.1156      2.00000
     76     -17.1156      2.00000
     77     -17.0920      2.00000
     78     -17.0889      2.00000
     79     -17.0889      2.00000
     80     -17.0491      2.00000
     81     -17.0490      2.00000
     82     -17.0470      2.00000
     83     -17.0198      2.00000
     84     -17.0198      2.00000
     85     -17.0014      2.00000
     86     -17.0014      2.00000
     87     -16.9912      2.00000
     88     -16.9849      2.00000
     89     -16.9849      2.00000
     90     -16.9531      2.00000
     91     -16.9381      2.00000
     92     -16.9381      2.00000
     93     -16.9314      2.00000
     94     -16.9210      2.00000
     95     -16.9024      2.00000
     96     -16.9024      2.00000
     97     -16.8864      2.00000
     98     -16.8864      2.00000
     99     -16.8730      2.00000
    100     -16.8662      2.00000
    101     -16.8596      2.00000
    102     -16.8596      2.00000
    103     -16.8282      2.00000
    104     -16.8282      2.00000
    105     -16.8107      2.00000
    106     -16.8107      2.00000
    107     -16.8107      2.00000
    108     -16.7905      2.00000
    109     -16.7749      2.00000
    110     -16.7676      2.00000
    111     -16.7676      2.00000
    112     -16.7378      2.00000
    113     -16.7306      2.00000
    114     -16.7306      2.00000
    115     -16.7239      2.00000
    116     -16.7153      2.00000
    117     -16.7153      2.00000
    118     -16.7048      2.00000
    119     -16.7048      2.00000
    120     -16.6807      2.00000
    121     -16.6807      2.00000
    122     -16.6450      2.00000
    123     -16.6450      2.00000
    124     -16.6209      2.00000
    125     -16.6153      2.00000
    126     -16.6042      2.00000
    127     -16.6042      2.00000
    128     -16.5895      2.00000
    129     -16.5895      2.00000
    130     -16.5854      2.00000
    131     -16.5100      2.00000
    132     -16.5100      2.00000
    133     -16.4911      2.00000
    134     -16.4710      2.00000
    135     -16.4710      2.00000
    136     -16.4456      2.00000
    137     -16.3908      2.00000
    138     -16.3908      2.00000
    139     -15.8190      2.00000
    140     -15.8190      2.00000
    141     -15.7976      2.00000
    142     -15.7046      2.00000
    143     -15.7046      2.00000
    144     -15.6796      2.00000
    145     -15.5044      2.00000
    146     -15.5044      2.00000
    147     -15.5020      2.00000
    148     -15.4585      2.00000
    149     -15.4358      2.00000
    150     -15.4358      2.00000
    151     -15.4202      2.00000
    152     -15.4124      2.00000
    153     -15.4124      2.00000
    154     -15.3374      2.00000
    155     -15.3290      2.00000
    156     -15.3290      2.00000
    157     -15.2776      2.00000
    158     -15.2662      2.00000
    159     -15.2662      2.00000
    160     -15.2362      2.00000
    161     -15.2335      2.00000
    162     -15.2335      2.00000
    163     -15.2298      2.00000
    164     -15.2040      2.00000
    165     -15.2040      2.00000
    166     -15.1833      2.00000
    167     -15.1815      2.00000
    168     -15.1815      2.00000
    169     -15.1382      2.00000
    170     -15.1382      2.00000
    171     -15.1178      2.00000
    172     -15.1047      2.00000
    173     -15.1047      2.00000
    174     -15.0780      2.00000
    175     -15.0211      2.00000
    176     -15.0181      2.00000
    177     -15.0181      2.00000
    178     -14.9964      2.00000
    179     -14.9964      2.00000
    180     -14.9887      2.00000
    181     -14.9763      2.00000
    182     -14.9763      2.00000
    183     -14.9744      2.00000
    184     -14.9382      2.00000
    185     -14.9005      2.00000
    186     -14.8966      2.00000
    187     -14.8966      2.00000
    188     -14.8801      2.00000
    189     -14.8801      2.00000
    190     -14.8658      2.00000
    191     -14.8029      2.00000
    192     -14.8029      2.00000
    193     -14.7900      2.00000
    194     -14.7140      2.00000
    195     -14.6213      2.00000
    196     -14.5851      2.00000
    197     -14.5005      2.00000
    198      -5.5976      2.00000
    199      -5.3355      2.00000
    200      -5.3355      2.00000
    201      -5.2098      2.00000
    202      -5.1665      2.00000
    203      -5.0110      2.00000
    204      -5.0110      2.00000
    205      -4.9891      2.00000
    206      -4.9602      2.00000
    207      -4.9602      2.00000
    208      -4.8598      2.00000
    209      -4.7785      2.00000
    210      -4.7785      2.00000
    211      -4.7176      2.00000
    212      -4.7176      2.00000
    213      -4.6887      2.00000
    214      -4.6338      2.00000
    215      -4.6338      2.00000
    216      -3.3972      2.00000
    217      -3.3972      2.00000
    218      -3.3916      2.00000
    219      -3.2818      2.00000
    220      -3.1323      2.00000
    221      -3.1323      2.00000
    222      -3.1280      2.00000
    223      -3.1137      2.00000
    224      -3.1137      2.00000
    225      -3.0827      2.00000
    226      -3.0211      2.00000
    227      -2.9815      2.00000
    228      -2.9815      2.00000
    229      -2.9801      2.00000
    230      -2.9698      2.00000
    231      -2.9698      2.00000
    232      -2.8900      2.00000
    233      -2.8776      2.00000
    234      -2.8776      2.00000
    235      -2.8587      2.00000
    236      -2.8347      2.00000
    237      -2.8347      2.00000
    238      -2.7955      2.00000
    239      -2.7955      2.00000
    240      -2.7765      2.00000
    241      -2.7602      2.00000
    242      -2.7010      2.00000
    243      -2.7010      2.00000
    244      -2.6985      2.00000
    245      -2.6870      2.00000
    246      -2.6605      2.00000
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    248      -2.6541      2.00000
    249      -2.5989      2.00000
    250      -2.5989      2.00000
    251      -2.5846      2.00000
    252      -2.5681      2.00000
    253      -2.5681      2.00000
    254      -2.5202      2.00000
    255      -2.5110      2.00000
    256      -2.4853      2.00000
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    258      -2.4269      2.00000
    259      -2.4001      2.00000
    260      -2.4001      2.00000
    261      -2.3865      2.00000
    262      -2.3865      2.00000
    263      -2.3796      2.00000
    264      -2.3475      2.00000
    265      -2.3345      2.00000
    266      -2.3345      2.00000
    267      -2.2436      2.00000
    268      -2.2369      2.00000
    269      -2.2369      2.00000
    270      -2.2104      2.00000
    271      -2.2104      2.00000
    272      -2.1394      2.00000
    273      -1.9449      2.00000
    274      -1.6654      2.00000
    275      -1.4380      2.00000
    276      -1.3236      2.00000
    277      -1.2230      2.00000
    278      -1.2230      2.00000
    279      -1.0929      2.00000
    280      -1.0549      2.00000
    281      -0.9989      2.00000
    282      -0.9407      2.00000
    283      -0.9407      2.00000
    284      -0.9032      2.00000
    285      -0.8859      2.00000
    286      -0.8671      2.00000
    287      -0.8167      2.00000
    288      -0.8167      2.00000
    289      -0.7890      2.00000
    290      -0.7890      2.00000
    291      -0.7760      2.00000
    292      -0.7313      2.00000
    293      -0.7313      2.00000
    294      -0.7192      2.00000
    295      -0.6499      2.00000
    296      -0.6499      2.00000
    297      -0.6427      2.00000
    298      -0.6427      2.00000
    299      -0.5784      2.00000
    300      -0.5716      2.00000
    301      -0.5716      2.00000
    302      -0.5616      2.00000
    303      -0.5267      2.00000
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    305      -0.4949      2.00000
    306      -0.4785      2.00000
    307      -0.4785      2.00000
    308      -0.4545      2.00000
    309      -0.4545      2.00000
    310      -0.4447      2.00000
    311      -0.4256      2.00000
    312      -0.4009      2.00000
    313      -0.3535      2.00000
    314      -0.3535      2.00000
    315      -0.3226      2.00000
    316      -0.3226      2.00000
    317      -0.2955      2.00000
    318      -0.2955      2.00000
    319      -0.2833      2.00000
    320      -0.2833      2.00000
    321      -0.2291      2.00000
    322      -0.2291      2.00000
    323      -0.1955      2.00000
    324      -0.1875      2.00000
    325      -0.1875      2.00000
    326      -0.1611      2.00000
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    328      -0.1577      2.00000
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    331      -0.0892      2.00000
    332      -0.0892      2.00000
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    335       0.0334      2.00000
    336       0.0334      2.00000
    337       0.0728      2.00000
    338       0.0728      2.00000
    339       0.0833      2.00000
    340       0.1046      2.00000
    341       0.1433      2.00000
    342       0.1588      2.00000
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    344       0.1703      2.00000
    345       0.1995      2.00000
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    347       0.2200      2.00000
    348       0.2569      2.00000
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    350       0.2683      2.00000
    351       0.3279      2.00000
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    372       0.9273      2.00000
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    375       1.0086      2.00000
    376       1.0086      2.00000
    377       1.0148      2.00000
    378       1.0801      2.00000
    379       1.0801      2.00000
    380       1.1148      2.00000
    381       1.1148      2.00000
    382       1.1205      2.00000
    383       1.1716      2.00000
    384       1.1716      2.00000
    385       1.1933      2.00000
    386       1.1933      2.00000
    387       1.2071      2.00000
    388       1.2187      2.00000
    389       1.2253      2.00000
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    391       1.2788      2.00000
    392       1.2941      2.00000
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    395       1.3882      2.00000
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    398       1.4184      2.00000
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    400       1.4333      2.00000
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    402       1.4525      2.00000
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    429       6.0574      0.00000
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    432       7.9848      0.00000
    433       8.0000      0.00000
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    435       8.0752      0.00000
    436       8.1652      0.00000
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    456       8.8736      0.00000
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    458       8.8768      0.00000
    459       8.8997      0.00000
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    463       8.9266      0.00000
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    510       9.7278      0.00000
    511       9.7278      0.00000
    512       9.7669      0.00000
    513       9.7686      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
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      2     -36.4331      2.00000
      3     -36.4330      2.00000
      4     -36.3194      2.00000
      5     -36.3081      2.00000
      6     -36.2667      2.00000
      7     -36.2410      2.00000
      8     -35.9979      2.00000
      9     -35.9364      2.00000
     10     -35.8884      2.00000
     11     -35.8801      2.00000
     12     -35.8314      2.00000
     13     -35.8067      2.00000
     14     -35.8050      2.00000
     15     -35.8036      2.00000
     16     -35.8036      2.00000
     17     -35.7402      2.00000
     18     -35.7335      2.00000
     19     -35.7322      2.00000
     20     -35.7300      2.00000
     21     -35.7300      2.00000
     22     -35.5850      2.00000
     23     -35.5822      2.00000
     24     -35.5822      2.00000
     25     -35.5521      2.00000
     26     -35.5493      2.00000
     27     -35.5493      2.00000
     28     -35.4820      2.00000
     29     -35.4793      2.00000
     30     -35.4793      2.00000
     31     -18.7254      2.00000
     32     -18.6523      2.00000
     33     -18.5922      2.00000
     34     -18.4315      2.00000
     35     -18.3869      2.00000
     36     -18.3682      2.00000
     37     -18.3300      2.00000
     38     -18.3054      2.00000
     39     -18.2668      2.00000
     40     -18.1641      2.00000
     41     -18.1372      2.00000
     42     -18.0906      2.00000
     43     -18.0764      2.00000
     44     -18.0539      2.00000
     45     -18.0435      2.00000
     46     -18.0198      2.00000
     47     -17.9570      2.00000
     48     -17.8965      2.00000
     49     -17.7954      2.00000
     50     -17.7789      2.00000
     51     -17.7149      2.00000
     52     -17.6175      2.00000
     53     -17.5800      2.00000
     54     -17.5736      2.00000
     55     -17.5682      2.00000
     56     -17.5276      2.00000
     57     -17.5049      2.00000
     58     -17.4633      2.00000
     59     -17.4546      2.00000
     60     -17.4466      2.00000
     61     -17.4411      2.00000
     62     -17.4376      2.00000
     63     -17.3912      2.00000
     64     -17.3065      2.00000
     65     -17.2940      2.00000
     66     -17.2868      2.00000
     67     -17.2747      2.00000
     68     -17.2618      2.00000
     69     -17.2526      2.00000
     70     -17.2224      2.00000
     71     -17.2193      2.00000
     72     -17.1920      2.00000
     73     -17.1776      2.00000
     74     -17.1500      2.00000
     75     -17.1398      2.00000
     76     -17.1127      2.00000
     77     -17.0827      2.00000
     78     -17.0781      2.00000
     79     -17.0742      2.00000
     80     -17.0596      2.00000
     81     -17.0479      2.00000
     82     -17.0394      2.00000
     83     -17.0269      2.00000
     84     -17.0186      2.00000
     85     -17.0166      2.00000
     86     -17.0006      2.00000
     87     -16.9974      2.00000
     88     -16.9901      2.00000
     89     -16.9701      2.00000
     90     -16.9641      2.00000
     91     -16.9587      2.00000
     92     -16.9421      2.00000
     93     -16.9336      2.00000
     94     -16.9300      2.00000
     95     -16.9091      2.00000
     96     -16.8976      2.00000
     97     -16.8869      2.00000
     98     -16.8850      2.00000
     99     -16.8675      2.00000
    100     -16.8590      2.00000
    101     -16.8523      2.00000
    102     -16.8394      2.00000
    103     -16.8378      2.00000
    104     -16.8257      2.00000
    105     -16.8174      2.00000
    106     -16.8064      2.00000
    107     -16.8029      2.00000
    108     -16.7937      2.00000
    109     -16.7828      2.00000
    110     -16.7794      2.00000
    111     -16.7661      2.00000
    112     -16.7544      2.00000
    113     -16.7445      2.00000
    114     -16.7399      2.00000
    115     -16.7318      2.00000
    116     -16.7226      2.00000
    117     -16.7133      2.00000
    118     -16.6966      2.00000
    119     -16.6824      2.00000
    120     -16.6701      2.00000
    121     -16.6619      2.00000
    122     -16.6444      2.00000
    123     -16.6338      2.00000
    124     -16.6279      2.00000
    125     -16.6186      2.00000
    126     -16.6135      2.00000
    127     -16.5995      2.00000
    128     -16.5906      2.00000
    129     -16.5890      2.00000
    130     -16.5764      2.00000
    131     -16.5332      2.00000
    132     -16.5133      2.00000
    133     -16.4831      2.00000
    134     -16.4758      2.00000
    135     -16.4478      2.00000
    136     -16.4407      2.00000
    137     -16.4122      2.00000
    138     -16.3846      2.00000
    139     -15.8348      2.00000
    140     -15.8162      2.00000
    141     -15.7634      2.00000
    142     -15.7145      2.00000
    143     -15.6844      2.00000
    144     -15.6596      2.00000
    145     -15.5408      2.00000
    146     -15.5183      2.00000
    147     -15.5058      2.00000
    148     -15.4645      2.00000
    149     -15.4399      2.00000
    150     -15.4319      2.00000
    151     -15.4153      2.00000
    152     -15.4051      2.00000
    153     -15.3874      2.00000
    154     -15.3585      2.00000
    155     -15.3529      2.00000
    156     -15.3257      2.00000
    157     -15.2900      2.00000
    158     -15.2633      2.00000
    159     -15.2590      2.00000
    160     -15.2478      2.00000
    161     -15.2402      2.00000
    162     -15.2378      2.00000
    163     -15.2277      2.00000
    164     -15.2208      2.00000
    165     -15.2075      2.00000
    166     -15.2028      2.00000
    167     -15.1844      2.00000
    168     -15.1527      2.00000
    169     -15.1450      2.00000
    170     -15.1262      2.00000
    171     -15.1191      2.00000
    172     -15.0954      2.00000
    173     -15.0888      2.00000
    174     -15.0761      2.00000
    175     -15.0524      2.00000
    176     -15.0413      2.00000
    177     -15.0301      2.00000
    178     -15.0207      2.00000
    179     -15.0044      2.00000
    180     -14.9815      2.00000
    181     -14.9658      2.00000
    182     -14.9579      2.00000
    183     -14.9386      2.00000
    184     -14.9303      2.00000
    185     -14.9162      2.00000
    186     -14.8981      2.00000
    187     -14.8960      2.00000
    188     -14.8847      2.00000
    189     -14.8695      2.00000
    190     -14.8368      2.00000
    191     -14.8124      2.00000
    192     -14.8014      2.00000
    193     -14.7746      2.00000
    194     -14.7013      2.00000
    195     -14.6102      2.00000
    196     -14.5763      2.00000
    197     -14.5041      2.00000
    198      -5.4958      2.00000
    199      -5.4062      2.00000
    200      -5.3496      2.00000
    201      -5.1441      2.00000
    202      -5.1186      2.00000
    203      -5.0346      2.00000
    204      -5.0155      2.00000
    205      -5.0038      2.00000
    206      -4.9750      2.00000
    207      -4.9268      2.00000
    208      -4.8435      2.00000
    209      -4.8337      2.00000
    210      -4.7933      2.00000
    211      -4.7449      2.00000
    212      -4.7201      2.00000
    213      -4.7064      2.00000
    214      -4.6469      2.00000
    215      -4.5801      2.00000
    216      -3.6373      2.00000
    217      -3.4580      2.00000
    218      -3.3588      2.00000
    219      -3.3057      2.00000
    220      -3.1921      2.00000
    221      -3.1776      2.00000
    222      -3.1642      2.00000
    223      -3.1402      2.00000
    224      -3.1245      2.00000
    225      -3.0709      2.00000
    226      -3.0447      2.00000
    227      -3.0253      2.00000
    228      -3.0187      2.00000
    229      -3.0078      2.00000
    230      -2.9845      2.00000
    231      -2.9619      2.00000
    232      -2.9476      2.00000
    233      -2.9138      2.00000
    234      -2.8910      2.00000
    235      -2.8479      2.00000
    236      -2.8276      2.00000
    237      -2.8093      2.00000
    238      -2.7841      2.00000
    239      -2.7799      2.00000
    240      -2.7689      2.00000
    241      -2.7527      2.00000
    242      -2.7322      2.00000
    243      -2.7305      2.00000
    244      -2.7195      2.00000
    245      -2.6906      2.00000
    246      -2.6611      2.00000
    247      -2.6395      2.00000
    248      -2.6325      2.00000
    249      -2.6266      2.00000
    250      -2.6071      2.00000
    251      -2.5930      2.00000
    252      -2.5565      2.00000
    253      -2.5378      2.00000
    254      -2.5250      2.00000
    255      -2.4868      2.00000
    256      -2.4604      2.00000
    257      -2.4411      2.00000
    258      -2.4262      2.00000
    259      -2.4158      2.00000
    260      -2.3825      2.00000
    261      -2.3771      2.00000
    262      -2.3686      2.00000
    263      -2.3244      2.00000
    264      -2.3086      2.00000
    265      -2.2641      2.00000
    266      -2.2485      2.00000
    267      -2.2325      2.00000
    268      -2.2198      2.00000
    269      -2.1858      2.00000
    270      -2.1610      2.00000
    271      -2.1275      2.00000
    272      -2.0702      2.00000
    273      -1.9477      2.00000
    274      -1.6576      2.00000
    275      -1.3224      2.00000
    276      -1.2599      2.00000
    277      -1.1800      2.00000
    278      -1.1274      2.00000
    279      -1.1199      2.00000
    280      -1.0537      2.00000
    281      -1.0060      2.00000
    282      -0.9543      2.00000
    283      -0.9091      2.00000
    284      -0.8949      2.00000
    285      -0.8460      2.00000
    286      -0.8353      2.00000
    287      -0.8094      2.00000
    288      -0.8030      2.00000
    289      -0.7994      2.00000
    290      -0.7749      2.00000
    291      -0.7660      2.00000
    292      -0.7339      2.00000
    293      -0.7237      2.00000
    294      -0.7059      2.00000
    295      -0.6870      2.00000
    296      -0.6734      2.00000
    297      -0.6549      2.00000
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    299      -0.6032      2.00000
    300      -0.5905      2.00000
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    302      -0.5456      2.00000
    303      -0.5361      2.00000
    304      -0.5216      2.00000
    305      -0.5005      2.00000
    306      -0.4807      2.00000
    307      -0.4385      2.00000
    308      -0.4310      2.00000
    309      -0.4237      2.00000
    310      -0.4162      2.00000
    311      -0.3909      2.00000
    312      -0.3782      2.00000
    313      -0.3665      2.00000
    314      -0.3544      2.00000
    315      -0.3441      2.00000
    316      -0.3312      2.00000
    317      -0.3158      2.00000
    318      -0.3003      2.00000
    319      -0.2893      2.00000
    320      -0.2780      2.00000
    321      -0.2640      2.00000
    322      -0.2512      2.00000
    323      -0.2379      2.00000
    324      -0.2247      2.00000
    325      -0.2052      2.00000
    326      -0.1935      2.00000
    327      -0.1773      2.00000
    328      -0.1691      2.00000
    329      -0.1666      2.00000
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    331      -0.0998      2.00000
    332      -0.0612      2.00000
    333      -0.0424      2.00000
    334      -0.0384      2.00000
    335      -0.0322      2.00000
    336      -0.0125      2.00000
    337       0.0149      2.00000
    338       0.0255      2.00000
    339       0.0373      2.00000
    340       0.0721      2.00000
    341       0.1013      2.00000
    342       0.1228      2.00000
    343       0.1542      2.00000
    344       0.1650      2.00000
    345       0.1833      2.00000
    346       0.1942      2.00000
    347       0.2137      2.00000
    348       0.2285      2.00000
    349       0.2686      2.00000
    350       0.2926      2.00000
    351       0.3003      2.00000
    352       0.3385      2.00000
    353       0.3648      2.00000
    354       0.3807      2.00000
    355       0.4083      2.00000
    356       0.4329      2.00000
    357       0.4477      2.00000
    358       0.4812      2.00000
    359       0.5049      2.00000
    360       0.5132      2.00000
    361       0.6039      2.00000
    362       0.6146      2.00000
    363       0.6375      2.00000
    364       0.6590      2.00000
    365       0.6754      2.00000
    366       0.7343      2.00000
    367       0.7770      2.00000
    368       0.8374      2.00000
    369       0.8581      2.00000
    370       0.8798      2.00000
    371       0.8908      2.00000
    372       0.9452      2.00000
    373       0.9556      2.00000
    374       0.9674      2.00000
    375       1.0075      2.00000
    376       1.0411      2.00000
    377       1.0625      2.00000
    378       1.0639      2.00000
    379       1.0829      2.00000
    380       1.1204      2.00000
    381       1.1374      2.00000
    382       1.1513      2.00000
    383       1.1863      2.00000
    384       1.1928      2.00000
    385       1.2077      2.00000
    386       1.2192      2.00000
    387       1.2264      2.00000
    388       1.2339      2.00000
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    390       1.2780      2.00000
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    395       1.3511      2.00000
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    398       1.3880      2.00000
    399       1.3973      2.00000
    400       1.4170      2.00000
    401       1.4274      2.00000
    402       1.4350      2.00000
    403       1.4573      2.00000
    404       1.4655      2.00000
    405       1.4720      2.00000
    406       1.4901      2.00000
    407       1.5147      2.00000
    408       1.5308      2.00000
    409       1.5515      2.00000
    410       1.5671      2.00000
    411       1.5754      2.00000
    412       1.5833      2.00000
    413       1.5989      2.00000
    414       1.6216      2.00000
    415       1.6480      2.00000
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    428       1.9992      2.00000
    429       6.2938      0.00000
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    432       7.9066      0.00000
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    434       8.0557      0.00000
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    440       8.4114      0.00000
    441       8.4951      0.00000
    442       8.5124      0.00000
    443       8.5245      0.00000
    444       8.5720      0.00000
    445       8.6168      0.00000
    446       8.6205      0.00000
    447       8.6456      0.00000
    448       8.6575      0.00000
    449       8.6818      0.00000
    450       8.6962      0.00000
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    452       8.7923      0.00000
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    454       8.8195      0.00000
    455       8.8439      0.00000
    456       8.8604      0.00000
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    458       8.8996      0.00000
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    480       9.2869      0.00000
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    512       9.7118      0.00000
    513       9.7192      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4334      2.00000
      2     -36.4331      2.00000
      3     -36.4330      2.00000
      4     -36.3194      2.00000
      5     -36.3081      2.00000
      6     -36.2667      2.00000
      7     -36.2410      2.00000
      8     -35.9979      2.00000
      9     -35.9364      2.00000
     10     -35.8884      2.00000
     11     -35.8801      2.00000
     12     -35.8314      2.00000
     13     -35.8067      2.00000
     14     -35.8050      2.00000
     15     -35.8036      2.00000
     16     -35.8036      2.00000
     17     -35.7402      2.00000
     18     -35.7335      2.00000
     19     -35.7322      2.00000
     20     -35.7300      2.00000
     21     -35.7300      2.00000
     22     -35.5850      2.00000
     23     -35.5823      2.00000
     24     -35.5822      2.00000
     25     -35.5521      2.00000
     26     -35.5493      2.00000
     27     -35.5493      2.00000
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    209      -4.8337      2.00000
    210      -4.7933      2.00000
    211      -4.7449      2.00000
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    215      -4.5801      2.00000
    216      -3.6373      2.00000
    217      -3.4580      2.00000
    218      -3.3588      2.00000
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    220      -3.1921      2.00000
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    230      -2.9845      2.00000
    231      -2.9619      2.00000
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    235      -2.8479      2.00000
    236      -2.8276      2.00000
    237      -2.8093      2.00000
    238      -2.7841      2.00000
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    240      -2.7689      2.00000
    241      -2.7527      2.00000
    242      -2.7322      2.00000
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    244      -2.7195      2.00000
    245      -2.6906      2.00000
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    250      -2.6071      2.00000
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    266      -2.2485      2.00000
    267      -2.2325      2.00000
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    270      -2.1610      2.00000
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    324      -0.2247      2.00000
    325      -0.2052      2.00000
    326      -0.1935      2.00000
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    334      -0.0384      2.00000
    335      -0.0322      2.00000
    336      -0.0125      2.00000
    337       0.0149      2.00000
    338       0.0255      2.00000
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    340       0.0721      2.00000
    341       0.1013      2.00000
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    343       0.1542      2.00000
    344       0.1650      2.00000
    345       0.1833      2.00000
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    347       0.2137      2.00000
    348       0.2285      2.00000
    349       0.2686      2.00000
    350       0.2926      2.00000
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    353       0.3648      2.00000
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    355       0.4083      2.00000
    356       0.4329      2.00000
    357       0.4477      2.00000
    358       0.4812      2.00000
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    362       0.6146      2.00000
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    365       0.6754      2.00000
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    373       0.9556      2.00000
    374       0.9674      2.00000
    375       1.0074      2.00000
    376       1.0411      2.00000
    377       1.0625      2.00000
    378       1.0639      2.00000
    379       1.0829      2.00000
    380       1.1204      2.00000
    381       1.1374      2.00000
    382       1.1513      2.00000
    383       1.1863      2.00000
    384       1.1928      2.00000
    385       1.2077      2.00000
    386       1.2192      2.00000
    387       1.2264      2.00000
    388       1.2339      2.00000
    389       1.2478      2.00000
    390       1.2780      2.00000
    391       1.2846      2.00000
    392       1.2976      2.00000
    393       1.3231      2.00000
    394       1.3428      2.00000
    395       1.3511      2.00000
    396       1.3560      2.00000
    397       1.3711      2.00000
    398       1.3880      2.00000
    399       1.3973      2.00000
    400       1.4170      2.00000
    401       1.4274      2.00000
    402       1.4350      2.00000
    403       1.4573      2.00000
    404       1.4655      2.00000
    405       1.4720      2.00000
    406       1.4901      2.00000
    407       1.5147      2.00000
    408       1.5308      2.00000
    409       1.5515      2.00000
    410       1.5671      2.00000
    411       1.5754      2.00000
    412       1.5833      2.00000
    413       1.5989      2.00000
    414       1.6216      2.00000
    415       1.6480      2.00000
    416       1.6678      2.00000
    417       1.6801      2.00000
    418       1.6977      2.00000
    419       1.7178      2.00000
    420       1.7379      2.00000
    421       1.7556      2.00000
    422       1.7752      2.00000
    423       1.7915      2.00000
    424       1.8356      2.00000
    425       1.8878      2.00000
    426       1.9190      2.00000
    427       1.9491      2.00000
    428       1.9992      2.00000
    429       6.2938      0.00000
    430       7.7148      0.00000
    431       7.8627      0.00000
    432       7.9066      0.00000
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    434       8.0557      0.00000
    435       8.1625      0.00000
    436       8.2445      0.00000
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    438       8.3280      0.00000
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    440       8.4114      0.00000
    441       8.4951      0.00000
    442       8.5124      0.00000
    443       8.5245      0.00000
    444       8.5720      0.00000
    445       8.6168      0.00000
    446       8.6205      0.00000
    447       8.6456      0.00000
    448       8.6575      0.00000
    449       8.6818      0.00000
    450       8.6962      0.00000
    451       8.7367      0.00000
    452       8.7923      0.00000
    453       8.7981      0.00000
    454       8.8195      0.00000
    455       8.8439      0.00000
    456       8.8604      0.00000
    457       8.8773      0.00000
    458       8.8996      0.00000
    459       8.9110      0.00000
    460       8.9324      0.00000
    461       8.9438      0.00000
    462       8.9554      0.00000
    463       8.9895      0.00000
    464       9.0123      0.00000
    465       9.0279      0.00000
    466       9.0458      0.00000
    467       9.0673      0.00000
    468       9.0962      0.00000
    469       9.1130      0.00000
    470       9.1207      0.00000
    471       9.1347      0.00000
    472       9.1518      0.00000
    473       9.1703      0.00000
    474       9.1808      0.00000
    475       9.2017      0.00000
    476       9.2246      0.00000
    477       9.2286      0.00000
    478       9.2385      0.00000
    479       9.2585      0.00000
    480       9.2869      0.00000
    481       9.2935      0.00000
    482       9.3064      0.00000
    483       9.3151      0.00000
    484       9.3287      0.00000
    485       9.3543      0.00000
    486       9.3610      0.00000
    487       9.3723      0.00000
    488       9.3866      0.00000
    489       9.4101      0.00000
    490       9.4193      0.00000
    491       9.4359      0.00000
    492       9.4446      0.00000
    493       9.4703      0.00000
    494       9.4929      0.00000
    495       9.5020      0.00000
    496       9.5132      0.00000
    497       9.5177      0.00000
    498       9.5334      0.00000
    499       9.5388      0.00000
    500       9.5613      0.00000
    501       9.5666      0.00000
    502       9.5757      0.00000
    503       9.5889      0.00000
    504       9.6115      0.00000
    505       9.6199      0.00000
    506       9.6309      0.00000
    507       9.6482      0.00000
    508       9.6554      0.00000
    509       9.6630      0.00000
    510       9.6867      0.00000
    511       9.6874      0.00000
    512       9.7118      0.00000
    513       9.7192      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
 12.340 -15.028   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.028  18.321  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.520   0.026   0.020  10.242  -0.035  -0.027
 -0.065   0.083   0.026  -8.598  -0.053  -0.035  10.347   0.071
 -0.043   0.054   0.020  -0.053  -8.550  -0.027   0.071  10.283
 -0.029   0.037  10.242  -0.035  -0.027 -12.161   0.047   0.036
  0.082  -0.105  -0.035  10.347   0.071   0.047 -12.302  -0.095
  0.054  -0.069  -0.027   0.071  10.283   0.036  -0.095 -12.216
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.152  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16632.81186-16632.81902-15277.06665    -0.00303    -0.00282    -0.00115
  Hartree  5687.42698  5687.42096  6406.72860    -0.00031    -0.00087    -0.00050
  E(xc)   -4017.16166 -4017.16182 -4012.26610    -0.00012    -0.00000    -0.00000
  Local   -2184.82812 -2184.81745 -4199.59962     0.00042     0.00349     0.00173
  n-local -2152.72763 -2152.72695 -2169.27200     0.00114    -0.00010    -0.00002
  augment  1156.31260  1156.31469  1158.76417     0.00091     0.00001    -0.00001
  Kinetic 14973.78285 14973.78168 14923.47508    -0.00034     0.00029    -0.00005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.02705   -50.02812   -49.25673    -0.00133    -0.00001    -0.00001
  in kB     -48.92010   -48.92114   -48.16683    -0.00130    -0.00001    -0.00001
  external pressure =      -48.67 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.442E+01 0.107E+03   -.111E+03 0.506E+01 -.134E+03   0.175E+02 -.948E+01 0.267E+02   0.154E-04 -.229E-04 0.187E-03
   0.976E+02 0.106E+02 0.708E+02   -.116E+03 -.216E+01 -.982E+02   0.185E+02 -.847E+01 0.274E+02   0.207E-03 -.224E-03 0.676E-03
   0.131E+03 0.156E+02 0.129E+03   -.148E+03 -.529E+01 -.154E+03   0.172E+02 -.104E+02 0.256E+02   0.457E-03 -.338E-03 0.255E-03
   -.866E+02 0.261E+01 -.126E+03   0.103E+03 -.137E+02 0.153E+03   -.159E+02 0.110E+02 -.267E+02   -.127E-03 -.110E-04 0.555E-04
   -.153E+03 -.111E+02 -.743E+02   0.171E+03 0.147E+01 0.102E+03   -.181E+02 0.966E+01 -.278E+02   0.531E-03 -.103E-03 0.548E-04
   -.876E+02 -.174E+01 -.897E+02   0.104E+03 -.878E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   -.642E-05 -.435E-04 -.110E-03
   -.507E+02 0.790E+02 0.107E+03   0.513E+02 -.989E+02 -.134E+03   -.526E+00 0.199E+02 0.267E+02   0.128E-04 0.248E-04 0.186E-03
   -.580E+02 0.792E+02 0.708E+02   0.599E+02 -.995E+02 -.982E+02   -.192E+01 0.203E+02 0.274E+02   0.906E-04 0.290E-03 0.673E-03
   -.790E+02 0.106E+03 0.129E+03   0.786E+02 -.126E+03 -.154E+03   0.386E+00 0.201E+02 0.256E+02   0.645E-04 0.563E-03 0.253E-03
   0.411E+02 -.763E+02 -.126E+03   -.395E+02 0.956E+02 0.153E+03   -.161E+01 -.193E+02 -.267E+02   0.732E-04 -.106E-03 0.547E-04
   0.859E+02 -.127E+03 -.743E+02   -.866E+02 0.147E+03 0.102E+03   0.659E+00 -.205E+02 -.278E+02   -.173E-03 0.510E-03 0.581E-04
   0.453E+02 -.750E+02 -.897E+02   -.445E+02 0.946E+02 0.117E+03   -.823E+00 -.196E+02 -.276E+02   0.410E-04 0.164E-04 -.110E-03
   -.431E+02 -.834E+02 0.107E+03   0.600E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   -.277E-04 -.213E-05 0.187E-03
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   0.549E-04 0.835E-05 -.788E+02   -.692E-04 -.105E-04 0.867E+02   0.145E-04 0.145E-05 -.786E+01   -.209E-06 -.529E-07 0.212E-04
   -.557E-04 -.149E-03 -.955E+02   0.773E-04 0.150E-03 0.103E+03   -.218E-04 -.974E-06 -.786E+01   -.183E-06 0.993E-07 0.171E-03
   0.419E-04 0.890E-04 -.733E+02   -.499E-04 -.100E-03 0.811E+02   0.889E-05 0.111E-04 -.785E+01   -.949E-08 0.721E-07 -.594E-04
   -.460E-04 -.834E-04 -.763E+02   0.639E-04 0.867E-04 0.842E+02   -.170E-04 -.314E-05 -.785E+01   -.741E-07 -.626E-07 0.672E-05
   -.564E-04 -.753E-04 -.653E+02   0.703E-04 0.747E-04 0.731E+02   -.175E-04 0.177E-05 -.786E+01   0.692E-08 -.624E-07 0.595E-04
 -----------------------------------------------------------------------------------------------
   0.178E-03 0.826E-03 -.123E+03   0.180E-12 -.354E-12 0.668E-12   -.172E-03 -.788E-03 0.123E+03   0.755E-05 -.429E-05 -.410E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84148      0.68368      0.42274        -0.000464     -0.000609     -0.001323
      2.82411      0.65072      7.35640        -0.002752      0.001403     -0.000506
      2.91752      0.71477     14.23154         0.002927      0.003938      0.000677
      1.86232      7.53196      6.38073        -0.000264     -0.000807      0.003742
      2.10526      7.59840     13.26868         0.003738      0.005671     -0.003019
      1.88307      7.55037     20.19980         0.002128      0.002731      0.000101
      7.53935      2.11895      0.42274         0.000757     -0.000083     -0.001297
      7.57657      2.12038      7.35640         0.000157     -0.003090     -0.000521
      7.47439      2.16926     14.23154        -0.004885      0.000562      0.000667
     -2.67796      6.11924      6.38074         0.000836      0.000166      0.003721
     -2.85697      6.29642     13.26868        -0.006764      0.000384     -0.003026
     -2.70428      6.12802     20.19980        -0.003427      0.000443      0.000042
      3.94742      5.46978      0.42274        -0.000304      0.000703     -0.001304
      3.92757      5.50131      7.35640         0.002604      0.001696     -0.000541
      3.93633      5.38838     14.23154         0.001956     -0.004501      0.000677
      0.81564      2.89361      6.38073        -0.000556      0.000639      0.003727
      0.75170      2.65000     13.26867         0.003064     -0.006045     -0.003065
      0.82120      2.86643     20.19980         0.001294     -0.003220      0.000114
      1.94682      7.59492      3.88100        -0.003379      0.004559      0.002690
      2.13400      7.62390     10.80487        -0.007131      0.000954      0.001172
      1.92983      7.58038     17.69794        -0.002611     -0.000719     -0.001366
      2.90514      0.72682      2.92437        -0.000266      0.000190     -0.001605
      2.97397      0.75134      9.85836         0.006715      0.003427     -0.000889
      2.90471      0.69426     16.73630         0.002526      0.005073      0.003640
     -2.77474      6.16096      3.88101        -0.002260     -0.005185      0.002655
     -2.89342      6.30856     10.80487         0.002763     -0.006692      0.001213
     -2.75364      6.15350     17.69794         0.001932     -0.001874     -0.001416
      7.47014      2.15252      2.92437        -0.000038     -0.000333     -0.001596
      7.41449      2.19987      9.85837        -0.006333      0.004132     -0.000926
      7.49856      2.16842     16.73630        -0.005660     -0.000339      0.003632
      0.82791      2.78894      3.88100         0.005646      0.000656      0.002703
      0.75942      2.61236     10.80486         0.004394      0.005718      0.001179
      0.82381      2.81094     17.69794         0.000677      0.002619     -0.001366
      3.95294      5.39308      2.92437         0.000311      0.000140     -0.001586
      3.93977      5.32120      9.85837        -0.000431     -0.007553     -0.000943
      3.92497      5.40973     16.73630         0.003134     -0.004725      0.003645
     -0.84690      4.02807      1.67073        -0.000886      0.001106     -0.001611
     -0.85735      4.04770      8.61445         0.000839     -0.002524      0.000659
     -0.86072      4.05370     15.46256         0.000538     -0.001986     -0.001052
      5.61942      4.25157      5.13402        -0.000273      0.002159      0.000503
      5.58054      4.30964     12.03930         0.005617     -0.000022     -0.000631
      5.61994      4.24983     18.94496         0.000806      0.000887     -0.002123
      1.71112      5.52493      1.67073        -0.000524     -0.001316     -0.001617
      1.69935      5.50607      8.61445         0.001752      0.002002      0.000658
      1.69583      5.50016     15.46256         0.001430      0.001475     -0.001056
      3.06048      2.74078      5.13402        -0.001689     -0.001328      0.000511
      3.02963      2.67807     12.03930        -0.002803      0.004866     -0.000636
      3.06172      2.74211     18.94495        -0.001148      0.000234     -0.002117
     -0.86422      6.99182      1.67073         0.001402      0.000198     -0.001618
     -0.84199      6.99105      8.61445        -0.002600      0.000513      0.000665
     -0.83512      6.99096     15.46256        -0.001982      0.000489     -0.001054
      5.64834      1.28006      5.13402         0.001997     -0.000790      0.000509
      5.71807      1.28470     12.03930        -0.002828     -0.004771     -0.000638
      5.64657      1.28048     18.94496         0.000362     -0.001101     -0.002115
      5.02727      1.03014      1.62926         0.001751     -0.000389      0.000052
      5.04620      1.02920      8.50678         0.005474     -0.000523     -0.000616
      5.06075      1.02845     15.48559         0.006540     -0.000356     -0.003990
     -0.25049      7.24448      5.07605        -0.003531     -0.000155      0.001148
     -0.06463      7.22425     12.01680         0.001831     -0.003144      0.006228
     -0.24780      7.24247     18.91318        -0.001568      0.001062      0.000712
      6.14639      3.83866      1.62926        -0.000558      0.001716      0.000058
      6.13774      3.85553      8.50677        -0.002306      0.005014     -0.000621
      6.13111      3.86852     15.48559        -0.002993      0.005862     -0.003987
     -1.37259      4.43324      5.07604         0.001927     -0.002994      0.001143
     -1.44799      4.60432     12.01680         0.001923      0.003092      0.006231
     -1.37219      4.43658     18.91318        -0.000103     -0.001914      0.000707
      3.15458      3.40359      1.62926        -0.001212     -0.001315      0.000054
      3.14430      3.38767      8.50677        -0.003190     -0.004478     -0.000623
      3.13636      3.37544     15.48558        -0.003578     -0.005487     -0.003993
      1.62306      4.86709      5.07604         0.001634      0.003173      0.001150
      1.51262      4.71626     12.01680        -0.003638      0.000115      0.006231
      1.61998      4.86578     18.91318         0.001698      0.000806      0.000711
      0.00000     -0.00000      1.89612        -0.000001     -0.000000      0.002448
     -4.77608      8.27241     15.82884        -0.000000     -0.000002      0.004089
     -0.00000      0.00000      5.36924        -0.000001     -0.000002      0.008083
      0.00000     -0.00000      8.76424        -0.000000      0.000001      0.022402
     -0.00000      0.00000     19.15609        -0.000001      0.000003     -0.001522
      1.19612      2.07017      1.65118         0.000996      0.001750      0.000732
      1.19249      2.05821      8.50704        -0.002274     -0.005299      0.005193
      1.19328      2.02418     15.53242         0.000660     -0.001750     -0.003165
      3.58182      6.20154      5.08729        -0.000573     -0.000046      0.000724
      3.48200      5.90612     12.03685         0.001358     -0.002958      0.000935
      3.57634      6.19685     18.95240        -0.001488     -0.001162     -0.002020
      7.16128      0.00078      1.65118        -0.002013     -0.000012      0.000730
      7.17345      0.00361      8.50704         0.005723      0.000681      0.005197
      7.20253      0.02132     15.53242         0.001184      0.001450     -0.003159
      2.39055      0.00117      5.08730         0.000328     -0.000472      0.000723
      2.69631      0.06244     12.03685         0.001892      0.002643      0.000937
      2.39735     -0.00123     18.95240         0.001743     -0.000705     -0.002014
     -3.58132      6.20146      1.65118         0.001016     -0.001736      0.000725
     -3.58986      6.21058      8.50704        -0.003448      0.004618      0.005203
     -3.61973      6.22691     15.53242        -0.001850      0.000305     -0.003165
     -1.19629      2.06969      5.08729         0.000250      0.000520      0.000725
     -1.40223      2.30386     12.03685        -0.003231      0.000307      0.000937
     -1.19761      2.07678     18.95240        -0.000261      0.001864     -0.002023
     -0.00000      5.51494      6.81477        -0.000003      0.000000      0.003683
      0.00000      5.51494     13.80640        -0.000000      0.000009     -0.004082
     -0.00000      5.51494     20.67992        -0.000002      0.000001     -0.000460
      4.77608      2.75746      6.78399        -0.000000     -0.000004      0.002342
      4.77608      2.75747     13.79937        -0.000004      0.000003     -0.000881
      4.77608      2.75747     20.66030        -0.000001     -0.000000     -0.008531
      4.77608      2.75747      3.37568        -0.000002     -0.000002      0.005800
      4.77608      2.75747     10.24273        -0.000002      0.000006     -0.001113
      4.77608      2.75747     17.25686        -0.000004     -0.000001     -0.002850
      0.00000      5.51494      3.35499         0.000000     -0.000002      0.000468
      0.00000      5.51494     10.25189        -0.000002      0.000005      0.008648
     -0.00000      5.51494     17.22044         0.000009     -0.000001     -0.001567
      3.67342      0.25064      1.66186        -0.003926      0.000655      0.001650
      3.69465      0.24921      8.57280        -0.000810      0.002273     -0.004884
      3.70787      0.24988     15.49187        -0.002574      0.001652      0.007921
      1.10473      8.01982      5.11299         0.006536      0.002259     -0.009874
      1.27855      8.04009     12.03277        -0.004781      0.004622     -0.002776
      1.10658      8.02049     18.94295         0.002295      0.003598      0.001126
      7.49839      3.05595      1.66186         0.001439     -0.003732      0.001606
      7.48901      3.07505      8.57280        -0.001522     -0.001855     -0.004818
      7.48181      3.08617     15.49187        -0.000061     -0.003054      0.007932
     -2.72166      5.21923      5.11299        -0.005308      0.004491     -0.009806
     -2.82612      5.35962     12.03277        -0.001832     -0.006382     -0.002817
     -2.72317      5.22049     18.94295        -0.004343      0.000189      0.001245
      3.15643      4.96581      1.66186         0.002524      0.003062      0.001612
      3.14458      4.94814      8.57280         0.002395     -0.000414     -0.004778
      3.13855      4.93635     15.49187         0.002693      0.001419      0.007921
      1.61693      3.30577      5.11299        -0.001328     -0.006861     -0.009870
      1.54757      3.14511     12.03277         0.006466      0.001608     -0.002739
      1.61658      3.30383     18.94295         0.001994     -0.003748      0.001116
     -0.00000     -0.00000      6.34740        -0.000000     -0.000001     -0.013443
      0.00000     -0.00000      9.74000        -0.000000      0.000000     -0.011205
     -0.00000     -0.00000     20.13502         0.000001     -0.000000      0.001089
     -4.77607      8.27241      2.87453         0.000001     -0.000000     -0.003689
     -4.77607      8.27241     16.80870        -0.000004      0.000001     -0.004226
 -----------------------------------------------------------------------------------
    total drift:                                0.000013      0.000033      0.022634


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85178074 eV

  energy  without entropy=     -926.85178074  energy(sigma->0) =     -926.85178074
 
 d Force = 0.5792625E-05[ 0.299E-05, 0.859E-05]  d Energy = 0.6621267E-05-0.829E-06
 d Force =-0.2424043E+00[-0.242E+00,-0.242E+00]  d Ewald  =-0.2424043E+00-0.800E-10


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60880.12 KBytes
  max/ min on nodes  :       5699.88       4748.84

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    6.96: real time    7.00


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4122
 total energy-change (2. order) : 0.1752365E-04  (-0.5209323E-02)
 number of electron     856.0000015 magnetization 
 augmentation part      122.1721112 magnetization 

 Broyden mixing:
  rms(total) = 0.54150E-02    rms(broyden)= 0.53831E-02
  rms(prec ) = 0.54882E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48541.46807273
  -Hartree energ DENC   =    -17782.17933910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23298438
  PAW double counting   =    101203.52622851  -101197.63683550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.25098237
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85176325 eV

  energy without entropy =     -926.85176325  energy(sigma->0) =     -926.85176325


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




----------------------------------------- Iteration   52(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.26: real time    0.26
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.15: real time    1.16

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.1152760E-03  (-0.1334928E-03)
 number of electron     856.0000015 magnetization 
 augmentation part      122.1719438 magnetization 

 Broyden mixing:
  rms(total) = 0.21738E-02    rms(broyden)= 0.21642E-02
  rms(prec ) = 0.22825E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9596
  0.9596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48541.46807273
  -Hartree energ DENC   =    -17782.26265384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23887991
  PAW double counting   =    101208.78988966  -101202.90097362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.17320146
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85187852 eV

  energy without entropy =     -926.85187852  energy(sigma->0) =     -926.85187852


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




----------------------------------------- Iteration   52(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.21: real time    1.22

 eigenvalue-minimisations  :  4630
 total energy-change (2. order) : 0.1129587E-04  (-0.3899601E-05)
 number of electron     856.0000015 magnetization 
 augmentation part      122.1720327 magnetization 

 Broyden mixing:
  rms(total) = 0.13440E-02    rms(broyden)= 0.13429E-02
  rms(prec ) = 0.14177E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6243
  1.0262  2.2224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48541.46807273
  -Hartree energ DENC   =    -17782.26986843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23904159
  PAW double counting   =    101209.93674323  -101204.04909933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.16486512
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85186723 eV

  energy without entropy =     -926.85186723  energy(sigma->0) =     -926.85186723


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




----------------------------------------- Iteration   52(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.66: real time    0.67
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.07: real time    1.08

 eigenvalue-minimisations  :  3745
 total energy-change (2. order) : 0.6484042E-06  (-0.3081413E-05)
 number of electron     856.0000015 magnetization 
 augmentation part      122.1722364 magnetization 

 Broyden mixing:
  rms(total) = 0.46962E-03    rms(broyden)= 0.46890E-03
  rms(prec ) = 0.49778E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3416
  2.1044  0.9601  0.9601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48541.46807273
  -Hartree energ DENC   =    -17782.27702664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23889482
  PAW double counting   =    101211.59544966  -101205.71007488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.15529037
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85186658 eV

  energy without entropy =     -926.85186658  energy(sigma->0) =     -926.85186658


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




----------------------------------------- Iteration   52(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.46: real time    0.47
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.82: real time    0.82

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) : 0.8996285E-06  (-0.1568174E-06)
 number of electron     856.0000015 magnetization 
 augmentation part      122.1722364 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48541.46807273
  -Hartree energ DENC   =    -17782.28241369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23931997
  PAW double counting   =    101211.75626597  -101205.87109241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.15012634
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85186568 eV

  energy without entropy =     -926.85186568  energy(sigma->0) =     -926.85186568


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




 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 -71.2797       2 -71.5723       3 -71.6636       4 -71.3893       5 -71.9078
       6 -71.2971       7 -71.2797       8 -71.5723       9 -71.6636      10 -71.3893
      11 -71.9078      12 -71.2971      13 -71.2797      14 -71.5722      15 -71.6636
      16 -71.3893      17 -71.9078      18 -71.2971      19 -71.3450      20 -71.9344
      21 -71.3750      22 -71.2570      23 -71.6639      24 -71.5108      25 -71.3449
      26 -71.9344      27 -71.3750      28 -71.2570      29 -71.6639      30 -71.5108
      31 -71.3449      32 -71.9344      33 -71.3750      34 -71.2570      35 -71.6639
      36 -71.5108      37 -71.4969      38 -71.8445      39 -71.8188      40 -71.5998
      41 -72.1753      42 -71.5757      43 -71.4969      44 -71.8445      45 -71.8188
      46 -71.5998      47 -72.1753      48 -71.5757      49 -71.4969      50 -71.8445
      51 -71.8188      52 -71.5998      53 -72.1753      54 -71.5757      55 -71.4755
      56 -71.8080      57 -71.7723      58 -71.5662      59 -72.2833      60 -71.5447
      61 -71.4755      62 -71.8080      63 -71.7723      64 -71.5662      65 -72.2833
      66 -71.5447      67 -71.4755      68 -71.8080      69 -71.7723      70 -71.5662
      71 -72.2833      72 -71.5447      73 -70.9538      74 -71.1662      75 -71.0511
      76 -71.4063      77 -71.0250      78 -44.3566      79 -44.6781      80 -44.6040
      81 -44.4601      82 -45.3021      83 -44.4256      84 -44.3566      85 -44.6781
      86 -44.6039      87 -44.4601      88 -45.3021      89 -44.4256      90 -44.3566
      91 -44.6781      92 -44.6039      93 -44.4601      94 -45.3021      95 -44.4256
      96 -44.8895      97 -45.1981      98 -44.6937      99 -44.7530     100 -45.1265
     101 -44.6218     102 -44.7230     103 -45.2006     104 -44.8210     105 -44.6125
     106 -45.1417     107 -44.7701     108 -86.3126     109 -86.6513     110 -86.6172
     111 -86.4106     112 -87.0073     113 -86.3840     114 -86.3126     115 -86.6513
     116 -86.6172     117 -86.4106     118 -87.0073     119 -86.3840     120 -86.3126
     121 -86.6513     122 -86.6172     123 -86.4106     124 -87.0073     125 -86.3840
     126 -35.7864     127 -36.2538     128 -35.7365     129 -35.6823     130 -35.8116
 
 
 
 E-fermi :   2.2615     XC(G=0):  -9.9334     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4345      2.00000
      2     -36.4338      2.00000
      3     -36.4338      2.00000
      4     -36.3185      2.00000
      5     -36.3079      2.00000
      6     -36.2669      2.00000
      7     -36.2407      2.00000
      8     -35.9971      2.00000
      9     -35.9357      2.00000
     10     -35.8882      2.00000
     11     -35.8793      2.00000
     12     -35.8316      2.00000
     13     -35.8066      2.00000
     14     -35.8050      2.00000
     15     -35.8036      2.00000
     16     -35.8036      2.00000
     17     -35.7402      2.00000
     18     -35.7334      2.00000
     19     -35.7325      2.00000
     20     -35.7299      2.00000
     21     -35.7299      2.00000
     22     -35.5854      2.00000
     23     -35.5827      2.00000
     24     -35.5827      2.00000
     25     -35.5522      2.00000
     26     -35.5494      2.00000
     27     -35.5494      2.00000
     28     -35.4826      2.00000
     29     -35.4799      2.00000
     30     -35.4799      2.00000
     31     -18.6668      2.00000
     32     -18.6668      2.00000
     33     -18.6517      2.00000
     34     -18.4127      2.00000
     35     -18.3615      2.00000
     36     -18.3615      2.00000
     37     -18.3615      2.00000
     38     -18.2922      2.00000
     39     -18.2922      2.00000
     40     -18.1411      2.00000
     41     -18.1146      2.00000
     42     -18.0863      2.00000
     43     -18.0863      2.00000
     44     -18.0559      2.00000
     45     -18.0559      2.00000
     46     -18.0111      2.00000
     47     -17.9291      2.00000
     48     -17.9291      2.00000
     49     -17.7958      2.00000
     50     -17.7374      2.00000
     51     -17.7287      2.00000
     52     -17.7287      2.00000
     53     -17.5964      2.00000
     54     -17.5707      2.00000
     55     -17.5364      2.00000
     56     -17.5287      2.00000
     57     -17.5287      2.00000
     58     -17.4815      2.00000
     59     -17.4815      2.00000
     60     -17.4290      2.00000
     61     -17.4290      2.00000
     62     -17.3899      2.00000
     63     -17.3899      2.00000
     64     -17.3422      2.00000
     65     -17.2857      2.00000
     66     -17.2851      2.00000
     67     -17.2851      2.00000
     68     -17.2446      2.00000
     69     -17.2446      2.00000
     70     -17.2420      2.00000
     71     -17.2312      2.00000
     72     -17.1962      2.00000
     73     -17.1498      2.00000
     74     -17.1238      2.00000
     75     -17.1152      2.00000
     76     -17.1152      2.00000
     77     -17.0920      2.00000
     78     -17.0887      2.00000
     79     -17.0887      2.00000
     80     -17.0490      2.00000
     81     -17.0490      2.00000
     82     -17.0469      2.00000
     83     -17.0198      2.00000
     84     -17.0198      2.00000
     85     -17.0013      2.00000
     86     -17.0013      2.00000
     87     -16.9914      2.00000
     88     -16.9848      2.00000
     89     -16.9848      2.00000
     90     -16.9532      2.00000
     91     -16.9381      2.00000
     92     -16.9381      2.00000
     93     -16.9320      2.00000
     94     -16.9212      2.00000
     95     -16.9024      2.00000
     96     -16.9024      2.00000
     97     -16.8863      2.00000
     98     -16.8863      2.00000
     99     -16.8731      2.00000
    100     -16.8663      2.00000
    101     -16.8595      2.00000
    102     -16.8595      2.00000
    103     -16.8285      2.00000
    104     -16.8285      2.00000
    105     -16.8109      2.00000
    106     -16.8108      2.00000
    107     -16.8108      2.00000
    108     -16.7905      2.00000
    109     -16.7749      2.00000
    110     -16.7677      2.00000
    111     -16.7677      2.00000
    112     -16.7379      2.00000
    113     -16.7308      2.00000
    114     -16.7308      2.00000
    115     -16.7239      2.00000
    116     -16.7155      2.00000
    117     -16.7155      2.00000
    118     -16.7049      2.00000
    119     -16.7049      2.00000
    120     -16.6809      2.00000
    121     -16.6809      2.00000
    122     -16.6452      2.00000
    123     -16.6452      2.00000
    124     -16.6212      2.00000
    125     -16.6157      2.00000
    126     -16.6047      2.00000
    127     -16.6047      2.00000
    128     -16.5899      2.00000
    129     -16.5899      2.00000
    130     -16.5856      2.00000
    131     -16.5103      2.00000
    132     -16.5103      2.00000
    133     -16.4914      2.00000
    134     -16.4712      2.00000
    135     -16.4712      2.00000
    136     -16.4460      2.00000
    137     -16.3912      2.00000
    138     -16.3912      2.00000
    139     -15.8194      2.00000
    140     -15.8194      2.00000
    141     -15.7977      2.00000
    142     -15.7044      2.00000
    143     -15.7044      2.00000
    144     -15.6796      2.00000
    145     -15.5039      2.00000
    146     -15.5039      2.00000
    147     -15.5015      2.00000
    148     -15.4583      2.00000
    149     -15.4353      2.00000
    150     -15.4353      2.00000
    151     -15.4201      2.00000
    152     -15.4122      2.00000
    153     -15.4122      2.00000
    154     -15.3371      2.00000
    155     -15.3287      2.00000
    156     -15.3287      2.00000
    157     -15.2782      2.00000
    158     -15.2663      2.00000
    159     -15.2663      2.00000
    160     -15.2360      2.00000
    161     -15.2340      2.00000
    162     -15.2340      2.00000
    163     -15.2304      2.00000
    164     -15.2040      2.00000
    165     -15.2040      2.00000
    166     -15.1836      2.00000
    167     -15.1818      2.00000
    168     -15.1818      2.00000
    169     -15.1382      2.00000
    170     -15.1382      2.00000
    171     -15.1181      2.00000
    172     -15.1052      2.00000
    173     -15.1052      2.00000
    174     -15.0782      2.00000
    175     -15.0222      2.00000
    176     -15.0186      2.00000
    177     -15.0186      2.00000
    178     -14.9961      2.00000
    179     -14.9961      2.00000
    180     -14.9892      2.00000
    181     -14.9759      2.00000
    182     -14.9759      2.00000
    183     -14.9751      2.00000
    184     -14.9386      2.00000
    185     -14.9019      2.00000
    186     -14.8974      2.00000
    187     -14.8974      2.00000
    188     -14.8803      2.00000
    189     -14.8803      2.00000
    190     -14.8661      2.00000
    191     -14.8036      2.00000
    192     -14.8036      2.00000
    193     -14.7908      2.00000
    194     -14.7149      2.00000
    195     -14.6234      2.00000
    196     -14.5856      2.00000
    197     -14.5016      2.00000
    198      -5.5978      2.00000
    199      -5.3358      2.00000
    200      -5.3358      2.00000
    201      -5.2092      2.00000
    202      -5.1662      2.00000
    203      -5.0103      2.00000
    204      -5.0103      2.00000
    205      -4.9889      2.00000
    206      -4.9594      2.00000
    207      -4.9594      2.00000
    208      -4.8597      2.00000
    209      -4.7785      2.00000
    210      -4.7785      2.00000
    211      -4.7176      2.00000
    212      -4.7176      2.00000
    213      -4.6888      2.00000
    214      -4.6339      2.00000
    215      -4.6339      2.00000
    216      -3.3973      2.00000
    217      -3.3973      2.00000
    218      -3.3915      2.00000
    219      -3.2819      2.00000
    220      -3.1319      2.00000
    221      -3.1319      2.00000
    222      -3.1280      2.00000
    223      -3.1135      2.00000
    224      -3.1135      2.00000
    225      -3.0825      2.00000
    226      -3.0210      2.00000
    227      -2.9814      2.00000
    228      -2.9814      2.00000
    229      -2.9803      2.00000
    230      -2.9697      2.00000
    231      -2.9697      2.00000
    232      -2.8903      2.00000
    233      -2.8777      2.00000
    234      -2.8777      2.00000
    235      -2.8588      2.00000
    236      -2.8348      2.00000
    237      -2.8348      2.00000
    238      -2.7956      2.00000
    239      -2.7956      2.00000
    240      -2.7765      2.00000
    241      -2.7599      2.00000
    242      -2.7009      2.00000
    243      -2.7008      2.00000
    244      -2.6986      2.00000
    245      -2.6872      2.00000
    246      -2.6604      2.00000
    247      -2.6604      2.00000
    248      -2.6541      2.00000
    249      -2.5985      2.00000
    250      -2.5985      2.00000
    251      -2.5847      2.00000
    252      -2.5680      2.00000
    253      -2.5680      2.00000
    254      -2.5202      2.00000
    255      -2.5112      2.00000
    256      -2.4854      2.00000
    257      -2.4854      2.00000
    258      -2.4275      2.00000
    259      -2.4003      2.00000
    260      -2.4003      2.00000
    261      -2.3866      2.00000
    262      -2.3866      2.00000
    263      -2.3798      2.00000
    264      -2.3478      2.00000
    265      -2.3347      2.00000
    266      -2.3347      2.00000
    267      -2.2439      2.00000
    268      -2.2371      2.00000
    269      -2.2371      2.00000
    270      -2.2107      2.00000
    271      -2.2107      2.00000
    272      -2.1402      2.00000
    273      -1.9460      2.00000
    274      -1.6664      2.00000
    275      -1.4377      2.00000
    276      -1.3234      2.00000
    277      -1.2233      2.00000
    278      -1.2233      2.00000
    279      -1.0927      2.00000
    280      -1.0545      2.00000
    281      -0.9988      2.00000
    282      -0.9405      2.00000
    283      -0.9405      2.00000
    284      -0.9032      2.00000
    285      -0.8862      2.00000
    286      -0.8672      2.00000
    287      -0.8166      2.00000
    288      -0.8166      2.00000
    289      -0.7889      2.00000
    290      -0.7889      2.00000
    291      -0.7758      2.00000
    292      -0.7310      2.00000
    293      -0.7310      2.00000
    294      -0.7191      2.00000
    295      -0.6498      2.00000
    296      -0.6498      2.00000
    297      -0.6429      2.00000
    298      -0.6429      2.00000
    299      -0.5784      2.00000
    300      -0.5715      2.00000
    301      -0.5715      2.00000
    302      -0.5617      2.00000
    303      -0.5265      2.00000
    304      -0.5265      2.00000
    305      -0.4949      2.00000
    306      -0.4785      2.00000
    307      -0.4785      2.00000
    308      -0.4545      2.00000
    309      -0.4545      2.00000
    310      -0.4450      2.00000
    311      -0.4259      2.00000
    312      -0.4011      2.00000
    313      -0.3535      2.00000
    314      -0.3535      2.00000
    315      -0.3226      2.00000
    316      -0.3226      2.00000
    317      -0.2957      2.00000
    318      -0.2957      2.00000
    319      -0.2835      2.00000
    320      -0.2835      2.00000
    321      -0.2293      2.00000
    322      -0.2293      2.00000
    323      -0.1955      2.00000
    324      -0.1875      2.00000
    325      -0.1875      2.00000
    326      -0.1612      2.00000
    327      -0.1612      2.00000
    328      -0.1575      2.00000
    329      -0.1347      2.00000
    330      -0.1347      2.00000
    331      -0.0894      2.00000
    332      -0.0894      2.00000
    333      -0.0542      2.00000
    334      -0.0328      2.00000
    335       0.0335      2.00000
    336       0.0335      2.00000
    337       0.0728      2.00000
    338       0.0728      2.00000
    339       0.0834      2.00000
    340       0.1046      2.00000
    341       0.1433      2.00000
    342       0.1590      2.00000
    343       0.1590      2.00000
    344       0.1701      2.00000
    345       0.1996      2.00000
    346       0.1996      2.00000
    347       0.2195      2.00000
    348       0.2567      2.00000
    349       0.2567      2.00000
    350       0.2683      2.00000
    351       0.3278      2.00000
    352       0.3278      2.00000
    353       0.3488      2.00000
    354       0.3488      2.00000
    355       0.3650      2.00000
    356       0.3942      2.00000
    357       0.3985      2.00000
    358       0.3985      2.00000
    359       0.4728      2.00000
    360       0.4728      2.00000
    361       0.5251      2.00000
    362       0.6025      2.00000
    363       0.6025      2.00000
    364       0.6637      2.00000
    365       0.7283      2.00000
    366       0.7848      2.00000
    367       0.7848      2.00000
    368       0.8311      2.00000
    369       0.8311      2.00000
    370       0.8772      2.00000
    371       0.8772      2.00000
    372       0.9275      2.00000
    373       0.9275      2.00000
    374       0.9639      2.00000
    375       1.0087      2.00000
    376       1.0087      2.00000
    377       1.0150      2.00000
    378       1.0798      2.00000
    379       1.0798      2.00000
    380       1.1145      2.00000
    381       1.1145      2.00000
    382       1.1209      2.00000
    383       1.1714      2.00000
    384       1.1714      2.00000
    385       1.1934      2.00000
    386       1.1934      2.00000
    387       1.2074      2.00000
    388       1.2188      2.00000
    389       1.2254      2.00000
    390       1.2254      2.00000
    391       1.2788      2.00000
    392       1.2939      2.00000
    393       1.3397      2.00000
    394       1.3397      2.00000
    395       1.3882      2.00000
    396       1.3882      2.00000
    397       1.3893      2.00000
    398       1.4183      2.00000
    399       1.4183      2.00000
    400       1.4332      2.00000
    401       1.4332      2.00000
    402       1.4524      2.00000
    403       1.4628      2.00000
    404       1.4939      2.00000
    405       1.4939      2.00000
    406       1.5348      2.00000
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    411       1.6041      2.00000
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    413       1.6177      2.00000
    414       1.6421      2.00000
    415       1.6674      2.00000
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    420       1.7772      2.00000
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    423       1.8685      2.00000
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    426       1.9457      2.00000
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    428       1.9634      2.00000
    429       6.0579      0.00000
    430       7.4153      0.00000
    431       7.6317      0.00000
    432       7.9848      0.00000
    433       7.9999      0.00000
    434       7.9999      0.00000
    435       8.0757      0.00000
    436       8.1653      0.00000
    437       8.4558      0.00000
    438       8.4593      0.00000
    439       8.4593      0.00000
    440       8.4713      0.00000
    441       8.4825      0.00000
    442       8.4825      0.00000
    443       8.5041      0.00000
    444       8.5724      0.00000
    445       8.5830      0.00000
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    447       8.6308      0.00000
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    449       8.6740      0.00000
    450       8.7166      0.00000
    451       8.7174      0.00000
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    454       8.8121      0.00000
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    456       8.8738      0.00000
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    458       8.8771      0.00000
    459       8.8996      0.00000
    460       8.8996      0.00000
    461       8.9195      0.00000
    462       8.9195      0.00000
    463       8.9263      0.00000
    464       8.9498      0.00000
    465       9.0045      0.00000
    466       9.0504      0.00000
    467       9.0504      0.00000
    468       9.0812      0.00000
    469       9.1427      0.00000
    470       9.1427      0.00000
    471       9.1635      0.00000
    472       9.1635      0.00000
    473       9.2260      0.00000
    474       9.2260      0.00000
    475       9.2353      0.00000
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    477       9.2465      0.00000
    478       9.2772      0.00000
    479       9.2777      0.00000
    480       9.2777      0.00000
    481       9.3090      0.00000
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    483       9.3673      0.00000
    484       9.3925      0.00000
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    486       9.4115      0.00000
    487       9.4247      0.00000
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    489       9.4441      0.00000
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    491       9.4604      0.00000
    492       9.4604      0.00000
    493       9.4928      0.00000
    494       9.5018      0.00000
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    496       9.5265      0.00000
    497       9.5483      0.00000
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    499       9.5844      0.00000
    500       9.5913      0.00000
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    502       9.6071      0.00000
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    504       9.6409      0.00000
    505       9.6534      0.00000
    506       9.6534      0.00000
    507       9.6795      0.00000
    508       9.6795      0.00000
    509       9.7122      0.00000
    510       9.7276      0.00000
    511       9.7276      0.00000
    512       9.7669      0.00000
    513       9.7685      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4342      2.00000
      2     -36.4340      2.00000
      3     -36.4338      2.00000
      4     -36.3185      2.00000
      5     -36.3079      2.00000
      6     -36.2669      2.00000
      7     -36.2407      2.00000
      8     -35.9971      2.00000
      9     -35.9357      2.00000
     10     -35.8882      2.00000
     11     -35.8793      2.00000
     12     -35.8316      2.00000
     13     -35.8066      2.00000
     14     -35.8050      2.00000
     15     -35.8036      2.00000
     16     -35.8036      2.00000
     17     -35.7402      2.00000
     18     -35.7334      2.00000
     19     -35.7325      2.00000
     20     -35.7299      2.00000
     21     -35.7299      2.00000
     22     -35.5855      2.00000
     23     -35.5827      2.00000
     24     -35.5827      2.00000
     25     -35.5522      2.00000
     26     -35.5494      2.00000
     27     -35.5494      2.00000
     28     -35.4827      2.00000
     29     -35.4799      2.00000
     30     -35.4799      2.00000
     31     -18.7251      2.00000
     32     -18.6520      2.00000
     33     -18.5919      2.00000
     34     -18.4315      2.00000
     35     -18.3871      2.00000
     36     -18.3683      2.00000
     37     -18.3301      2.00000
     38     -18.3056      2.00000
     39     -18.2671      2.00000
     40     -18.1641      2.00000
     41     -18.1374      2.00000
     42     -18.0908      2.00000
     43     -18.0767      2.00000
     44     -18.0542      2.00000
     45     -18.0436      2.00000
     46     -18.0200      2.00000
     47     -17.9573      2.00000
     48     -17.8968      2.00000
     49     -17.7958      2.00000
     50     -17.7793      2.00000
     51     -17.7152      2.00000
     52     -17.6178      2.00000
     53     -17.5801      2.00000
     54     -17.5738      2.00000
     55     -17.5682      2.00000
     56     -17.5280      2.00000
     57     -17.5052      2.00000
     58     -17.4631      2.00000
     59     -17.4543      2.00000
     60     -17.4465      2.00000
     61     -17.4412      2.00000
     62     -17.4374      2.00000
     63     -17.3913      2.00000
     64     -17.3067      2.00000
     65     -17.2941      2.00000
     66     -17.2867      2.00000
     67     -17.2747      2.00000
     68     -17.2617      2.00000
     69     -17.2526      2.00000
     70     -17.2225      2.00000
     71     -17.2193      2.00000
     72     -17.1921      2.00000
     73     -17.1774      2.00000
     74     -17.1499      2.00000
     75     -17.1396      2.00000
     76     -17.1124      2.00000
     77     -17.0826      2.00000
     78     -17.0779      2.00000
     79     -17.0740      2.00000
     80     -17.0595      2.00000
     81     -17.0479      2.00000
     82     -17.0394      2.00000
     83     -17.0268      2.00000
     84     -17.0186      2.00000
     85     -17.0165      2.00000
     86     -17.0007      2.00000
     87     -16.9974      2.00000
     88     -16.9900      2.00000
     89     -16.9700      2.00000
     90     -16.9642      2.00000
     91     -16.9588      2.00000
     92     -16.9424      2.00000
     93     -16.9335      2.00000
     94     -16.9301      2.00000
     95     -16.9092      2.00000
     96     -16.8975      2.00000
     97     -16.8870      2.00000
     98     -16.8852      2.00000
     99     -16.8675      2.00000
    100     -16.8590      2.00000
    101     -16.8523      2.00000
    102     -16.8396      2.00000
    103     -16.8379      2.00000
    104     -16.8258      2.00000
    105     -16.8175      2.00000
    106     -16.8065      2.00000
    107     -16.8029      2.00000
    108     -16.7939      2.00000
    109     -16.7829      2.00000
    110     -16.7795      2.00000
    111     -16.7662      2.00000
    112     -16.7545      2.00000
    113     -16.7447      2.00000
    114     -16.7400      2.00000
    115     -16.7319      2.00000
    116     -16.7227      2.00000
    117     -16.7134      2.00000
    118     -16.6968      2.00000
    119     -16.6825      2.00000
    120     -16.6702      2.00000
    121     -16.6621      2.00000
    122     -16.6447      2.00000
    123     -16.6340      2.00000
    124     -16.6282      2.00000
    125     -16.6189      2.00000
    126     -16.6139      2.00000
    127     -16.5999      2.00000
    128     -16.5910      2.00000
    129     -16.5894      2.00000
    130     -16.5767      2.00000
    131     -16.5335      2.00000
    132     -16.5136      2.00000
    133     -16.4834      2.00000
    134     -16.4761      2.00000
    135     -16.4481      2.00000
    136     -16.4410      2.00000
    137     -16.4126      2.00000
    138     -16.3850      2.00000
    139     -15.8351      2.00000
    140     -15.8167      2.00000
    141     -15.7634      2.00000
    142     -15.7143      2.00000
    143     -15.6845      2.00000
    144     -15.6594      2.00000
    145     -15.5404      2.00000
    146     -15.5179      2.00000
    147     -15.5053      2.00000
    148     -15.4642      2.00000
    149     -15.4396      2.00000
    150     -15.4317      2.00000
    151     -15.4151      2.00000
    152     -15.4047      2.00000
    153     -15.3871      2.00000
    154     -15.3583      2.00000
    155     -15.3527      2.00000
    156     -15.3253      2.00000
    157     -15.2900      2.00000
    158     -15.2636      2.00000
    159     -15.2592      2.00000
    160     -15.2480      2.00000
    161     -15.2402      2.00000
    162     -15.2382      2.00000
    163     -15.2279      2.00000
    164     -15.2209      2.00000
    165     -15.2081      2.00000
    166     -15.2034      2.00000
    167     -15.1845      2.00000
    168     -15.1529      2.00000
    169     -15.1452      2.00000
    170     -15.1263      2.00000
    171     -15.1192      2.00000
    172     -15.0952      2.00000
    173     -15.0891      2.00000
    174     -15.0763      2.00000
    175     -15.0526      2.00000
    176     -15.0418      2.00000
    177     -15.0305      2.00000
    178     -15.0210      2.00000
    179     -15.0045      2.00000
    180     -14.9821      2.00000
    181     -14.9654      2.00000
    182     -14.9578      2.00000
    183     -14.9385      2.00000
    184     -14.9314      2.00000
    185     -14.9172      2.00000
    186     -14.8987      2.00000
    187     -14.8972      2.00000
    188     -14.8853      2.00000
    189     -14.8696      2.00000
    190     -14.8370      2.00000
    191     -14.8132      2.00000
    192     -14.8021      2.00000
    193     -14.7753      2.00000
    194     -14.7023      2.00000
    195     -14.6124      2.00000
    196     -14.5766      2.00000
    197     -14.5051      2.00000
    198      -5.4961      2.00000
    199      -5.4064      2.00000
    200      -5.3499      2.00000
    201      -5.1436      2.00000
    202      -5.1178      2.00000
    203      -5.0340      2.00000
    204      -5.0149      2.00000
    205      -5.0032      2.00000
    206      -4.9742      2.00000
    207      -4.9267      2.00000
    208      -4.8434      2.00000
    209      -4.8336      2.00000
    210      -4.7933      2.00000
    211      -4.7449      2.00000
    212      -4.7202      2.00000
    213      -4.7063      2.00000
    214      -4.6470      2.00000
    215      -4.5802      2.00000
    216      -3.6374      2.00000
    217      -3.4579      2.00000
    218      -3.3587      2.00000
    219      -3.3053      2.00000
    220      -3.1920      2.00000
    221      -3.1775      2.00000
    222      -3.1641      2.00000
    223      -3.1402      2.00000
    224      -3.1244      2.00000
    225      -3.0709      2.00000
    226      -3.0447      2.00000
    227      -3.0252      2.00000
    228      -3.0186      2.00000
    229      -3.0079      2.00000
    230      -2.9843      2.00000
    231      -2.9618      2.00000
    232      -2.9478      2.00000
    233      -2.9137      2.00000
    234      -2.8908      2.00000
    235      -2.8482      2.00000
    236      -2.8277      2.00000
    237      -2.8094      2.00000
    238      -2.7840      2.00000
    239      -2.7798      2.00000
    240      -2.7689      2.00000
    241      -2.7527      2.00000
    242      -2.7321      2.00000
    243      -2.7304      2.00000
    244      -2.7195      2.00000
    245      -2.6906      2.00000
    246      -2.6609      2.00000
    247      -2.6397      2.00000
    248      -2.6323      2.00000
    249      -2.6266      2.00000
    250      -2.6072      2.00000
    251      -2.5930      2.00000
    252      -2.5567      2.00000
    253      -2.5379      2.00000
    254      -2.5250      2.00000
    255      -2.4869      2.00000
    256      -2.4601      2.00000
    257      -2.4412      2.00000
    258      -2.4260      2.00000
    259      -2.4159      2.00000
    260      -2.3826      2.00000
    261      -2.3772      2.00000
    262      -2.3689      2.00000
    263      -2.3246      2.00000
    264      -2.3090      2.00000
    265      -2.2643      2.00000
    266      -2.2489      2.00000
    267      -2.2328      2.00000
    268      -2.2201      2.00000
    269      -2.1860      2.00000
    270      -2.1613      2.00000
    271      -2.1276      2.00000
    272      -2.0707      2.00000
    273      -1.9487      2.00000
    274      -1.6586      2.00000
    275      -1.3222      2.00000
    276      -1.2597      2.00000
    277      -1.1801      2.00000
    278      -1.1272      2.00000
    279      -1.1200      2.00000
    280      -1.0536      2.00000
    281      -1.0059      2.00000
    282      -0.9541      2.00000
    283      -0.9089      2.00000
    284      -0.8949      2.00000
    285      -0.8461      2.00000
    286      -0.8352      2.00000
    287      -0.8093      2.00000
    288      -0.8030      2.00000
    289      -0.7991      2.00000
    290      -0.7748      2.00000
    291      -0.7659      2.00000
    292      -0.7337      2.00000
    293      -0.7237      2.00000
    294      -0.7060      2.00000
    295      -0.6869      2.00000
    296      -0.6733      2.00000
    297      -0.6549      2.00000
    298      -0.6271      2.00000
    299      -0.6031      2.00000
    300      -0.5904      2.00000
    301      -0.5835      2.00000
    302      -0.5455      2.00000
    303      -0.5360      2.00000
    304      -0.5216      2.00000
    305      -0.5004      2.00000
    306      -0.4808      2.00000
    307      -0.4385      2.00000
    308      -0.4311      2.00000
    309      -0.4238      2.00000
    310      -0.4163      2.00000
    311      -0.3909      2.00000
    312      -0.3782      2.00000
    313      -0.3666      2.00000
    314      -0.3544      2.00000
    315      -0.3442      2.00000
    316      -0.3314      2.00000
    317      -0.3158      2.00000
    318      -0.3003      2.00000
    319      -0.2894      2.00000
    320      -0.2781      2.00000
    321      -0.2640      2.00000
    322      -0.2514      2.00000
    323      -0.2379      2.00000
    324      -0.2248      2.00000
    325      -0.2053      2.00000
    326      -0.1936      2.00000
    327      -0.1774      2.00000
    328      -0.1692      2.00000
    329      -0.1666      2.00000
    330      -0.1288      2.00000
    331      -0.0998      2.00000
    332      -0.0613      2.00000
    333      -0.0424      2.00000
    334      -0.0385      2.00000
    335      -0.0323      2.00000
    336      -0.0125      2.00000
    337       0.0149      2.00000
    338       0.0256      2.00000
    339       0.0372      2.00000
    340       0.0721      2.00000
    341       0.1013      2.00000
    342       0.1229      2.00000
    343       0.1543      2.00000
    344       0.1650      2.00000
    345       0.1833      2.00000
    346       0.1943      2.00000
    347       0.2136      2.00000
    348       0.2285      2.00000
    349       0.2687      2.00000
    350       0.2925      2.00000
    351       0.3001      2.00000
    352       0.3385      2.00000
    353       0.3649      2.00000
    354       0.3806      2.00000
    355       0.4081      2.00000
    356       0.4328      2.00000
    357       0.4476      2.00000
    358       0.4812      2.00000
    359       0.5048      2.00000
    360       0.5131      2.00000
    361       0.6037      2.00000
    362       0.6143      2.00000
    363       0.6373      2.00000
    364       0.6588      2.00000
    365       0.6751      2.00000
    366       0.7343      2.00000
    367       0.7772      2.00000
    368       0.8375      2.00000
    369       0.8580      2.00000
    370       0.8797      2.00000
    371       0.8910      2.00000
    372       0.9454      2.00000
    373       0.9558      2.00000
    374       0.9674      2.00000
    375       1.0073      2.00000
    376       1.0409      2.00000
    377       1.0625      2.00000
    378       1.0636      2.00000
    379       1.0830      2.00000
    380       1.1201      2.00000
    381       1.1374      2.00000
    382       1.1514      2.00000
    383       1.1866      2.00000
    384       1.1929      2.00000
    385       1.2077      2.00000
    386       1.2191      2.00000
    387       1.2262      2.00000
    388       1.2337      2.00000
    389       1.2478      2.00000
    390       1.2779      2.00000
    391       1.2847      2.00000
    392       1.2973      2.00000
    393       1.3231      2.00000
    394       1.3428      2.00000
    395       1.3511      2.00000
    396       1.3562      2.00000
    397       1.3711      2.00000
    398       1.3880      2.00000
    399       1.3972      2.00000
    400       1.4168      2.00000
    401       1.4273      2.00000
    402       1.4350      2.00000
    403       1.4573      2.00000
    404       1.4654      2.00000
    405       1.4718      2.00000
    406       1.4901      2.00000
    407       1.5147      2.00000
    408       1.5308      2.00000
    409       1.5513      2.00000
    410       1.5670      2.00000
    411       1.5753      2.00000
    412       1.5832      2.00000
    413       1.5989      2.00000
    414       1.6214      2.00000
    415       1.6479      2.00000
    416       1.6677      2.00000
    417       1.6801      2.00000
    418       1.6976      2.00000
    419       1.7178      2.00000
    420       1.7377      2.00000
    421       1.7556      2.00000
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    423       1.7913      2.00000
    424       1.8354      2.00000
    425       1.8875      2.00000
    426       1.9189      2.00000
    427       1.9489      2.00000
    428       1.9989      2.00000
    429       6.2943      0.00000
    430       7.7148      0.00000
    431       7.8631      0.00000
    432       7.9065      0.00000
    433       7.9193      0.00000
    434       8.0559      0.00000
    435       8.1625      0.00000
    436       8.2445      0.00000
    437       8.2799      0.00000
    438       8.3281      0.00000
    439       8.3918      0.00000
    440       8.4114      0.00000
    441       8.4951      0.00000
    442       8.5122      0.00000
    443       8.5245      0.00000
    444       8.5718      0.00000
    445       8.6169      0.00000
    446       8.6205      0.00000
    447       8.6455      0.00000
    448       8.6574      0.00000
    449       8.6818      0.00000
    450       8.6962      0.00000
    451       8.7368      0.00000
    452       8.7922      0.00000
    453       8.7980      0.00000
    454       8.8194      0.00000
    455       8.8439      0.00000
    456       8.8604      0.00000
    457       8.8772      0.00000
    458       8.8995      0.00000
    459       8.9109      0.00000
    460       8.9323      0.00000
    461       8.9438      0.00000
    462       8.9553      0.00000
    463       8.9895      0.00000
    464       9.0120      0.00000
    465       9.0278      0.00000
    466       9.0457      0.00000
    467       9.0673      0.00000
    468       9.0962      0.00000
    469       9.1130      0.00000
    470       9.1208      0.00000
    471       9.1346      0.00000
    472       9.1517      0.00000
    473       9.1704      0.00000
    474       9.1807      0.00000
    475       9.2016      0.00000
    476       9.2247      0.00000
    477       9.2287      0.00000
    478       9.2386      0.00000
    479       9.2585      0.00000
    480       9.2871      0.00000
    481       9.2936      0.00000
    482       9.3064      0.00000
    483       9.3152      0.00000
    484       9.3287      0.00000
    485       9.3543      0.00000
    486       9.3611      0.00000
    487       9.3724      0.00000
    488       9.3868      0.00000
    489       9.4103      0.00000
    490       9.4194      0.00000
    491       9.4359      0.00000
    492       9.4448      0.00000
    493       9.4703      0.00000
    494       9.4930      0.00000
    495       9.5020      0.00000
    496       9.5132      0.00000
    497       9.5177      0.00000
    498       9.5334      0.00000
    499       9.5387      0.00000
    500       9.5613      0.00000
    501       9.5666      0.00000
    502       9.5756      0.00000
    503       9.5888      0.00000
    504       9.6114      0.00000
    505       9.6199      0.00000
    506       9.6310      0.00000
    507       9.6481      0.00000
    508       9.6553      0.00000
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    510       9.6866      0.00000
    511       9.6873      0.00000
    512       9.7119      0.00000
    513       9.7191      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4342      2.00000
      2     -36.4340      2.00000
      3     -36.4338      2.00000
      4     -36.3185      2.00000
      5     -36.3079      2.00000
      6     -36.2669      2.00000
      7     -36.2407      2.00000
      8     -35.9971      2.00000
      9     -35.9357      2.00000
     10     -35.8882      2.00000
     11     -35.8793      2.00000
     12     -35.8316      2.00000
     13     -35.8066      2.00000
     14     -35.8050      2.00000
     15     -35.8036      2.00000
     16     -35.8035      2.00000
     17     -35.7402      2.00000
     18     -35.7334      2.00000
     19     -35.7325      2.00000
     20     -35.7299      2.00000
     21     -35.7299      2.00000
     22     -35.5855      2.00000
     23     -35.5827      2.00000
     24     -35.5827      2.00000
     25     -35.5522      2.00000
     26     -35.5494      2.00000
     27     -35.5494      2.00000
     28     -35.4827      2.00000
     29     -35.4799      2.00000
     30     -35.4799      2.00000
     31     -18.7251      2.00000
     32     -18.6520      2.00000
     33     -18.5919      2.00000
     34     -18.4315      2.00000
     35     -18.3871      2.00000
     36     -18.3683      2.00000
     37     -18.3301      2.00000
     38     -18.3056      2.00000
     39     -18.2671      2.00000
     40     -18.1641      2.00000
     41     -18.1374      2.00000
     42     -18.0908      2.00000
     43     -18.0767      2.00000
     44     -18.0542      2.00000
     45     -18.0436      2.00000
     46     -18.0200      2.00000
     47     -17.9573      2.00000
     48     -17.8968      2.00000
     49     -17.7958      2.00000
     50     -17.7793      2.00000
     51     -17.7152      2.00000
     52     -17.6178      2.00000
     53     -17.5801      2.00000
     54     -17.5738      2.00000
     55     -17.5682      2.00000
     56     -17.5280      2.00000
     57     -17.5052      2.00000
     58     -17.4631      2.00000
     59     -17.4543      2.00000
     60     -17.4465      2.00000
     61     -17.4412      2.00000
     62     -17.4374      2.00000
     63     -17.3913      2.00000
     64     -17.3067      2.00000
     65     -17.2941      2.00000
     66     -17.2867      2.00000
     67     -17.2747      2.00000
     68     -17.2617      2.00000
     69     -17.2526      2.00000
     70     -17.2225      2.00000
     71     -17.2193      2.00000
     72     -17.1921      2.00000
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    156     -15.3253      2.00000
    157     -15.2900      2.00000
    158     -15.2636      2.00000
    159     -15.2591      2.00000
    160     -15.2480      2.00000
    161     -15.2402      2.00000
    162     -15.2382      2.00000
    163     -15.2279      2.00000
    164     -15.2209      2.00000
    165     -15.2081      2.00000
    166     -15.2034      2.00000
    167     -15.1845      2.00000
    168     -15.1529      2.00000
    169     -15.1452      2.00000
    170     -15.1263      2.00000
    171     -15.1192      2.00000
    172     -15.0952      2.00000
    173     -15.0891      2.00000
    174     -15.0763      2.00000
    175     -15.0526      2.00000
    176     -15.0418      2.00000
    177     -15.0305      2.00000
    178     -15.0210      2.00000
    179     -15.0045      2.00000
    180     -14.9820      2.00000
    181     -14.9654      2.00000
    182     -14.9578      2.00000
    183     -14.9385      2.00000
    184     -14.9314      2.00000
    185     -14.9172      2.00000
    186     -14.8987      2.00000
    187     -14.8972      2.00000
    188     -14.8853      2.00000
    189     -14.8696      2.00000
    190     -14.8370      2.00000
    191     -14.8132      2.00000
    192     -14.8021      2.00000
    193     -14.7753      2.00000
    194     -14.7023      2.00000
    195     -14.6124      2.00000
    196     -14.5766      2.00000
    197     -14.5051      2.00000
    198      -5.4961      2.00000
    199      -5.4064      2.00000
    200      -5.3499      2.00000
    201      -5.1436      2.00000
    202      -5.1178      2.00000
    203      -5.0340      2.00000
    204      -5.0149      2.00000
    205      -5.0032      2.00000
    206      -4.9742      2.00000
    207      -4.9267      2.00000
    208      -4.8434      2.00000
    209      -4.8336      2.00000
    210      -4.7933      2.00000
    211      -4.7449      2.00000
    212      -4.7202      2.00000
    213      -4.7063      2.00000
    214      -4.6470      2.00000
    215      -4.5802      2.00000
    216      -3.6374      2.00000
    217      -3.4579      2.00000
    218      -3.3587      2.00000
    219      -3.3053      2.00000
    220      -3.1920      2.00000
    221      -3.1775      2.00000
    222      -3.1641      2.00000
    223      -3.1402      2.00000
    224      -3.1244      2.00000
    225      -3.0709      2.00000
    226      -3.0447      2.00000
    227      -3.0252      2.00000
    228      -3.0186      2.00000
    229      -3.0079      2.00000
    230      -2.9843      2.00000
    231      -2.9618      2.00000
    232      -2.9478      2.00000
    233      -2.9137      2.00000
    234      -2.8908      2.00000
    235      -2.8482      2.00000
    236      -2.8277      2.00000
    237      -2.8094      2.00000
    238      -2.7840      2.00000
    239      -2.7798      2.00000
    240      -2.7689      2.00000
    241      -2.7527      2.00000
    242      -2.7321      2.00000
    243      -2.7304      2.00000
    244      -2.7195      2.00000
    245      -2.6906      2.00000
    246      -2.6609      2.00000
    247      -2.6397      2.00000
    248      -2.6323      2.00000
    249      -2.6266      2.00000
    250      -2.6072      2.00000
    251      -2.5930      2.00000
    252      -2.5567      2.00000
    253      -2.5379      2.00000
    254      -2.5250      2.00000
    255      -2.4869      2.00000
    256      -2.4601      2.00000
    257      -2.4412      2.00000
    258      -2.4260      2.00000
    259      -2.4159      2.00000
    260      -2.3826      2.00000
    261      -2.3772      2.00000
    262      -2.3689      2.00000
    263      -2.3246      2.00000
    264      -2.3090      2.00000
    265      -2.2643      2.00000
    266      -2.2489      2.00000
    267      -2.2328      2.00000
    268      -2.2201      2.00000
    269      -2.1860      2.00000
    270      -2.1613      2.00000
    271      -2.1276      2.00000
    272      -2.0707      2.00000
    273      -1.9487      2.00000
    274      -1.6586      2.00000
    275      -1.3222      2.00000
    276      -1.2597      2.00000
    277      -1.1801      2.00000
    278      -1.1272      2.00000
    279      -1.1200      2.00000
    280      -1.0536      2.00000
    281      -1.0059      2.00000
    282      -0.9541      2.00000
    283      -0.9089      2.00000
    284      -0.8949      2.00000
    285      -0.8461      2.00000
    286      -0.8352      2.00000
    287      -0.8093      2.00000
    288      -0.8030      2.00000
    289      -0.7991      2.00000
    290      -0.7748      2.00000
    291      -0.7659      2.00000
    292      -0.7337      2.00000
    293      -0.7237      2.00000
    294      -0.7060      2.00000
    295      -0.6869      2.00000
    296      -0.6733      2.00000
    297      -0.6549      2.00000
    298      -0.6271      2.00000
    299      -0.6031      2.00000
    300      -0.5904      2.00000
    301      -0.5835      2.00000
    302      -0.5455      2.00000
    303      -0.5360      2.00000
    304      -0.5216      2.00000
    305      -0.5004      2.00000
    306      -0.4808      2.00000
    307      -0.4385      2.00000
    308      -0.4311      2.00000
    309      -0.4238      2.00000
    310      -0.4163      2.00000
    311      -0.3909      2.00000
    312      -0.3782      2.00000
    313      -0.3666      2.00000
    314      -0.3544      2.00000
    315      -0.3442      2.00000
    316      -0.3314      2.00000
    317      -0.3158      2.00000
    318      -0.3003      2.00000
    319      -0.2894      2.00000
    320      -0.2781      2.00000
    321      -0.2640      2.00000
    322      -0.2514      2.00000
    323      -0.2379      2.00000
    324      -0.2248      2.00000
    325      -0.2053      2.00000
    326      -0.1936      2.00000
    327      -0.1774      2.00000
    328      -0.1692      2.00000
    329      -0.1666      2.00000
    330      -0.1288      2.00000
    331      -0.0998      2.00000
    332      -0.0613      2.00000
    333      -0.0424      2.00000
    334      -0.0385      2.00000
    335      -0.0323      2.00000
    336      -0.0125      2.00000
    337       0.0149      2.00000
    338       0.0256      2.00000
    339       0.0372      2.00000
    340       0.0721      2.00000
    341       0.1013      2.00000
    342       0.1229      2.00000
    343       0.1543      2.00000
    344       0.1650      2.00000
    345       0.1833      2.00000
    346       0.1943      2.00000
    347       0.2136      2.00000
    348       0.2285      2.00000
    349       0.2687      2.00000
    350       0.2925      2.00000
    351       0.3001      2.00000
    352       0.3385      2.00000
    353       0.3649      2.00000
    354       0.3806      2.00000
    355       0.4081      2.00000
    356       0.4328      2.00000
    357       0.4476      2.00000
    358       0.4812      2.00000
    359       0.5048      2.00000
    360       0.5131      2.00000
    361       0.6037      2.00000
    362       0.6143      2.00000
    363       0.6373      2.00000
    364       0.6588      2.00000
    365       0.6751      2.00000
    366       0.7343      2.00000
    367       0.7772      2.00000
    368       0.8375      2.00000
    369       0.8580      2.00000
    370       0.8797      2.00000
    371       0.8910      2.00000
    372       0.9454      2.00000
    373       0.9558      2.00000
    374       0.9674      2.00000
    375       1.0073      2.00000
    376       1.0409      2.00000
    377       1.0625      2.00000
    378       1.0636      2.00000
    379       1.0830      2.00000
    380       1.1201      2.00000
    381       1.1374      2.00000
    382       1.1514      2.00000
    383       1.1866      2.00000
    384       1.1929      2.00000
    385       1.2077      2.00000
    386       1.2191      2.00000
    387       1.2262      2.00000
    388       1.2337      2.00000
    389       1.2478      2.00000
    390       1.2779      2.00000
    391       1.2847      2.00000
    392       1.2973      2.00000
    393       1.3231      2.00000
    394       1.3428      2.00000
    395       1.3511      2.00000
    396       1.3562      2.00000
    397       1.3711      2.00000
    398       1.3880      2.00000
    399       1.3972      2.00000
    400       1.4168      2.00000
    401       1.4273      2.00000
    402       1.4350      2.00000
    403       1.4573      2.00000
    404       1.4654      2.00000
    405       1.4718      2.00000
    406       1.4901      2.00000
    407       1.5147      2.00000
    408       1.5307      2.00000
    409       1.5513      2.00000
    410       1.5670      2.00000
    411       1.5753      2.00000
    412       1.5832      2.00000
    413       1.5989      2.00000
    414       1.6214      2.00000
    415       1.6479      2.00000
    416       1.6677      2.00000
    417       1.6801      2.00000
    418       1.6976      2.00000
    419       1.7178      2.00000
    420       1.7377      2.00000
    421       1.7556      2.00000
    422       1.7749      2.00000
    423       1.7913      2.00000
    424       1.8354      2.00000
    425       1.8875      2.00000
    426       1.9189      2.00000
    427       1.9489      2.00000
    428       1.9989      2.00000
    429       6.2943      0.00000
    430       7.7148      0.00000
    431       7.8631      0.00000
    432       7.9065      0.00000
    433       7.9193      0.00000
    434       8.0559      0.00000
    435       8.1625      0.00000
    436       8.2445      0.00000
    437       8.2799      0.00000
    438       8.3281      0.00000
    439       8.3918      0.00000
    440       8.4114      0.00000
    441       8.4951      0.00000
    442       8.5122      0.00000
    443       8.5245      0.00000
    444       8.5718      0.00000
    445       8.6169      0.00000
    446       8.6205      0.00000
    447       8.6455      0.00000
    448       8.6574      0.00000
    449       8.6818      0.00000
    450       8.6962      0.00000
    451       8.7368      0.00000
    452       8.7922      0.00000
    453       8.7980      0.00000
    454       8.8194      0.00000
    455       8.8439      0.00000
    456       8.8604      0.00000
    457       8.8772      0.00000
    458       8.8995      0.00000
    459       8.9109      0.00000
    460       8.9323      0.00000
    461       8.9438      0.00000
    462       8.9553      0.00000
    463       8.9895      0.00000
    464       9.0120      0.00000
    465       9.0278      0.00000
    466       9.0457      0.00000
    467       9.0673      0.00000
    468       9.0962      0.00000
    469       9.1130      0.00000
    470       9.1208      0.00000
    471       9.1346      0.00000
    472       9.1517      0.00000
    473       9.1704      0.00000
    474       9.1807      0.00000
    475       9.2016      0.00000
    476       9.2247      0.00000
    477       9.2287      0.00000
    478       9.2386      0.00000
    479       9.2585      0.00000
    480       9.2871      0.00000
    481       9.2936      0.00000
    482       9.3064      0.00000
    483       9.3153      0.00000
    484       9.3287      0.00000
    485       9.3543      0.00000
    486       9.3611      0.00000
    487       9.3724      0.00000
    488       9.3868      0.00000
    489       9.4103      0.00000
    490       9.4194      0.00000
    491       9.4359      0.00000
    492       9.4448      0.00000
    493       9.4703      0.00000
    494       9.4930      0.00000
    495       9.5020      0.00000
    496       9.5132      0.00000
    497       9.5177      0.00000
    498       9.5334      0.00000
    499       9.5387      0.00000
    500       9.5613      0.00000
    501       9.5666      0.00000
    502       9.5756      0.00000
    503       9.5888      0.00000
    504       9.6114      0.00000
    505       9.6199      0.00000
    506       9.6310      0.00000
    507       9.6481      0.00000
    508       9.6553      0.00000
    509       9.6630      0.00000
    510       9.6866      0.00000
    511       9.6874      0.00000
    512       9.7119      0.00000
    513       9.7191      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
 12.340 -15.028   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.028  18.321  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.520   0.026   0.020  10.242  -0.035  -0.027
 -0.065   0.083   0.026  -8.598  -0.053  -0.035  10.347   0.071
 -0.043   0.054   0.020  -0.053  -8.550  -0.027   0.071  10.283
 -0.029   0.037  10.242  -0.035  -0.027 -12.161   0.047   0.036
  0.082  -0.105  -0.035  10.347   0.071   0.047 -12.302  -0.095
  0.054  -0.069  -0.027   0.071  10.283   0.036  -0.095 -12.216
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.152  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16632.51645-16632.52616-15276.88318     0.00072    -0.00204    -0.00076
  Hartree  5687.77186  5687.76541  6406.75302     0.00003    -0.00077    -0.00040
  E(xc)   -4017.17556 -4017.17571 -4012.28098    -0.00012    -0.00000    -0.00000
  Local   -2185.48920 -2185.47580 -4199.74441    -0.00327     0.00268     0.00127
  n-local -2152.73601 -2152.73558 -2169.27490     0.00145    -0.00004    -0.00001
  augment  1156.31977  1156.32188  1158.76915     0.00090     0.00001    -0.00001
  Kinetic 14973.85695 14973.85596 14923.52869    -0.00067     0.00026    -0.00007
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.98883   -49.99020   -49.15281    -0.00096     0.00010     0.00002
  in kB     -48.88273   -48.88407   -48.06521    -0.00094     0.00009     0.00002
  external pressure =      -48.61 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.443E+01 0.107E+03   -.111E+03 0.505E+01 -.134E+03   0.175E+02 -.948E+01 0.267E+02   0.146E-04 0.953E-04 0.635E-03
   0.977E+02 0.107E+02 0.708E+02   -.116E+03 -.219E+01 -.982E+02   0.185E+02 -.847E+01 0.274E+02   0.446E-04 -.173E-03 0.403E-03
   0.131E+03 0.157E+02 0.129E+03   -.148E+03 -.533E+01 -.154E+03   0.172E+02 -.104E+02 0.256E+02   0.118E-02 -.130E-03 0.774E-03
   -.866E+02 0.262E+01 -.126E+03   0.103E+03 -.137E+02 0.153E+03   -.159E+02 0.110E+02 -.267E+02   0.827E-04 0.257E-03 -.795E-03
   -.153E+03 -.111E+02 -.742E+02   0.171E+03 0.149E+01 0.102E+03   -.181E+02 0.965E+01 -.277E+02   0.665E-03 0.364E-03 -.233E-03
   -.877E+02 -.172E+01 -.897E+02   0.104E+03 -.879E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   0.169E-03 0.250E-03 0.213E-03
   -.507E+02 0.790E+02 0.107E+03   0.513E+02 -.989E+02 -.134E+03   -.523E+00 0.199E+02 0.267E+02   -.892E-04 -.350E-04 0.636E-03
   -.581E+02 0.793E+02 0.708E+02   0.600E+02 -.996E+02 -.982E+02   -.193E+01 0.203E+02 0.274E+02   0.126E-03 0.123E-03 0.397E-03
   -.791E+02 0.106E+03 0.129E+03   0.787E+02 -.126E+03 -.154E+03   0.388E+00 0.200E+02 0.256E+02   -.478E-03 0.109E-02 0.773E-03
   0.410E+02 -.763E+02 -.126E+03   -.394E+02 0.956E+02 0.153E+03   -.161E+01 -.193E+02 -.267E+02   -.263E-03 -.574E-04 -.796E-03
   0.860E+02 -.127E+03 -.742E+02   -.866E+02 0.147E+03 0.102E+03   0.676E+00 -.205E+02 -.277E+02   -.648E-03 0.394E-03 -.234E-03
   0.453E+02 -.751E+02 -.897E+02   -.445E+02 0.947E+02 0.117E+03   -.823E+00 -.196E+02 -.276E+02   -.301E-03 0.189E-04 0.212E-03
   -.431E+02 -.835E+02 0.107E+03   0.600E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   0.748E-04 -.609E-04 0.635E-03
   -.396E+02 -.899E+02 0.708E+02   0.562E+02 0.102E+03 -.982E+02   -.166E+02 -.118E+02 0.274E+02   -.166E-03 0.499E-04 0.397E-03
   -.519E+02 -.121E+03 0.129E+03   0.695E+02 0.131E+03 -.154E+03   -.176E+02 -.969E+01 0.256E+02   -.702E-03 -.957E-03 0.773E-03
   0.456E+02 0.737E+02 -.126E+03   -.631E+02 -.820E+02 0.153E+03   0.175E+02 0.825E+01 -.267E+02   0.180E-03 -.201E-03 -.795E-03
   0.667E+02 0.138E+03 -.742E+02   -.841E+02 -.149E+03 0.102E+03   0.174E+02 0.108E+02 -.277E+02   -.142E-04 -.758E-03 -.236E-03
   0.423E+02 0.768E+02 -.897E+02   -.597E+02 -.859E+02 0.117E+03   0.174E+02 0.909E+01 -.276E+02   0.131E-03 -.271E-03 0.216E-03
   -.938E+02 -.578E+01 0.895E+02   0.112E+03 -.346E+01 -.117E+03   -.178E+02 0.924E+01 0.271E+02   -.168E-05 0.278E-03 -.261E-03
   -.147E+03 -.105E+02 0.645E+02   0.166E+03 0.161E+01 -.919E+02   -.186E+02 0.892E+01 0.274E+02   0.451E-04 0.246E-04 -.182E-03
   -.921E+02 -.100E+01 0.129E+03   0.109E+03 -.874E+01 -.156E+03   -.171E+02 0.974E+01 0.264E+02   -.542E-04 0.233E-03 0.493E-03
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 -----------------------------------------------------------------------------------------------
   -.222E-04 0.214E-03 -.123E+03   0.329E-12 0.101E-12 -.156E-12   0.576E-04 -.242E-03 0.123E+03   -.419E-05 0.374E-05 0.275E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84150      0.68372      0.42270        -0.001048     -0.001086     -0.001986
      2.82391      0.65056      7.35648        -0.004719      0.002184     -0.003231
      2.91786      0.71485     14.23178        -0.000520      0.004786     -0.003248
      1.86230      7.53200      6.38071        -0.001193      0.000228      0.000159
      2.10582      7.59882     13.26861         0.000272      0.006375     -0.008917
      1.88321      7.55048     20.19969         0.003242      0.002489      0.003050
      7.53930      2.11894      0.42271         0.001464     -0.000364     -0.001983
      7.57681      2.12029      7.35648         0.000467     -0.005159     -0.003199
      7.47414      2.16952     14.23177        -0.003889     -0.002836     -0.003238
     -2.67797      6.11921      6.38072         0.000401     -0.001136      0.000172
     -2.85761      6.29670     13.26861        -0.005651     -0.002955     -0.008921
     -2.70444      6.12808     20.19968        -0.003780      0.001571      0.003062
      3.94745      5.46975      0.42270        -0.000412      0.001455     -0.001989
      3.92752      5.50157      7.35648         0.004232      0.002985     -0.003194
      3.93622      5.38804     14.23178         0.004402     -0.001945     -0.003234
      0.81568      2.89361      6.38071         0.000788      0.000914      0.000164
      0.75178      2.64931     13.26861         0.005384     -0.003426     -0.008909
      0.82123      2.86626     20.19968         0.000547     -0.004047      0.003026
      1.94677      7.59497      3.88107         0.002691      0.002164     -0.006699
      2.13362      7.62380     10.80461        -0.008628      0.000643      0.003829
      1.92967      7.58036     17.69791        -0.001808     -0.000658     -0.001931
      2.90509      0.72683      2.92422        -0.002153      0.000474      0.002267
      2.97453      0.75148      9.85832         0.004240      0.004330      0.002726
      2.90500      0.69434     16.73640        -0.001916      0.006503      0.010398
     -2.77476      6.16088      3.88107        -0.003221      0.001238     -0.006683
     -2.89314      6.30828     10.80461         0.003763     -0.007788      0.003814
     -2.75355      6.15337     17.69791         0.001477     -0.001253     -0.001911
      7.47016      2.15247      2.92422         0.000664     -0.002091      0.002253
      7.41409      2.20028      9.85832        -0.005871      0.001518      0.002710
      7.49834      2.16863     16.73640        -0.004670     -0.004911      0.010408
      0.82798      2.78896      3.88107         0.000524     -0.003415     -0.006702
      0.75951      2.61275     10.80461         0.004889      0.007109      0.003831
      0.82387      2.81109     17.69790         0.000338      0.001903     -0.001916
      3.95298      5.39312      2.92422         0.001480      0.001622      0.002253
      3.93962      5.32065      9.85832         0.001624     -0.005839      0.002723
      3.92490      5.40943     16.73640         0.006582     -0.001594      0.010400
     -0.84695      4.02813      1.67067        -0.000784      0.000250     -0.001118
     -0.85757      4.04785      8.61439         0.001751     -0.001923      0.001068
     -0.86096      4.05376     15.46265         0.003797      0.000548     -0.000127
      5.61925      4.25169      5.13397        -0.000941      0.001715     -0.000642
      5.58091      4.30941     12.03920         0.001715     -0.002063     -0.000793
      5.61983      4.24989     18.94489        -0.000502     -0.000594     -0.001517
      1.71109      5.52485      1.67066         0.000182     -0.000806     -0.001124
      1.69932      5.50581      8.61439         0.000809      0.002477      0.001068
      1.69590      5.49992     15.46266        -0.002362      0.003013     -0.000128
      3.06046      2.74058      5.13397        -0.001029     -0.001666     -0.000641
      3.02964      2.67850     12.03920         0.000950      0.002507     -0.000791
      3.06173      2.74198     18.94488         0.000749     -0.000130     -0.001520
     -0.86414      6.99183      1.67067         0.000607      0.000552     -0.001127
     -0.84176      6.99116      8.61439        -0.002531     -0.000570      0.001071
     -0.83495      6.99114     15.46265        -0.001422     -0.003541     -0.000130
      5.64853      1.28014      5.13397         0.001954     -0.000056     -0.000643
      5.71770      1.28450     12.03920        -0.002647     -0.000457     -0.000793
      5.64668      1.28055     18.94489        -0.000261      0.000726     -0.001516
      5.02724      1.03018      1.62923         0.001216     -0.000979      0.000489
      5.04624      1.02930      8.50629         0.007605      0.000553     -0.000844
      5.06084      1.02857     15.48567         0.009593      0.000431     -0.002920
     -0.25053      7.24459      5.07596        -0.000537      0.001566      0.000419
     -0.06471      7.22407     12.01735         0.005840     -0.001623      0.005457
     -0.24778      7.24252     18.91332        -0.001120      0.002018      0.001068
      6.14637      3.83862      1.62922         0.000251      0.001534      0.000491
      6.13764      3.85552      8.50628        -0.004260      0.006296     -0.000842
      6.13096      3.86853     15.48567        -0.005153      0.008087     -0.002918
     -1.37267      4.43316      5.07595        -0.001089     -0.001245      0.000419
     -1.44778      4.60434     12.01736        -0.001537      0.005890      0.005457
     -1.37225      4.43657     18.91332        -0.001200     -0.001979      0.001068
      3.15463      3.40360      1.62923        -0.001458     -0.000559      0.000492
      3.14436      3.38759      8.50629        -0.003322     -0.006839     -0.000847
      3.13642      3.37531     15.48567        -0.004428     -0.008515     -0.002922
      1.62317      4.86707      5.07595         0.001621     -0.000336      0.000423
      1.51250      4.71642     12.01736        -0.004323     -0.004274      0.005461
      1.62001      4.86573     18.91332         0.002311     -0.000036      0.001065
      0.00000     -0.00000      1.89610        -0.000001      0.000000     -0.002169
     -4.77608      8.27241     15.82923        -0.000001      0.000001     -0.003954
     -0.00000     -0.00000      5.36929        -0.000000      0.000000     -0.009153
      0.00000     -0.00000      8.76517        -0.000002      0.000000     -0.008591
     -0.00000      0.00000     19.15582        -0.000001      0.000001      0.000272
      1.19619      2.07017      1.65118         0.001062      0.001888     -0.000289
      1.19246      2.05815      8.50709        -0.001994     -0.004559      0.004168
      1.19339      2.02405     15.53254         0.001071     -0.001299     -0.003856
      3.58178      6.20164      5.08724        -0.000890     -0.001052      0.001742
      3.48210      5.90594     12.03691         0.001060     -0.002679      0.001807
      3.57627      6.19690     18.95238        -0.001732     -0.001364     -0.001899
      7.16124      0.00084      1.65118        -0.002166     -0.000024     -0.000287
      7.17353      0.00362      8.50709         0.004943      0.000550      0.004167
      7.20259      0.02148     15.53254         0.000586      0.001580     -0.003855
      2.39048      0.00110      5.08724         0.001358     -0.000251      0.001733
      2.69642      0.06261     12.03691         0.001797      0.002258      0.001802
      2.39734     -0.00131     18.95238         0.002045     -0.000812     -0.001896
     -3.58136      6.20139      1.65118         0.001104     -0.001864     -0.000284
     -3.58990      6.21064      8.50709        -0.002945      0.004008      0.004167
     -3.61990      6.22688     15.53254        -0.001659     -0.000281     -0.003854
     -1.19619      2.06967      5.08724        -0.000467      0.001299      0.001739
     -1.40244      2.30386     12.03691        -0.002853      0.000419      0.001804
     -1.19754      2.07682     18.95238        -0.000317      0.002182     -0.001899
     -0.00000      5.51494      6.81489         0.000001      0.000000      0.002739
      0.00000      5.51494     13.80650        -0.000002      0.000004     -0.002387
     -0.00000      5.51494     20.67984        -0.000002     -0.000000     -0.000205
      4.77608      2.75746      6.78388         0.000001     -0.000001      0.002290
      4.77608      2.75747     13.79917         0.000005      0.000003      0.001824
      4.77608      2.75747     20.66010        -0.000001     -0.000003     -0.006591
      4.77608      2.75747      3.37578         0.000001     -0.000001      0.004221
      4.77608      2.75747     10.24267         0.000002      0.000000     -0.003060
      4.77608      2.75747     17.25678        -0.000000      0.000001     -0.003369
      0.00000      5.51494      3.35502        -0.000003     -0.000001      0.000693
      0.00000      5.51494     10.25214         0.000002     -0.000003      0.006866
     -0.00000      5.51494     17.22049        -0.000002      0.000001     -0.001558
      3.67337      0.25065      1.66185        -0.000238      0.000387     -0.001836
      3.69479      0.24929      8.57261         0.000456     -0.000559     -0.002794
      3.70805      0.24998     15.49215         0.000557      0.000913      0.000164
      1.10484      8.01992      5.11275        -0.001352      0.000460      0.005308
      1.27849      8.04008     12.03277        -0.002588     -0.001596      0.000867
      1.10661      8.02063     18.94299         0.000650     -0.000158     -0.001786
      7.49841      3.05591      1.66184        -0.000225     -0.000402     -0.001830
      7.48887      3.07513      8.57261         0.000234      0.000679     -0.002810
      7.48164      3.08628     15.49215        -0.001096      0.000016      0.000140
     -2.72180      5.21927      5.11275         0.000291     -0.001396      0.005277
     -2.82608      5.35957     12.03277         0.002713     -0.001468      0.000889
     -2.72330      5.22045     18.94299        -0.000173      0.000655     -0.001819
      3.15646      4.96585      1.66184         0.000451      0.000007     -0.001822
      3.14458      4.94798      8.57261        -0.000728     -0.000109     -0.002823
      3.13854      4.93615     15.49215         0.000532     -0.000933      0.000152
      1.61695      3.30563      5.11275         0.001087      0.000964      0.005304
      1.54759      3.14517     12.03277        -0.000118      0.003075      0.000855
      1.61669      3.30375     18.94299        -0.000480     -0.000501     -0.001774
     -0.00000     -0.00000      6.34708        -0.000001     -0.000001      0.003651
      0.00000     -0.00000      9.74030        -0.000001      0.000002      0.018664
     -0.00000     -0.00000     20.13478         0.000000      0.000001     -0.000339
     -4.77607      8.27241      2.87441         0.000001     -0.000000      0.001041
     -4.77608      8.27241     16.80893        -0.000003      0.000001      0.003472
 -----------------------------------------------------------------------------------
    total drift:                                0.000031     -0.000024      0.021792


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85186568 eV

  energy  without entropy=     -926.85186568  energy(sigma->0) =     -926.85186568
 
 d Force = 0.8278252E-04[ 0.427E-04, 0.123E-03]  d Energy = 0.8493532E-04-0.215E-05
 d Force =-0.7717519E+00[-0.772E+00,-0.772E+00]  d Ewald  =-0.7717520E+00 0.104E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000085  1 .order   -0.000083   -0.000123   -0.000043
  (g-gl).g = 0.719E-04      g.g   = 0.794E-04  gl.gl    = 0.103E-03
 g(Force)  = 0.794E-04   g(Stress)= 0.000E+00 ortho     = 0.884E-05
 gamma     =   0.69514
 trial     =   1.43622
 opt step  =   2.20149  (harmonic =   2.20149) maximal distance =0.00143385
 next E    =  -926.851875   (d E  =  -0.00009)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60881.00 KBytes
  max/ min on nodes  :       5699.96       4749.25

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    8.15: real time    8.19


----------------------------------------- Iteration   53(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.49
       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    1.60: real time    1.60

 eigenvalue-minimisations  :  4122
 total energy-change (2. order) : 0.1724219E-04  (-0.1482041E-02)
 number of electron     856.0000017 magnetization 
 augmentation part      122.1725437 magnetization 

 Broyden mixing:
  rms(total) = 0.28961E-02    rms(broyden)= 0.28790E-02
  rms(prec ) = 0.29337E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48541.05667247
  -Hartree energ DENC   =    -17782.60939777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24277455
  PAW double counting   =    101212.09149606  -101206.20671311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.23759015
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85184934 eV

  energy without entropy =     -926.85184934  energy(sigma->0) =     -926.85184934


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4100
 total energy-change (2. order) :-0.3412185E-04  (-0.3880059E-04)
 number of electron     856.0000017 magnetization 
 augmentation part      122.1724603 magnetization 

 Broyden mixing:
  rms(total) = 0.11884E-02    rms(broyden)= 0.11833E-02
  rms(prec ) = 0.12491E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9544
  0.9544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48541.05667247
  -Hartree energ DENC   =    -17782.65179454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24575311
  PAW double counting   =    101214.89609226  -101209.01153106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.19798432
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85188346 eV

  energy without entropy =     -926.85188346  energy(sigma->0) =     -926.85188346


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.14: real time    1.15

 eigenvalue-minimisations  :  4117
 total energy-change (2. order) : 0.3557187E-05  (-0.1165255E-05)
 number of electron     856.0000017 magnetization 
 augmentation part      122.1725184 magnetization 

 Broyden mixing:
  rms(total) = 0.72768E-03    rms(broyden)= 0.72710E-03
  rms(prec ) = 0.76829E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5928
  1.0220  2.1635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48541.05667247
  -Hartree energ DENC   =    -17782.65490952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24576960
  PAW double counting   =    101215.47242161  -101209.58853634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.19420634
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85187990 eV

  energy without entropy =     -926.85187990  energy(sigma->0) =     -926.85187990


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.62: real time    0.63
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.98: real time    0.98

 eigenvalue-minimisations  :  3556
 total energy-change (2. order) : 0.1434673E-06  (-0.9129870E-06)
 number of electron     856.0000017 magnetization 
 augmentation part      122.1725184 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48541.05667247
  -Hartree energ DENC   =    -17782.65892954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24568461
  PAW double counting   =    101216.28680572  -101210.40415165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.18886999
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85187976 eV

  energy without entropy =     -926.85187976  energy(sigma->0) =     -926.85187976


--------------------------------------------------------------------------------------------------------




 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 -71.2797       2 -71.5721       3 -71.6633       4 -71.3888       5 -71.9076
       6 -71.2974       7 -71.2797       8 -71.5721       9 -71.6633      10 -71.3888
      11 -71.9076      12 -71.2974      13 -71.2797      14 -71.5721      15 -71.6633
      16 -71.3888      17 -71.9076      18 -71.2973      19 -71.3460      20 -71.9346
      21 -71.3749      22 -71.2576      23 -71.6640      24 -71.5110      25 -71.3459
      26 -71.9346      27 -71.3749      28 -71.2576      29 -71.6640      30 -71.5110
      31 -71.3460      32 -71.9346      33 -71.3749      34 -71.2576      35 -71.6640
      36 -71.5110      37 -71.4970      38 -71.8440      39 -71.8185      40 -71.5998
      41 -72.1757      42 -71.5758      43 -71.4970      44 -71.8439      45 -71.8185
      46 -71.5998      47 -72.1757      48 -71.5758      49 -71.4970      50 -71.8439
      51 -71.8185      52 -71.5998      53 -72.1757      54 -71.5758      55 -71.4755
      56 -71.8074      57 -71.7716      58 -71.5659      59 -72.2832      60 -71.5446
      61 -71.4755      62 -71.8074      63 -71.7716      64 -71.5659      65 -72.2832
      66 -71.5446      67 -71.4755      68 -71.8074      69 -71.7716      70 -71.5659
      71 -72.2832      72 -71.5446      73 -70.9542      74 -71.1665      75 -71.0516
      76 -71.4065      77 -71.0251      78 -44.3570      79 -44.6781      80 -44.6039
      81 -44.4603      82 -45.3026      83 -44.4256      84 -44.3570      85 -44.6781
      86 -44.6039      87 -44.4603      88 -45.3026      89 -44.4256      90 -44.3570
      91 -44.6781      92 -44.6038      93 -44.4603      94 -45.3026      95 -44.4256
      96 -44.8891      97 -45.1976      98 -44.6936      99 -44.7525     100 -45.1263
     101 -44.6219     102 -44.7231     103 -45.2005     104 -44.8206     105 -44.6127
     106 -45.1419     107 -44.7700     108 -86.3127     109 -86.6508     110 -86.6166
     111 -86.4105     112 -87.0076     113 -86.3839     114 -86.3127     115 -86.6508
     116 -86.6166     117 -86.4105     118 -87.0076     119 -86.3839     120 -86.3127
     121 -86.6508     122 -86.6166     123 -86.4105     124 -87.0076     125 -86.3839
     126 -35.7894     127 -36.2579     128 -35.7366     129 -35.6834     130 -35.8128
 
 
 
 E-fermi :   2.2614     XC(G=0):  -9.9334     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4350      2.00000
      2     -36.4343      2.00000
      3     -36.4343      2.00000
      4     -36.3180      2.00000
      5     -36.3078      2.00000
      6     -36.2671      2.00000
      7     -36.2405      2.00000
      8     -35.9967      2.00000
      9     -35.9352      2.00000
     10     -35.8881      2.00000
     11     -35.8789      2.00000
     12     -35.8317      2.00000
     13     -35.8065      2.00000
     14     -35.8050      2.00000
     15     -35.8035      2.00000
     16     -35.8035      2.00000
     17     -35.7403      2.00000
     18     -35.7333      2.00000
     19     -35.7326      2.00000
     20     -35.7298      2.00000
     21     -35.7298      2.00000
     22     -35.5857      2.00000
     23     -35.5829      2.00000
     24     -35.5829      2.00000
     25     -35.5522      2.00000
     26     -35.5495      2.00000
     27     -35.5495      2.00000
     28     -35.4830      2.00000
     29     -35.4803      2.00000
     30     -35.4803      2.00000
     31     -18.6667      2.00000
     32     -18.6667      2.00000
     33     -18.6516      2.00000
     34     -18.4128      2.00000
     35     -18.3616      2.00000
     36     -18.3616      2.00000
     37     -18.3616      2.00000
     38     -18.2923      2.00000
     39     -18.2923      2.00000
     40     -18.1411      2.00000
     41     -18.1147      2.00000
     42     -18.0864      2.00000
     43     -18.0864      2.00000
     44     -18.0560      2.00000
     45     -18.0560      2.00000
     46     -18.0112      2.00000
     47     -17.9293      2.00000
     48     -17.9293      2.00000
     49     -17.7959      2.00000
     50     -17.7376      2.00000
     51     -17.7290      2.00000
     52     -17.7290      2.00000
     53     -17.5965      2.00000
     54     -17.5708      2.00000
     55     -17.5362      2.00000
     56     -17.5289      2.00000
     57     -17.5289      2.00000
     58     -17.4814      2.00000
     59     -17.4814      2.00000
     60     -17.4288      2.00000
     61     -17.4288      2.00000
     62     -17.3901      2.00000
     63     -17.3901      2.00000
     64     -17.3422      2.00000
     65     -17.2858      2.00000
     66     -17.2850      2.00000
     67     -17.2850      2.00000
     68     -17.2446      2.00000
     69     -17.2446      2.00000
     70     -17.2421      2.00000
     71     -17.2313      2.00000
     72     -17.1961      2.00000
     73     -17.1498      2.00000
     74     -17.1239      2.00000
     75     -17.1149      2.00000
     76     -17.1149      2.00000
     77     -17.0920      2.00000
     78     -17.0885      2.00000
     79     -17.0885      2.00000
     80     -17.0489      2.00000
     81     -17.0489      2.00000
     82     -17.0468      2.00000
     83     -17.0197      2.00000
     84     -17.0197      2.00000
     85     -17.0013      2.00000
     86     -17.0013      2.00000
     87     -16.9915      2.00000
     88     -16.9847      2.00000
     89     -16.9847      2.00000
     90     -16.9533      2.00000
     91     -16.9380      2.00000
     92     -16.9380      2.00000
     93     -16.9322      2.00000
     94     -16.9212      2.00000
     95     -16.9024      2.00000
     96     -16.9024      2.00000
     97     -16.8862      2.00000
     98     -16.8862      2.00000
     99     -16.8732      2.00000
    100     -16.8663      2.00000
    101     -16.8594      2.00000
    102     -16.8594      2.00000
    103     -16.8287      2.00000
    104     -16.8287      2.00000
    105     -16.8111      2.00000
    106     -16.8108      2.00000
    107     -16.8108      2.00000
    108     -16.7905      2.00000
    109     -16.7748      2.00000
    110     -16.7677      2.00000
    111     -16.7677      2.00000
    112     -16.7380      2.00000
    113     -16.7309      2.00000
    114     -16.7309      2.00000
    115     -16.7239      2.00000
    116     -16.7156      2.00000
    117     -16.7155      2.00000
    118     -16.7050      2.00000
    119     -16.7050      2.00000
    120     -16.6809      2.00000
    121     -16.6809      2.00000
    122     -16.6454      2.00000
    123     -16.6454      2.00000
    124     -16.6213      2.00000
    125     -16.6159      2.00000
    126     -16.6049      2.00000
    127     -16.6049      2.00000
    128     -16.5901      2.00000
    129     -16.5901      2.00000
    130     -16.5856      2.00000
    131     -16.5105      2.00000
    132     -16.5105      2.00000
    133     -16.4916      2.00000
    134     -16.4713      2.00000
    135     -16.4713      2.00000
    136     -16.4462      2.00000
    137     -16.3915      2.00000
    138     -16.3915      2.00000
    139     -15.8196      2.00000
    140     -15.8196      2.00000
    141     -15.7977      2.00000
    142     -15.7042      2.00000
    143     -15.7042      2.00000
    144     -15.6796      2.00000
    145     -15.5036      2.00000
    146     -15.5036      2.00000
    147     -15.5012      2.00000
    148     -15.4581      2.00000
    149     -15.4350      2.00000
    150     -15.4350      2.00000
    151     -15.4201      2.00000
    152     -15.4121      2.00000
    153     -15.4121      2.00000
    154     -15.3370      2.00000
    155     -15.3285      2.00000
    156     -15.3285      2.00000
    157     -15.2785      2.00000
    158     -15.2663      2.00000
    159     -15.2663      2.00000
    160     -15.2360      2.00000
    161     -15.2342      2.00000
    162     -15.2342      2.00000
    163     -15.2307      2.00000
    164     -15.2040      2.00000
    165     -15.2040      2.00000
    166     -15.1837      2.00000
    167     -15.1820      2.00000
    168     -15.1820      2.00000
    169     -15.1382      2.00000
    170     -15.1382      2.00000
    171     -15.1182      2.00000
    172     -15.1054      2.00000
    173     -15.1054      2.00000
    174     -15.0784      2.00000
    175     -15.0228      2.00000
    176     -15.0189      2.00000
    177     -15.0189      2.00000
    178     -14.9959      2.00000
    179     -14.9959      2.00000
    180     -14.9894      2.00000
    181     -14.9757      2.00000
    182     -14.9757      2.00000
    183     -14.9755      2.00000
    184     -14.9388      2.00000
    185     -14.9027      2.00000
    186     -14.8979      2.00000
    187     -14.8979      2.00000
    188     -14.8805      2.00000
    189     -14.8805      2.00000
    190     -14.8664      2.00000
    191     -14.8040      2.00000
    192     -14.8040      2.00000
    193     -14.7913      2.00000
    194     -14.7154      2.00000
    195     -14.6245      2.00000
    196     -14.5858      2.00000
    197     -14.5023      2.00000
    198      -5.5979      2.00000
    199      -5.3360      2.00000
    200      -5.3360      2.00000
    201      -5.2089      2.00000
    202      -5.1661      2.00000
    203      -5.0099      2.00000
    204      -5.0099      2.00000
    205      -4.9889      2.00000
    206      -4.9589      2.00000
    207      -4.9589      2.00000
    208      -4.8597      2.00000
    209      -4.7785      2.00000
    210      -4.7785      2.00000
    211      -4.7176      2.00000
    212      -4.7176      2.00000
    213      -4.6889      2.00000
    214      -4.6340      2.00000
    215      -4.6340      2.00000
    216      -3.3973      2.00000
    217      -3.3973      2.00000
    218      -3.3916      2.00000
    219      -3.2819      2.00000
    220      -3.1317      2.00000
    221      -3.1317      2.00000
    222      -3.1280      2.00000
    223      -3.1133      2.00000
    224      -3.1133      2.00000
    225      -3.0825      2.00000
    226      -3.0210      2.00000
    227      -2.9814      2.00000
    228      -2.9814      2.00000
    229      -2.9804      2.00000
    230      -2.9696      2.00000
    231      -2.9696      2.00000
    232      -2.8906      2.00000
    233      -2.8777      2.00000
    234      -2.8777      2.00000
    235      -2.8588      2.00000
    236      -2.8349      2.00000
    237      -2.8349      2.00000
    238      -2.7957      2.00000
    239      -2.7957      2.00000
    240      -2.7764      2.00000
    241      -2.7597      2.00000
    242      -2.7008      2.00000
    243      -2.7008      2.00000
    244      -2.6987      2.00000
    245      -2.6872      2.00000
    246      -2.6604      2.00000
    247      -2.6604      2.00000
    248      -2.6541      2.00000
    249      -2.5983      2.00000
    250      -2.5983      2.00000
    251      -2.5848      2.00000
    252      -2.5679      2.00000
    253      -2.5679      2.00000
    254      -2.5203      2.00000
    255      -2.5113      2.00000
    256      -2.4855      2.00000
    257      -2.4855      2.00000
    258      -2.4278      2.00000
    259      -2.4005      2.00000
    260      -2.4005      2.00000
    261      -2.3867      2.00000
    262      -2.3867      2.00000
    263      -2.3799      2.00000
    264      -2.3479      2.00000
    265      -2.3348      2.00000
    266      -2.3348      2.00000
    267      -2.2440      2.00000
    268      -2.2373      2.00000
    269      -2.2373      2.00000
    270      -2.2108      2.00000
    271      -2.2108      2.00000
    272      -2.1406      2.00000
    273      -1.9466      2.00000
    274      -1.6669      2.00000
    275      -1.4375      2.00000
    276      -1.3233      2.00000
    277      -1.2235      2.00000
    278      -1.2234      2.00000
    279      -1.0926      2.00000
    280      -1.0542      2.00000
    281      -0.9988      2.00000
    282      -0.9404      2.00000
    283      -0.9404      2.00000
    284      -0.9032      2.00000
    285      -0.8864      2.00000
    286      -0.8673      2.00000
    287      -0.8166      2.00000
    288      -0.8166      2.00000
    289      -0.7888      2.00000
    290      -0.7888      2.00000
    291      -0.7757      2.00000
    292      -0.7308      2.00000
    293      -0.7308      2.00000
    294      -0.7191      2.00000
    295      -0.6498      2.00000
    296      -0.6498      2.00000
    297      -0.6430      2.00000
    298      -0.6430      2.00000
    299      -0.5784      2.00000
    300      -0.5715      2.00000
    301      -0.5715      2.00000
    302      -0.5618      2.00000
    303      -0.5264      2.00000
    304      -0.5264      2.00000
    305      -0.4949      2.00000
    306      -0.4784      2.00000
    307      -0.4784      2.00000
    308      -0.4544      2.00000
    309      -0.4544      2.00000
    310      -0.4451      2.00000
    311      -0.4260      2.00000
    312      -0.4012      2.00000
    313      -0.3535      2.00000
    314      -0.3535      2.00000
    315      -0.3227      2.00000
    316      -0.3227      2.00000
    317      -0.2958      2.00000
    318      -0.2958      2.00000
    319      -0.2836      2.00000
    320      -0.2836      2.00000
    321      -0.2294      2.00000
    322      -0.2294      2.00000
    323      -0.1955      2.00000
    324      -0.1876      2.00000
    325      -0.1876      2.00000
    326      -0.1613      2.00000
    327      -0.1613      2.00000
    328      -0.1575      2.00000
    329      -0.1347      2.00000
    330      -0.1347      2.00000
    331      -0.0894      2.00000
    332      -0.0894      2.00000
    333      -0.0541      2.00000
    334      -0.0327      2.00000
    335       0.0336      2.00000
    336       0.0336      2.00000
    337       0.0728      2.00000
    338       0.0728      2.00000
    339       0.0835      2.00000
    340       0.1045      2.00000
    341       0.1434      2.00000
    342       0.1591      2.00000
    343       0.1591      2.00000
    344       0.1701      2.00000
    345       0.1997      2.00000
    346       0.1997      2.00000
    347       0.2192      2.00000
    348       0.2566      2.00000
    349       0.2566      2.00000
    350       0.2683      2.00000
    351       0.3277      2.00000
    352       0.3277      2.00000
    353       0.3488      2.00000
    354       0.3488      2.00000
    355       0.3648      2.00000
    356       0.3941      2.00000
    357       0.3984      2.00000
    358       0.3984      2.00000
    359       0.4727      2.00000
    360       0.4727      2.00000
    361       0.5250      2.00000
    362       0.6023      2.00000
    363       0.6023      2.00000
    364       0.6637      2.00000
    365       0.7283      2.00000
    366       0.7847      2.00000
    367       0.7847      2.00000
    368       0.8311      2.00000
    369       0.8311      2.00000
    370       0.8772      2.00000
    371       0.8772      2.00000
    372       0.9276      2.00000
    373       0.9276      2.00000
    374       0.9639      2.00000
    375       1.0087      2.00000
    376       1.0087      2.00000
    377       1.0151      2.00000
    378       1.0796      2.00000
    379       1.0796      2.00000
    380       1.1144      2.00000
    381       1.1144      2.00000
    382       1.1211      2.00000
    383       1.1713      2.00000
    384       1.1713      2.00000
    385       1.1935      2.00000
    386       1.1935      2.00000
    387       1.2075      2.00000
    388       1.2189      2.00000
    389       1.2255      2.00000
    390       1.2255      2.00000
    391       1.2788      2.00000
    392       1.2938      2.00000
    393       1.3398      2.00000
    394       1.3398      2.00000
    395       1.3881      2.00000
    396       1.3881      2.00000
    397       1.3893      2.00000
    398       1.4183      2.00000
    399       1.4183      2.00000
    400       1.4331      2.00000
    401       1.4331      2.00000
    402       1.4524      2.00000
    403       1.4628      2.00000
    404       1.4940      2.00000
    405       1.4940      2.00000
    406       1.5348      2.00000
    407       1.5348      2.00000
    408       1.5391      2.00000
    409       1.5620      2.00000
    410       1.5620      2.00000
    411       1.6041      2.00000
    412       1.6176      2.00000
    413       1.6176      2.00000
    414       1.6423      2.00000
    415       1.6673      2.00000
    416       1.7013      2.00000
    417       1.7013      2.00000
    418       1.7498      2.00000
    419       1.7498      2.00000
    420       1.7771      2.00000
    421       1.7772      2.00000
    422       1.8318      2.00000
    423       1.8683      2.00000
    424       1.8683      2.00000
    425       1.8755      2.00000
    426       1.9455      2.00000
    427       1.9455      2.00000
    428       1.9632      2.00000
    429       6.0581      0.00000
    430       7.4153      0.00000
    431       7.6320      0.00000
    432       7.9849      0.00000
    433       7.9998      0.00000
    434       7.9998      0.00000
    435       8.0759      0.00000
    436       8.1653      0.00000
    437       8.4557      0.00000
    438       8.4595      0.00000
    439       8.4595      0.00000
    440       8.4715      0.00000
    441       8.4827      0.00000
    442       8.4827      0.00000
    443       8.5044      0.00000
    444       8.5722      0.00000
    445       8.5828      0.00000
    446       8.5828      0.00000
    447       8.6306      0.00000
    448       8.6306      0.00000
    449       8.6739      0.00000
    450       8.7165      0.00000
    451       8.7173      0.00000
    452       8.7173      0.00000
    453       8.7543      0.00000
    454       8.8120      0.00000
    455       8.8120      0.00000
    456       8.8739      0.00000
    457       8.8739      0.00000
    458       8.8774      0.00000
    459       8.8995      0.00000
    460       8.8995      0.00000
    461       8.9195      0.00000
    462       8.9195      0.00000
    463       8.9262      0.00000
    464       8.9498      0.00000
    465       9.0044      0.00000
    466       9.0504      0.00000
    467       9.0504      0.00000
    468       9.0812      0.00000
    469       9.1428      0.00000
    470       9.1428      0.00000
    471       9.1635      0.00000
    472       9.1636      0.00000
    473       9.2261      0.00000
    474       9.2261      0.00000
    475       9.2353      0.00000
    476       9.2353      0.00000
    477       9.2464      0.00000
    478       9.2772      0.00000
    479       9.2776      0.00000
    480       9.2776      0.00000
    481       9.3090      0.00000
    482       9.3090      0.00000
    483       9.3672      0.00000
    484       9.3925      0.00000
    485       9.3925      0.00000
    486       9.4114      0.00000
    487       9.4246      0.00000
    488       9.4246      0.00000
    489       9.4441      0.00000
    490       9.4441      0.00000
    491       9.4604      0.00000
    492       9.4605      0.00000
    493       9.4928      0.00000
    494       9.5018      0.00000
    495       9.5018      0.00000
    496       9.5265      0.00000
    497       9.5483      0.00000
    498       9.5483      0.00000
    499       9.5845      0.00000
    500       9.5914      0.00000
    501       9.5914      0.00000
    502       9.6072      0.00000
    503       9.6072      0.00000
    504       9.6410      0.00000
    505       9.6534      0.00000
    506       9.6534      0.00000
    507       9.6796      0.00000
    508       9.6796      0.00000
    509       9.7125      0.00000
    510       9.7275      0.00000
    511       9.7275      0.00000
    512       9.7669      0.00000
    513       9.7684      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4347      2.00000
      2     -36.4345      2.00000
      3     -36.4343      2.00000
      4     -36.3180      2.00000
      5     -36.3078      2.00000
      6     -36.2671      2.00000
      7     -36.2405      2.00000
      8     -35.9967      2.00000
      9     -35.9352      2.00000
     10     -35.8881      2.00000
     11     -35.8789      2.00000
     12     -35.8317      2.00000
     13     -35.8066      2.00000
     14     -35.8050      2.00000
     15     -35.8035      2.00000
     16     -35.8035      2.00000
     17     -35.7403      2.00000
     18     -35.7333      2.00000
     19     -35.7326      2.00000
     20     -35.7298      2.00000
     21     -35.7298      2.00000
     22     -35.5857      2.00000
     23     -35.5829      2.00000
     24     -35.5829      2.00000
     25     -35.5522      2.00000
     26     -35.5495      2.00000
     27     -35.5495      2.00000
     28     -35.4830      2.00000
     29     -35.4803      2.00000
     30     -35.4803      2.00000
     31     -18.7250      2.00000
     32     -18.6518      2.00000
     33     -18.5918      2.00000
     34     -18.4315      2.00000
     35     -18.3872      2.00000
     36     -18.3683      2.00000
     37     -18.3301      2.00000
     38     -18.3057      2.00000
     39     -18.2671      2.00000
     40     -18.1641      2.00000
     41     -18.1375      2.00000
     42     -18.0909      2.00000
     43     -18.0768      2.00000
     44     -18.0544      2.00000
     45     -18.0438      2.00000
     46     -18.0202      2.00000
     47     -17.9575      2.00000
     48     -17.8970      2.00000
     49     -17.7961      2.00000
     50     -17.7795      2.00000
     51     -17.7155      2.00000
     52     -17.6180      2.00000
     53     -17.5801      2.00000
     54     -17.5740      2.00000
     55     -17.5683      2.00000
     56     -17.5282      2.00000
     57     -17.5053      2.00000
     58     -17.4630      2.00000
     59     -17.4541      2.00000
     60     -17.4464      2.00000
     61     -17.4412      2.00000
     62     -17.4374      2.00000
     63     -17.3914      2.00000
     64     -17.3068      2.00000
     65     -17.2941      2.00000
     66     -17.2866      2.00000
     67     -17.2747      2.00000
     68     -17.2616      2.00000
     69     -17.2526      2.00000
     70     -17.2225      2.00000
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    231      -2.9618      2.00000
    232      -2.9480      2.00000
    233      -2.9137      2.00000
    234      -2.8908      2.00000
    235      -2.8483      2.00000
    236      -2.8278      2.00000
    237      -2.8095      2.00000
    238      -2.7839      2.00000
    239      -2.7798      2.00000
    240      -2.7690      2.00000
    241      -2.7526      2.00000
    242      -2.7321      2.00000
    243      -2.7304      2.00000
    244      -2.7195      2.00000
    245      -2.6906      2.00000
    246      -2.6609      2.00000
    247      -2.6398      2.00000
    248      -2.6322      2.00000
    249      -2.6267      2.00000
    250      -2.6073      2.00000
    251      -2.5930      2.00000
    252      -2.5569      2.00000
    253      -2.5379      2.00000
    254      -2.5250      2.00000
    255      -2.4869      2.00000
    256      -2.4600      2.00000
    257      -2.4412      2.00000
    258      -2.4258      2.00000
    259      -2.4160      2.00000
    260      -2.3827      2.00000
    261      -2.3772      2.00000
    262      -2.3691      2.00000
    263      -2.3247      2.00000
    264      -2.3092      2.00000
    265      -2.2645      2.00000
    266      -2.2491      2.00000
    267      -2.2329      2.00000
    268      -2.2202      2.00000
    269      -2.1862      2.00000
    270      -2.1615      2.00000
    271      -2.1278      2.00000
    272      -2.0710      2.00000
    273      -1.9493      2.00000
    274      -1.6591      2.00000
    275      -1.3222      2.00000
    276      -1.2596      2.00000
    277      -1.1802      2.00000
    278      -1.1271      2.00000
    279      -1.1201      2.00000
    280      -1.0535      2.00000
    281      -1.0057      2.00000
    282      -0.9539      2.00000
    283      -0.9087      2.00000
    284      -0.8948      2.00000
    285      -0.8461      2.00000
    286      -0.8352      2.00000
    287      -0.8092      2.00000
    288      -0.8030      2.00000
    289      -0.7990      2.00000
    290      -0.7747      2.00000
    291      -0.7659      2.00000
    292      -0.7336      2.00000
    293      -0.7237      2.00000
    294      -0.7060      2.00000
    295      -0.6868      2.00000
    296      -0.6733      2.00000
    297      -0.6549      2.00000
    298      -0.6271      2.00000
    299      -0.6030      2.00000
    300      -0.5904      2.00000
    301      -0.5835      2.00000
    302      -0.5454      2.00000
    303      -0.5359      2.00000
    304      -0.5216      2.00000
    305      -0.5004      2.00000
    306      -0.4809      2.00000
    307      -0.4385      2.00000
    308      -0.4312      2.00000
    309      -0.4238      2.00000
    310      -0.4164      2.00000
    311      -0.3909      2.00000
    312      -0.3781      2.00000
    313      -0.3667      2.00000
    314      -0.3544      2.00000
    315      -0.3442      2.00000
    316      -0.3314      2.00000
    317      -0.3158      2.00000
    318      -0.3003      2.00000
    319      -0.2894      2.00000
    320      -0.2781      2.00000
    321      -0.2641      2.00000
    322      -0.2515      2.00000
    323      -0.2378      2.00000
    324      -0.2249      2.00000
    325      -0.2053      2.00000
    326      -0.1937      2.00000
    327      -0.1774      2.00000
    328      -0.1693      2.00000
    329      -0.1667      2.00000
    330      -0.1288      2.00000
    331      -0.0998      2.00000
    332      -0.0613      2.00000
    333      -0.0425      2.00000
    334      -0.0385      2.00000
    335      -0.0324      2.00000
    336      -0.0126      2.00000
    337       0.0148      2.00000
    338       0.0257      2.00000
    339       0.0371      2.00000
    340       0.0722      2.00000
    341       0.1013      2.00000
    342       0.1230      2.00000
    343       0.1543      2.00000
    344       0.1651      2.00000
    345       0.1833      2.00000
    346       0.1944      2.00000
    347       0.2136      2.00000
    348       0.2284      2.00000
    349       0.2687      2.00000
    350       0.2925      2.00000
    351       0.2999      2.00000
    352       0.3385      2.00000
    353       0.3649      2.00000
    354       0.3806      2.00000
    355       0.4080      2.00000
    356       0.4327      2.00000
    357       0.4475      2.00000
    358       0.4812      2.00000
    359       0.5047      2.00000
    360       0.5130      2.00000
    361       0.6035      2.00000
    362       0.6141      2.00000
    363       0.6372      2.00000
    364       0.6586      2.00000
    365       0.6749      2.00000
    366       0.7342      2.00000
    367       0.7772      2.00000
    368       0.8375      2.00000
    369       0.8580      2.00000
    370       0.8796      2.00000
    371       0.8910      2.00000
    372       0.9455      2.00000
    373       0.9558      2.00000
    374       0.9674      2.00000
    375       1.0072      2.00000
    376       1.0407      2.00000
    377       1.0625      2.00000
    378       1.0634      2.00000
    379       1.0830      2.00000
    380       1.1200      2.00000
    381       1.1374      2.00000
    382       1.1515      2.00000
    383       1.1867      2.00000
    384       1.1929      2.00000
    385       1.2077      2.00000
    386       1.2191      2.00000
    387       1.2261      2.00000
    388       1.2336      2.00000
    389       1.2478      2.00000
    390       1.2778      2.00000
    391       1.2848      2.00000
    392       1.2972      2.00000
    393       1.3230      2.00000
    394       1.3429      2.00000
    395       1.3511      2.00000
    396       1.3563      2.00000
    397       1.3710      2.00000
    398       1.3880      2.00000
    399       1.3971      2.00000
    400       1.4168      2.00000
    401       1.4273      2.00000
    402       1.4350      2.00000
    403       1.4573      2.00000
    404       1.4654      2.00000
    405       1.4717      2.00000
    406       1.4901      2.00000
    407       1.5147      2.00000
    408       1.5307      2.00000
    409       1.5512      2.00000
    410       1.5670      2.00000
    411       1.5752      2.00000
    412       1.5832      2.00000
    413       1.5988      2.00000
    414       1.6213      2.00000
    415       1.6478      2.00000
    416       1.6677      2.00000
    417       1.6801      2.00000
    418       1.6976      2.00000
    419       1.7177      2.00000
    420       1.7375      2.00000
    421       1.7556      2.00000
    422       1.7747      2.00000
    423       1.7911      2.00000
    424       1.8353      2.00000
    425       1.8874      2.00000
    426       1.9188      2.00000
    427       1.9488      2.00000
    428       1.9987      2.00000
    429       6.2945      0.00000
    430       7.7148      0.00000
    431       7.8632      0.00000
    432       7.9065      0.00000
    433       7.9194      0.00000
    434       8.0560      0.00000
    435       8.1624      0.00000
    436       8.2445      0.00000
    437       8.2799      0.00000
    438       8.3282      0.00000
    439       8.3919      0.00000
    440       8.4114      0.00000
    441       8.4950      0.00000
    442       8.5121      0.00000
    443       8.5245      0.00000
    444       8.5718      0.00000
    445       8.6170      0.00000
    446       8.6206      0.00000
    447       8.6454      0.00000
    448       8.6573      0.00000
    449       8.6817      0.00000
    450       8.6961      0.00000
    451       8.7368      0.00000
    452       8.7921      0.00000
    453       8.7979      0.00000
    454       8.8194      0.00000
    455       8.8439      0.00000
    456       8.8604      0.00000
    457       8.8771      0.00000
    458       8.8995      0.00000
    459       8.9109      0.00000
    460       8.9322      0.00000
    461       8.9438      0.00000
    462       8.9552      0.00000
    463       8.9895      0.00000
    464       9.0119      0.00000
    465       9.0277      0.00000
    466       9.0457      0.00000
    467       9.0673      0.00000
    468       9.0962      0.00000
    469       9.1130      0.00000
    470       9.1209      0.00000
    471       9.1347      0.00000
    472       9.1517      0.00000
    473       9.1705      0.00000
    474       9.1807      0.00000
    475       9.2016      0.00000
    476       9.2248      0.00000
    477       9.2287      0.00000
    478       9.2386      0.00000
    479       9.2585      0.00000
    480       9.2872      0.00000
    481       9.2936      0.00000
    482       9.3064      0.00000
    483       9.3154      0.00000
    484       9.3288      0.00000
    485       9.3543      0.00000
    486       9.3612      0.00000
    487       9.3724      0.00000
    488       9.3869      0.00000
    489       9.4104      0.00000
    490       9.4195      0.00000
    491       9.4359      0.00000
    492       9.4449      0.00000
    493       9.4702      0.00000
    494       9.4931      0.00000
    495       9.5020      0.00000
    496       9.5132      0.00000
    497       9.5177      0.00000
    498       9.5334      0.00000
    499       9.5386      0.00000
    500       9.5613      0.00000
    501       9.5667      0.00000
    502       9.5756      0.00000
    503       9.5887      0.00000
    504       9.6114      0.00000
    505       9.6198      0.00000
    506       9.6311      0.00000
    507       9.6481      0.00000
    508       9.6552      0.00000
    509       9.6629      0.00000
    510       9.6865      0.00000
    511       9.6873      0.00000
    512       9.7120      0.00000
    513       9.7191      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
 12.340 -15.028   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.028  18.321  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.520   0.026   0.020  10.242  -0.035  -0.027
 -0.065   0.083   0.026  -8.598  -0.053  -0.035  10.347   0.071
 -0.043   0.054   0.020  -0.053  -8.550  -0.027   0.071  10.283
 -0.029   0.037  10.242  -0.035  -0.027 -12.161   0.047   0.036
  0.082  -0.105  -0.035  10.347   0.071   0.047 -12.302  -0.095
  0.054  -0.069  -0.027   0.071  10.283   0.036  -0.095 -12.216
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.152  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16632.35885-16632.36993-15276.78561     0.00272    -0.00162    -0.00056
  Hartree  5687.95657  5687.94990  6406.76301     0.00020    -0.00072    -0.00035
  E(xc)   -4017.18270 -4017.18286 -4012.28867    -0.00012    -0.00001    -0.00000
  Local   -2185.84477 -2185.82992 -4199.81986    -0.00524     0.00225     0.00102
  n-local -2152.74073 -2152.74045 -2169.27582     0.00161     0.00000     0.00002
  augment  1156.32290  1156.32501  1158.77111     0.00090     0.00001    -0.00001
  Kinetic 14973.89789 14973.89700 14923.55781    -0.00084     0.00023    -0.00008
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.96990   -49.97144   -49.09824    -0.00077     0.00016     0.00005
  in kB     -48.86422   -48.86573   -48.01184    -0.00075     0.00015     0.00005
  external pressure =      -48.58 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.444E+01 0.107E+03   -.111E+03 0.504E+01 -.134E+03   0.175E+02 -.948E+01 0.267E+02   -.462E-05 0.832E-04 0.528E-03
   0.977E+02 0.107E+02 0.708E+02   -.116E+03 -.221E+01 -.982E+02   0.185E+02 -.846E+01 0.274E+02   -.133E-04 -.189E-03 0.312E-03
   0.131E+03 0.157E+02 0.129E+03   -.148E+03 -.536E+01 -.154E+03   0.172E+02 -.104E+02 0.256E+02   0.110E-02 -.169E-03 0.771E-03
   -.866E+02 0.263E+01 -.126E+03   0.103E+03 -.137E+02 0.153E+03   -.159E+02 0.110E+02 -.267E+02   0.525E-04 0.235E-03 -.757E-03
   -.153E+03 -.111E+02 -.741E+02   0.171E+03 0.150E+01 0.102E+03   -.181E+02 0.964E+01 -.277E+02   0.705E-03 0.402E-03 -.182E-03
   -.877E+02 -.171E+01 -.898E+02   0.104E+03 -.880E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   0.147E-03 0.226E-03 0.132E-03
   -.507E+02 0.790E+02 0.107E+03   0.513E+02 -.989E+02 -.134E+03   -.521E+00 0.199E+02 0.267E+02   -.695E-04 -.455E-04 0.528E-03
   -.581E+02 0.793E+02 0.708E+02   0.601E+02 -.996E+02 -.982E+02   -.194E+01 0.203E+02 0.274E+02   0.170E-03 0.812E-04 0.308E-03
   -.791E+02 0.106E+03 0.129E+03   0.787E+02 -.126E+03 -.154E+03   0.389E+00 0.200E+02 0.256E+02   -.402E-03 0.103E-02 0.770E-03
   0.410E+02 -.763E+02 -.126E+03   -.394E+02 0.956E+02 0.153E+03   -.162E+01 -.193E+02 -.267E+02   -.229E-03 -.715E-04 -.757E-03
   0.860E+02 -.127E+03 -.741E+02   -.867E+02 0.147E+03 0.102E+03   0.686E+00 -.205E+02 -.277E+02   -.702E-03 0.411E-03 -.182E-03
   0.453E+02 -.751E+02 -.898E+02   -.445E+02 0.947E+02 0.117E+03   -.823E+00 -.196E+02 -.276E+02   -.270E-03 0.121E-04 0.131E-03
   -.431E+02 -.835E+02 0.107E+03   0.600E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   0.742E-04 -.385E-04 0.528E-03
   -.396E+02 -.900E+02 0.708E+02   0.562E+02 0.102E+03 -.982E+02   -.166E+02 -.118E+02 0.274E+02   -.152E-03 0.108E-03 0.308E-03
   -.519E+02 -.121E+03 0.129E+03   0.695E+02 0.131E+03 -.154E+03   -.176E+02 -.968E+01 0.256E+02   -.695E-03 -.866E-03 0.770E-03
   0.456E+02 0.737E+02 -.126E+03   -.631E+02 -.819E+02 0.153E+03   0.175E+02 0.824E+01 -.267E+02   0.176E-03 -.164E-03 -.756E-03
   0.667E+02 0.138E+03 -.741E+02   -.841E+02 -.149E+03 0.102E+03   0.174E+02 0.108E+02 -.277E+02   -.771E-06 -.812E-03 -.185E-03
   0.424E+02 0.768E+02 -.898E+02   -.597E+02 -.859E+02 0.117E+03   0.174E+02 0.909E+01 -.276E+02   0.122E-03 -.240E-03 0.135E-03
   -.938E+02 -.576E+01 0.895E+02   0.112E+03 -.348E+01 -.117E+03   -.178E+02 0.924E+01 0.272E+02   -.462E-06 0.240E-03 -.235E-03
   -.147E+03 -.105E+02 0.644E+02   0.166E+03 0.158E+01 -.918E+02   -.186E+02 0.892E+01 0.274E+02   -.766E-04 -.973E-05 -.201E-03
   -.921E+02 -.982E+00 0.129E+03   0.109E+03 -.876E+01 -.156E+03   -.171E+02 0.974E+01 0.264E+02   -.104E-03 0.182E-03 0.445E-03
   0.876E+02 0.330E+00 -.108E+03   -.104E+03 0.104E+02 0.135E+03   0.163E+02 -.107E+02 -.272E+02   -.170E-03 -.396E-04 -.694E-03
   0.116E+03 0.906E+01 -.129E+03   -.132E+03 0.233E+01 0.155E+03   0.160E+02 -.114E+02 -.262E+02   0.799E-03 -.579E-04 -.157E-03
   0.923E+02 0.762E+01 -.683E+02   -.110E+03 0.220E+01 0.964E+02   0.173E+02 -.982E+01 -.280E+02   0.536E-03 0.841E-04 -.243E-03
   0.519E+02 -.784E+02 0.895E+02   -.528E+02 0.984E+02 -.117E+03   0.906E+00 -.201E+02 0.272E+02   -.208E-03 -.119E-03 -.235E-03
   0.826E+02 -.122E+03 0.644E+02   -.841E+02 0.143E+03 -.918E+02   0.156E+01 -.205E+02 0.274E+02   0.445E-04 -.627E-04 -.201E-03
   0.469E+02 -.792E+02 0.129E+03   -.470E+02 0.989E+02 -.156E+03   0.119E+00 -.197E+02 0.264E+02   -.106E-03 -.179E-03 0.444E-03
   -.441E+02 0.757E+02 -.108E+03   0.430E+02 -.952E+02 0.135E+03   0.112E+01 0.195E+02 -.272E+02   0.119E-03 -.129E-03 -.693E-03
   -.657E+02 0.958E+02 -.129E+03   0.639E+02 -.115E+03 0.155E+03   0.185E+01 0.196E+02 -.262E+02   -.350E-03 0.721E-03 -.157E-03
   -.527E+02 0.761E+02 -.683E+02   0.529E+02 -.960E+02 0.964E+02   -.161E+00 0.199E+02 -.280E+02   -.339E-03 0.421E-03 -.243E-03
   0.419E+02 0.841E+02 0.895E+02   -.588E+02 -.950E+02 -.117E+03   0.169E+02 0.108E+02 0.272E+02   0.207E-03 -.120E-03 -.234E-03
   0.644E+02 0.133E+03 0.644E+02   -.814E+02 -.144E+03 -.918E+02   0.170E+02 0.116E+02 0.274E+02   0.316E-04 0.687E-04 -.201E-03
   0.452E+02 0.802E+02 0.129E+03   -.622E+02 -.902E+02 -.156E+03   0.170E+02 0.995E+01 0.264E+02   0.210E-03 -.124E-05 0.443E-03
   -.435E+02 -.760E+02 -.108E+03   0.609E+02 0.848E+02 0.135E+03   -.174E+02 -.877E+01 -.272E+02   0.529E-04 0.168E-03 -.693E-03
   -.500E+02 -.105E+03 -.129E+03   0.679E+02 0.113E+03 0.155E+03   -.179E+02 -.819E+01 -.262E+02   -.449E-03 -.663E-03 -.156E-03
   -.395E+02 -.837E+02 -.683E+02   0.567E+02 0.938E+02 0.964E+02   -.172E+02 -.101E+02 -.280E+02   -.196E-03 -.506E-03 -.241E-03
   -.634E+02 -.240E+02 0.326E+00   0.891E+02 0.432E+02 -.275E+00   -.257E+02 -.192E+02 -.513E-01   -.177E-03 -.344E-04 0.408E-04
   -.664E+02 -.217E+02 -.350E+02   0.922E+02 0.409E+02 0.351E+02   -.258E+02 -.192E+02 -.813E-01   -.754E-03 -.323E-03 0.258E-03
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 -----------------------------------------------------------------------------------------------
   -.141E-03 -.114E-03 -.123E+03   0.106E-12 0.545E-13 0.426E-13   0.231E-03 0.143E-03 0.123E+03   -.381E-05 0.511E-05 0.334E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84150      0.68375      0.42268        -0.001354     -0.001268     -0.002304
      2.82381      0.65047      7.35652        -0.005872      0.002507     -0.004656
      2.91805      0.71489     14.23190        -0.001830      0.005159     -0.004691
      1.86229      7.53201      6.38070        -0.001728      0.000860     -0.002027
      2.10612      7.59904     13.26858        -0.001251      0.006897     -0.012022
      1.88328      7.55054     20.19962         0.003885      0.002478      0.004535
      7.53928      2.11893      0.42269         0.001774     -0.000545     -0.002314
      7.57694      2.12025      7.35652         0.000763     -0.006306     -0.004601
      7.47401      2.16966     14.23190        -0.003555     -0.004151     -0.004670
     -2.67799      6.11919      6.38071         0.000118     -0.001904     -0.001994
     -2.85795      6.29684     13.26858        -0.005349     -0.004526     -0.012027
     -2.70453      6.12811     20.19962        -0.004097      0.002154      0.004584
      3.94747      5.46973      0.42269        -0.000411      0.001814     -0.002320
      3.92750      5.50170      7.35652         0.005071      0.003809     -0.004584
      3.93617      5.38786     14.23190         0.005373     -0.001000     -0.004670
      0.81570      2.89361      6.38070         0.001592      0.001052     -0.002009
      0.75183      2.64894     13.26857         0.006586     -0.002387     -0.011987
      0.82124      2.86617     20.19962         0.000227     -0.004592      0.004493
      1.94673      7.59500      3.88110         0.005947      0.000965     -0.011770
      2.13342      7.62374     10.80448        -0.009526      0.000493      0.005090
      1.92958      7.58035     17.69789        -0.001492     -0.000576     -0.002127
      2.90506      0.72683      2.92414        -0.003226      0.000576      0.004154
      2.97482      0.75156      9.85830         0.003391      0.004815      0.004335
      2.90515      0.69439     16.73645        -0.004137      0.007292      0.014060
     -2.77477      6.16084      3.88111        -0.003814      0.004640     -0.011727
     -2.89298      6.30813     10.80448         0.004331     -0.008468      0.005044
     -2.75350      6.15330     17.69789         0.001246     -0.001045     -0.002070
      7.47017      2.15244      2.92414         0.001115     -0.003063      0.004128
      7.41387      2.20050      9.85830        -0.005865      0.000530      0.004329
      7.49822      2.16874     16.73645        -0.004239     -0.007235      0.014079
      0.82803      2.78897      3.88110        -0.002149     -0.005643     -0.011780
      0.75957      2.61295     10.80448         0.005198      0.008003      0.005089
      0.82391      2.81117     17.69789         0.000257      0.001591     -0.002104
      3.95300      5.39314      2.92414         0.002095      0.002494      0.004123
      3.93954      5.32035      9.85830         0.002489     -0.005338      0.004360
      3.92486      5.40928     16.73645         0.008370     -0.000067      0.014061
     -0.84698      4.02816      1.67063        -0.000728     -0.000213     -0.000875
     -0.85768      4.04793      8.61436         0.001923     -0.001633      0.001224
     -0.86109      4.05379     15.46270         0.005176      0.001767      0.000450
      5.61916      4.25176      5.13395        -0.001429      0.001485     -0.001425
      5.58110      4.30929     12.03915        -0.000102     -0.003224     -0.000922
      5.61977      4.24992     18.94485        -0.001292     -0.001430     -0.001192
      1.71107      5.52481      1.67063         0.000562     -0.000529     -0.000880
      1.69931      5.50567      8.61436         0.000489      0.002472      0.001223
      1.69594      5.49979     15.46271        -0.004093      0.003586      0.000451
      3.06045      2.74047      5.13394        -0.000621     -0.001965     -0.001429
      3.02965      2.67872     12.03915         0.002881      0.001513     -0.000915
      3.06174      2.74191     18.94484         0.001844     -0.000382     -0.001201
     -0.86410      6.99183      1.67063         0.000177      0.000740     -0.000883
     -0.84163      6.99122      8.61436        -0.002365     -0.000860      0.001224
     -0.83485      6.99124     15.46271        -0.001058     -0.005314      0.000446
      5.64863      1.28019      5.13394         0.002004      0.000444     -0.001430
      5.71749      1.28440     12.03915        -0.002745      0.001651     -0.000917
      5.64673      1.28058     18.94485        -0.000588      0.001801     -0.001195
      5.02723      1.03020      1.62921         0.000890     -0.001349      0.000755
      5.04627      1.02935      8.50603         0.008851      0.001223     -0.001263
      5.06089      1.02863     15.48572         0.011407      0.000996     -0.002271
     -0.25054      7.24465      5.07591         0.001124      0.002611     -0.000150
     -0.06476      7.22397     12.01765         0.007759     -0.000893      0.005343
     -0.24777      7.24255     18.91340        -0.000797      0.002608      0.001348
      6.14636      3.83860      1.62920         0.000749      0.001430      0.000755
      6.13758      3.85552      8.50602        -0.005442      0.007027     -0.001258
      6.13088      3.86854     15.48572        -0.006527      0.009361     -0.002269
     -1.37270      4.43311      5.07590        -0.002784     -0.000312     -0.000144
     -1.44768      4.60435     12.01765        -0.003202      0.007231      0.005341
     -1.37227      4.43657     18.91340        -0.001896     -0.001983      0.001352
      3.15465      3.40360      1.62921        -0.001615     -0.000096      0.000759
      3.14440      3.38754      8.50603        -0.003363     -0.008244     -0.001263
      3.13646      3.37523     15.48571        -0.004849     -0.010365     -0.002273
      1.62323      4.86706      5.07590         0.001691     -0.002328     -0.000148
      1.51244      4.71651     12.01765        -0.004649     -0.006383      0.005347
      1.62003      4.86571     18.91340         0.002665     -0.000599      0.001344
      0.00000     -0.00000      1.89609        -0.000001      0.000000     -0.004599
     -4.77608      8.27241     15.82944        -0.000003      0.000002     -0.007682
     -0.00000     -0.00000      5.36932         0.000001      0.000000     -0.018370
      0.00000     -0.00000      8.76567        -0.000002     -0.000001     -0.024101
     -0.00000      0.00000     19.15568        -0.000002     -0.000001      0.000885
      1.19623      2.07017      1.65118         0.000982      0.001961     -0.000796
      1.19244      2.05811      8.50712        -0.001780     -0.004122      0.003583
      1.19344      2.02398     15.53260         0.001236     -0.000947     -0.004261
      3.58176      6.20169      5.08722        -0.001000     -0.001645      0.002311
      3.48215      5.90584     12.03694         0.000833     -0.002486      0.002217
      3.57624      6.19692     18.95236        -0.001759     -0.001536     -0.001870
      7.16122      0.00088      1.65118        -0.002191     -0.000131     -0.000792
      7.17357      0.00362      8.50712         0.004458      0.000515      0.003579
      7.20262      0.02157     15.53260         0.000197      0.001547     -0.004262
      2.39045      0.00105      5.08722         0.001922     -0.000046      0.002304
      2.69647      0.06271     12.03694         0.001742      0.001970      0.002209
      2.39734     -0.00135     18.95236         0.002216     -0.000762     -0.001877
     -3.58137      6.20136      1.65118         0.001209     -0.001832     -0.000786
     -3.58992      6.21068      8.50712        -0.002673      0.003604      0.003577
     -3.61999      6.22687     15.53260        -0.001435     -0.000603     -0.004257
     -1.19614      2.06967      5.08722        -0.000932      0.001683      0.002310
     -1.40255      2.30387     12.03694        -0.002579      0.000516      0.002212
     -1.19750      2.07683     18.95236        -0.000446      0.002305     -0.001876
     -0.00000      5.51494      6.81496         0.000002     -0.000000      0.002217
      0.00000      5.51494     13.80656        -0.000004      0.000000     -0.001534
     -0.00000      5.51494     20.67979        -0.000002     -0.000001     -0.000021
      4.77608      2.75746      6.78383         0.000001      0.000000      0.002328
      4.77608      2.75747     13.79907         0.000009      0.000003      0.003417
      4.77608      2.75747     20.65999        -0.000002     -0.000005     -0.005619
      4.77608      2.75747      3.37583         0.000001     -0.000001      0.003438
      4.77608      2.75747     10.24264         0.000003     -0.000003     -0.004162
      4.77608      2.75747     17.25674         0.000001      0.000002     -0.003645
      0.00000      5.51494      3.35503        -0.000005     -0.000001      0.000750
      0.00000      5.51494     10.25227         0.000003     -0.000007      0.005813
     -0.00000      5.51494     17.22052        -0.000008      0.000002     -0.001604
      3.67334      0.25065      1.66184         0.001693      0.000263     -0.003759
      3.69487      0.24934      8.57251         0.001309     -0.002084     -0.001923
      3.70815      0.25003     15.49230         0.002415      0.000596     -0.003713
      1.10490      8.01997      5.11262        -0.005591     -0.000448      0.013519
      1.27845      8.04007     12.03276        -0.001460     -0.004899      0.002842
      1.10662      8.02070     18.94302        -0.000156     -0.002086     -0.003351
      7.49842      3.05588      1.66184        -0.001111      0.001333     -0.003727
      7.48879      3.07518      8.57250         0.001093      0.002190     -0.001983
      7.48154      3.08634     15.49230        -0.001810      0.001777     -0.003755
     -2.72188      5.21930      5.11263         0.003247     -0.004589      0.013435
     -2.82606      5.35955     12.03276         0.005145      0.001110      0.002898
     -2.72337      5.22042     18.94302         0.001949      0.000927     -0.003465
      3.15647      4.96587      1.66183        -0.000619     -0.001601     -0.003717
      3.14458      4.94789      8.57251        -0.002495     -0.000093     -0.002023
      3.13854      4.93604     15.49230        -0.000647     -0.002390     -0.003731
      1.61697      3.30555      5.11262         0.002435      0.005137      0.013511
      1.54760      3.14520     12.03276        -0.003597      0.003885      0.002803
      1.61674      3.30370     18.94301        -0.001769      0.001130     -0.003327
     -0.00000     -0.00000      6.34690        -0.000002     -0.000002      0.012704
      0.00000     -0.00000      9.74046        -0.000001      0.000002      0.034633
     -0.00000     -0.00000     20.13466        -0.000001      0.000001     -0.001189
     -4.77607      8.27241      2.87434        -0.000000     -0.000001      0.003604
     -4.77608      8.27241     16.80905        -0.000003      0.000000      0.007609
 -----------------------------------------------------------------------------------
    total drift:                                0.000086      0.000034      0.022412


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85187976 eV

  energy  without entropy=     -926.85187976  energy(sigma->0) =     -926.85187976
 
 d Force = 0.1326979E-04[ 0.378E-05, 0.228E-04]  d Energy = 0.1407864E-04-0.809E-06
 d Force =-0.4114003E+00[-0.411E+00,-0.411E+00]  d Ewald  =-0.4114003E+00-0.680E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60881.05 KBytes
  max/ min on nodes  :       5699.90       4749.19

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.13: real time    7.16


----------------------------------------- Iteration   54(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4122
 total energy-change (2. order) :-0.2307679E-04  (-0.1323384E-02)
 number of electron     856.0000018 magnetization 
 augmentation part      122.1725786 magnetization 

 Broyden mixing:
  rms(total) = 0.21390E-02    rms(broyden)= 0.21215E-02
  rms(prec ) = 0.21847E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.88773254
  -Hartree energ DENC   =    -17782.83813868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24544136
  PAW double counting   =    101216.39696363  -101210.51444215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.17824815
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85190298 eV

  energy without entropy =     -926.85190298  energy(sigma->0) =     -926.85190298


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.11: real time    1.11

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) :-0.2989591E-04  (-0.3415287E-04)
 number of electron     856.0000018 magnetization 
 augmentation part      122.1725508 magnetization 

 Broyden mixing:
  rms(total) = 0.10187E-02    rms(broyden)= 0.10142E-02
  rms(prec ) = 0.10760E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8699
  0.8699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.88773254
  -Hartree energ DENC   =    -17782.83817057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24541774
  PAW double counting   =    101216.34459721  -101210.46204695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.17825132
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85193287 eV

  energy without entropy =     -926.85193287  energy(sigma->0) =     -926.85193287


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.10

 eigenvalue-minimisations  :  3978
 total energy-change (2. order) : 0.2778281E-05  (-0.1008543E-05)
 number of electron     856.0000018 magnetization 
 augmentation part      122.1725529 magnetization 

 Broyden mixing:
  rms(total) = 0.67866E-03    rms(broyden)= 0.67818E-03
  rms(prec ) = 0.72213E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6310
  1.0377  2.2242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.88773254
  -Hartree energ DENC   =    -17782.83790016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24528914
  PAW double counting   =    101216.31445006  -101210.43191107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.17837909
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85193009 eV

  energy without entropy =     -926.85193009  energy(sigma->0) =     -926.85193009


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.62: real time    0.63
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.98: real time    0.98

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) : 0.3518508E-06  (-0.9802182E-06)
 number of electron     856.0000018 magnetization 
 augmentation part      122.1725529 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.88773254
  -Hartree energ DENC   =    -17782.84093574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24519709
  PAW double counting   =    101216.23603270  -101210.35367039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.17507441
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85192974 eV

  energy without entropy =     -926.85192974  energy(sigma->0) =     -926.85192974


--------------------------------------------------------------------------------------------------------




 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 -71.2793       2 -71.5723       3 -71.6635       4 -71.3887       5 -71.9080
       6 -71.2970       7 -71.2793       8 -71.5723       9 -71.6635      10 -71.3887
      11 -71.9080      12 -71.2971      13 -71.2793      14 -71.5723      15 -71.6635
      16 -71.3887      17 -71.9080      18 -71.2970      19 -71.3457      20 -71.9351
      21 -71.3748      22 -71.2572      23 -71.6642      24 -71.5112      25 -71.3457
      26 -71.9351      27 -71.3748      28 -71.2572      29 -71.6642      30 -71.5112
      31 -71.3457      32 -71.9351      33 -71.3748      34 -71.2572      35 -71.6642
      36 -71.5112      37 -71.4967      38 -71.8441      39 -71.8188      40 -71.5997
      41 -72.1758      42 -71.5757      43 -71.4967      44 -71.8441      45 -71.8188
      46 -71.5997      47 -72.1758      48 -71.5757      49 -71.4967      50 -71.8441
      51 -71.8188      52 -71.5997      53 -72.1758      54 -71.5757      55 -71.4750
      56 -71.8072      57 -71.7715      58 -71.5657      59 -72.2837      60 -71.5445
      61 -71.4750      62 -71.8072      63 -71.7715      64 -71.5657      65 -72.2836
      66 -71.5445      67 -71.4750      68 -71.8072      69 -71.7715      70 -71.5657
      71 -72.2836      72 -71.5445      73 -70.9536      74 -71.1668      75 -71.0517
      76 -71.4072      77 -71.0249      78 -44.3565      79 -44.6783      80 -44.6040
      81 -44.4601      82 -45.3035      83 -44.4252      84 -44.3565      85 -44.6783
      86 -44.6040      87 -44.4601      88 -45.3035      89 -44.4252      90 -44.3565
      91 -44.6783      92 -44.6040      93 -44.4601      94 -45.3035      95 -44.4252
      96 -44.8892      97 -45.1975      98 -44.6933      99 -44.7520     100 -45.1263
     101 -44.6216     102 -44.7228     103 -45.2003     104 -44.8200     105 -44.6126
     106 -45.1426     107 -44.7701     108 -86.3124     109 -86.6511     110 -86.6170
     111 -86.4105     112 -87.0077     113 -86.3838     114 -86.3124     115 -86.6511
     116 -86.6170     117 -86.4105     118 -87.0077     119 -86.3838     120 -86.3124
     121 -86.6511     122 -86.6170     123 -86.4105     124 -87.0077     125 -86.3838
     126 -35.7896     127 -36.2578     128 -35.7363     129 -35.6829     130 -35.8127
 
 
 
 E-fermi :   2.2613     XC(G=0):  -9.9334     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4359      2.00000
      2     -36.4352      2.00000
      3     -36.4352      2.00000
      4     -36.3180      2.00000
      5     -36.3076      2.00000
      6     -36.2678      2.00000
      7     -36.2405      2.00000
      8     -35.9968      2.00000
      9     -35.9347      2.00000
     10     -35.8881      2.00000
     11     -35.8784      2.00000
     12     -35.8314      2.00000
     13     -35.8067      2.00000
     14     -35.8047      2.00000
     15     -35.8038      2.00000
     16     -35.8038      2.00000
     17     -35.7400      2.00000
     18     -35.7335      2.00000
     19     -35.7325      2.00000
     20     -35.7300      2.00000
     21     -35.7300      2.00000
     22     -35.5855      2.00000
     23     -35.5828      2.00000
     24     -35.5827      2.00000
     25     -35.5518      2.00000
     26     -35.5491      2.00000
     27     -35.5491      2.00000
     28     -35.4825      2.00000
     29     -35.4798      2.00000
     30     -35.4798      2.00000
     31     -18.6671      2.00000
     32     -18.6671      2.00000
     33     -18.6521      2.00000
     34     -18.4128      2.00000
     35     -18.3617      2.00000
     36     -18.3616      2.00000
     37     -18.3616      2.00000
     38     -18.2924      2.00000
     39     -18.2924      2.00000
     40     -18.1409      2.00000
     41     -18.1145      2.00000
     42     -18.0862      2.00000
     43     -18.0862      2.00000
     44     -18.0559      2.00000
     45     -18.0559      2.00000
     46     -18.0109      2.00000
     47     -17.9289      2.00000
     48     -17.9289      2.00000
     49     -17.7963      2.00000
     50     -17.7382      2.00000
     51     -17.7298      2.00000
     52     -17.7297      2.00000
     53     -17.5971      2.00000
     54     -17.5713      2.00000
     55     -17.5362      2.00000
     56     -17.5294      2.00000
     57     -17.5294      2.00000
     58     -17.4818      2.00000
     59     -17.4818      2.00000
     60     -17.4290      2.00000
     61     -17.4290      2.00000
     62     -17.3905      2.00000
     63     -17.3905      2.00000
     64     -17.3420      2.00000
     65     -17.2860      2.00000
     66     -17.2851      2.00000
     67     -17.2851      2.00000
     68     -17.2450      2.00000
     69     -17.2450      2.00000
     70     -17.2423      2.00000
     71     -17.2314      2.00000
     72     -17.1959      2.00000
     73     -17.1500      2.00000
     74     -17.1239      2.00000
     75     -17.1149      2.00000
     76     -17.1149      2.00000
     77     -17.0919      2.00000
     78     -17.0883      2.00000
     79     -17.0883      2.00000
     80     -17.0489      2.00000
     81     -17.0489      2.00000
     82     -17.0467      2.00000
     83     -17.0196      2.00000
     84     -17.0196      2.00000
     85     -17.0013      2.00000
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    327      -0.1773      2.00000
    328      -0.1692      2.00000
    329      -0.1665      2.00000
    330      -0.1288      2.00000
    331      -0.0999      2.00000
    332      -0.0613      2.00000
    333      -0.0425      2.00000
    334      -0.0385      2.00000
    335      -0.0323      2.00000
    336      -0.0125      2.00000
    337       0.0148      2.00000
    338       0.0257      2.00000
    339       0.0372      2.00000
    340       0.0722      2.00000
    341       0.1012      2.00000
    342       0.1230      2.00000
    343       0.1544      2.00000
    344       0.1651      2.00000
    345       0.1834      2.00000
    346       0.1944      2.00000
    347       0.2137      2.00000
    348       0.2285      2.00000
    349       0.2688      2.00000
    350       0.2927      2.00000
    351       0.3001      2.00000
    352       0.3386      2.00000
    353       0.3649      2.00000
    354       0.3808      2.00000
    355       0.4082      2.00000
    356       0.4329      2.00000
    357       0.4477      2.00000
    358       0.4813      2.00000
    359       0.5049      2.00000
    360       0.5131      2.00000
    361       0.6038      2.00000
    362       0.6138      2.00000
    363       0.6375      2.00000
    364       0.6589      2.00000
    365       0.6752      2.00000
    366       0.7339      2.00000
    367       0.7770      2.00000
    368       0.8372      2.00000
    369       0.8578      2.00000
    370       0.8792      2.00000
    371       0.8908      2.00000
    372       0.9453      2.00000
    373       0.9556      2.00000
    374       0.9672      2.00000
    375       1.0070      2.00000
    376       1.0408      2.00000
    377       1.0623      2.00000
    378       1.0635      2.00000
    379       1.0828      2.00000
    380       1.1202      2.00000
    381       1.1372      2.00000
    382       1.1514      2.00000
    383       1.1866      2.00000
    384       1.1928      2.00000
    385       1.2076      2.00000
    386       1.2190      2.00000
    387       1.2259      2.00000
    388       1.2337      2.00000
    389       1.2477      2.00000
    390       1.2777      2.00000
    391       1.2847      2.00000
    392       1.2973      2.00000
    393       1.3230      2.00000
    394       1.3430      2.00000
    395       1.3511      2.00000
    396       1.3563      2.00000
    397       1.3710      2.00000
    398       1.3881      2.00000
    399       1.3972      2.00000
    400       1.4169      2.00000
    401       1.4274      2.00000
    402       1.4351      2.00000
    403       1.4574      2.00000
    404       1.4654      2.00000
    405       1.4718      2.00000
    406       1.4901      2.00000
    407       1.5148      2.00000
    408       1.5309      2.00000
    409       1.5514      2.00000
    410       1.5672      2.00000
    411       1.5753      2.00000
    412       1.5832      2.00000
    413       1.5990      2.00000
    414       1.6214      2.00000
    415       1.6480      2.00000
    416       1.6679      2.00000
    417       1.6801      2.00000
    418       1.6977      2.00000
    419       1.7180      2.00000
    420       1.7378      2.00000
    421       1.7557      2.00000
    422       1.7749      2.00000
    423       1.7914      2.00000
    424       1.8355      2.00000
    425       1.8877      2.00000
    426       1.9191      2.00000
    427       1.9491      2.00000
    428       1.9991      2.00000
    429       6.2938      0.00000
    430       7.7145      0.00000
    431       7.8629      0.00000
    432       7.9063      0.00000
    433       7.9192      0.00000
    434       8.0558      0.00000
    435       8.1621      0.00000
    436       8.2443      0.00000
    437       8.2797      0.00000
    438       8.3278      0.00000
    439       8.3917      0.00000
    440       8.4113      0.00000
    441       8.4952      0.00000
    442       8.5117      0.00000
    443       8.5244      0.00000
    444       8.5715      0.00000
    445       8.6168      0.00000
    446       8.6204      0.00000
    447       8.6453      0.00000
    448       8.6570      0.00000
    449       8.6818      0.00000
    450       8.6961      0.00000
    451       8.7368      0.00000
    452       8.7920      0.00000
    453       8.7979      0.00000
    454       8.8195      0.00000
    455       8.8439      0.00000
    456       8.8603      0.00000
    457       8.8770      0.00000
    458       8.8992      0.00000
    459       8.9107      0.00000
    460       8.9320      0.00000
    461       8.9438      0.00000
    462       8.9552      0.00000
    463       8.9894      0.00000
    464       9.0120      0.00000
    465       9.0276      0.00000
    466       9.0455      0.00000
    467       9.0673      0.00000
    468       9.0962      0.00000
    469       9.1129      0.00000
    470       9.1208      0.00000
    471       9.1347      0.00000
    472       9.1518      0.00000
    473       9.1704      0.00000
    474       9.1807      0.00000
    475       9.2017      0.00000
    476       9.2248      0.00000
    477       9.2287      0.00000
    478       9.2385      0.00000
    479       9.2584      0.00000
    480       9.2872      0.00000
    481       9.2937      0.00000
    482       9.3064      0.00000
    483       9.3155      0.00000
    484       9.3288      0.00000
    485       9.3543      0.00000
    486       9.3612      0.00000
    487       9.3724      0.00000
    488       9.3868      0.00000
    489       9.4104      0.00000
    490       9.4194      0.00000
    491       9.4360      0.00000
    492       9.4449      0.00000
    493       9.4703      0.00000
    494       9.4931      0.00000
    495       9.5020      0.00000
    496       9.5133      0.00000
    497       9.5177      0.00000
    498       9.5335      0.00000
    499       9.5385      0.00000
    500       9.5614      0.00000
    501       9.5667      0.00000
    502       9.5758      0.00000
    503       9.5888      0.00000
    504       9.6112      0.00000
    505       9.6199      0.00000
    506       9.6309      0.00000
    507       9.6481      0.00000
    508       9.6554      0.00000
    509       9.6629      0.00000
    510       9.6866      0.00000
    511       9.6872      0.00000
    512       9.7120      0.00000
    513       9.7192      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
 12.340 -15.028   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.028  18.321  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.520   0.026   0.020  10.242  -0.035  -0.027
 -0.065   0.083   0.026  -8.598  -0.053  -0.035  10.346   0.071
 -0.043   0.054   0.020  -0.053  -8.550  -0.027   0.071  10.283
 -0.029   0.037  10.242  -0.035  -0.027 -12.161   0.047   0.036
  0.082  -0.105  -0.035  10.346   0.071   0.047 -12.302  -0.095
  0.054  -0.069  -0.027   0.071  10.283   0.036  -0.095 -12.216
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.152  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16632.29194-16632.30318-15276.75028     0.00308    -0.00163    -0.00054
  Hartree  5688.02526  5688.01865  6406.80258     0.00015    -0.00075    -0.00032
  E(xc)   -4017.18206 -4017.18222 -4012.28805    -0.00012    -0.00001    -0.00000
  Local   -2185.98268 -2185.96776 -4199.89860    -0.00550     0.00229     0.00097
  n-local -2152.73804 -2152.73766 -2169.27017     0.00164     0.00004     0.00003
  augment  1156.32251  1156.32463  1158.77010     0.00090     0.00002    -0.00001
  Kinetic 14973.89703 14973.89618 14923.54027    -0.00088     0.00023    -0.00008
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.97013   -49.97156   -49.11435    -0.00074     0.00020     0.00005
  in kB     -48.86444   -48.86584   -48.02760    -0.00072     0.00019     0.00005
  external pressure =      -48.59 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.444E+01 0.107E+03   -.111E+03 0.503E+01 -.134E+03   0.175E+02 -.948E+01 0.267E+02   -.806E-04 0.811E-04 -.342E-03
   0.978E+02 0.107E+02 0.707E+02   -.116E+03 -.224E+01 -.981E+02   0.185E+02 -.846E+01 0.274E+02   -.574E-03 -.105E-04 0.105E-03
   0.131E+03 0.158E+02 0.129E+03   -.148E+03 -.539E+01 -.154E+03   0.172E+02 -.104E+02 0.256E+02   0.814E-03 0.366E-03 0.117E-03
   -.866E+02 0.264E+01 -.126E+03   0.102E+03 -.137E+02 0.153E+03   -.159E+02 0.110E+02 -.267E+02   -.651E-04 0.284E-03 0.452E-04
   -.153E+03 -.111E+02 -.741E+02   0.171E+03 0.150E+01 0.102E+03   -.181E+02 0.963E+01 -.277E+02   0.508E-03 0.100E-02 -.101E-02
   -.877E+02 -.171E+01 -.898E+02   0.104E+03 -.881E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   0.369E-03 0.238E-03 -.259E-03
   -.508E+02 0.790E+02 0.107E+03   0.513E+02 -.989E+02 -.134E+03   -.521E+00 0.199E+02 0.267E+02   -.300E-04 -.110E-03 -.341E-03
   -.581E+02 0.793E+02 0.707E+02   0.601E+02 -.996E+02 -.981E+02   -.194E+01 0.203E+02 0.274E+02   0.295E-03 -.491E-03 0.105E-03
   -.792E+02 0.106E+03 0.129E+03   0.788E+02 -.126E+03 -.154E+03   0.391E+00 0.200E+02 0.256E+02   -.725E-03 0.521E-03 0.117E-03
   0.410E+02 -.763E+02 -.126E+03   -.394E+02 0.956E+02 0.153E+03   -.162E+01 -.193E+02 -.267E+02   -.213E-03 -.197E-03 0.456E-04
   0.860E+02 -.127E+03 -.741E+02   -.867E+02 0.147E+03 0.102E+03   0.697E+00 -.205E+02 -.277E+02   -.112E-02 -.625E-04 -.101E-02
   0.453E+02 -.751E+02 -.898E+02   -.445E+02 0.947E+02 0.117E+03   -.821E+00 -.196E+02 -.276E+02   -.391E-03 0.200E-03 -.260E-03
   -.431E+02 -.835E+02 0.107E+03   0.600E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   0.110E-03 0.285E-04 -.341E-03
   -.396E+02 -.900E+02 0.707E+02   0.562E+02 0.102E+03 -.981E+02   -.166E+02 -.118E+02 0.274E+02   0.279E-03 0.502E-03 0.105E-03
   -.519E+02 -.121E+03 0.129E+03   0.694E+02 0.131E+03 -.154E+03   -.175E+02 -.968E+01 0.256E+02   -.882E-04 -.888E-03 0.118E-03
   0.456E+02 0.737E+02 -.126E+03   -.631E+02 -.819E+02 0.153E+03   0.175E+02 0.824E+01 -.267E+02   0.277E-03 -.858E-04 0.456E-04
   0.667E+02 0.138E+03 -.741E+02   -.841E+02 -.149E+03 0.102E+03   0.174E+02 0.108E+02 -.277E+02   0.615E-03 -.942E-03 -.101E-02
   0.424E+02 0.768E+02 -.898E+02   -.598E+02 -.859E+02 0.117E+03   0.174E+02 0.910E+01 -.276E+02   0.224E-04 -.438E-03 -.260E-03
   -.938E+02 -.574E+01 0.895E+02   0.112E+03 -.350E+01 -.117E+03   -.178E+02 0.924E+01 0.272E+02   0.195E-03 0.153E-03 -.112E-03
   -.147E+03 -.105E+02 0.645E+02   0.166E+03 0.155E+01 -.919E+02   -.186E+02 0.892E+01 0.274E+02   -.107E-02 0.394E-04 0.368E-03
   -.921E+02 -.959E+00 0.129E+03   0.109E+03 -.879E+01 -.156E+03   -.171E+02 0.974E+01 0.264E+02   -.197E-03 0.198E-03 -.471E-03
   0.876E+02 0.342E+00 -.108E+03   -.104E+03 0.104E+02 0.135E+03   0.163E+02 -.107E+02 -.272E+02   -.276E-03 0.298E-04 0.754E-04
   0.116E+03 0.909E+01 -.129E+03   -.132E+03 0.231E+01 0.155E+03   0.160E+02 -.114E+02 -.262E+02   0.106E-02 0.296E-03 0.875E-04
   0.923E+02 0.765E+01 -.683E+02   -.110E+03 0.218E+01 0.963E+02   0.173E+02 -.982E+01 -.280E+02   0.804E-04 0.809E-03 0.777E-03
   0.519E+02 -.784E+02 0.895E+02   -.528E+02 0.984E+02 -.117E+03   0.907E+00 -.201E+02 0.272E+02   -.230E-03 0.926E-04 -.112E-03
   0.826E+02 -.122E+03 0.645E+02   -.841E+02 0.143E+03 -.919E+02   0.155E+01 -.205E+02 0.274E+02   0.504E-03 -.951E-03 0.366E-03
   0.469E+02 -.793E+02 0.129E+03   -.470E+02 0.989E+02 -.156E+03   0.117E+00 -.197E+02 0.264E+02   -.725E-04 -.268E-03 -.471E-03
   -.441E+02 0.757E+02 -.108E+03   0.430E+02 -.951E+02 0.135E+03   0.112E+01 0.195E+02 -.272E+02   0.111E-03 -.254E-03 0.746E-04
   -.658E+02 0.957E+02 -.129E+03   0.639E+02 -.115E+03 0.155E+03   0.185E+01 0.196E+02 -.262E+02   -.788E-03 0.771E-03 0.863E-04
   -.528E+02 0.761E+02 -.683E+02   0.529E+02 -.960E+02 0.963E+02   -.159E+00 0.199E+02 -.280E+02   -.741E-03 -.336E-03 0.775E-03
   0.419E+02 0.841E+02 0.895E+02   -.589E+02 -.949E+02 -.117E+03   0.169E+02 0.108E+02 0.272E+02   0.345E-04 -.245E-03 -.112E-03
   0.644E+02 0.133E+03 0.645E+02   -.814E+02 -.144E+03 -.919E+02   0.170E+02 0.116E+02 0.274E+02   0.572E-03 0.911E-03 0.367E-03
   0.452E+02 0.802E+02 0.129E+03   -.622E+02 -.902E+02 -.156E+03   0.170E+02 0.995E+01 0.264E+02   0.269E-03 0.721E-04 -.470E-03
   -.435E+02 -.760E+02 -.108E+03   0.609E+02 0.848E+02 0.135E+03   -.174E+02 -.877E+01 -.272E+02   0.165E-03 0.224E-03 0.752E-04
   -.500E+02 -.105E+03 -.129E+03   0.679E+02 0.113E+03 0.155E+03   -.179E+02 -.818E+01 -.262E+02   -.275E-03 -.107E-02 0.872E-04
   -.395E+02 -.837E+02 -.683E+02   0.567E+02 0.938E+02 0.963E+02   -.172E+02 -.101E+02 -.280E+02   0.662E-03 -.475E-03 0.777E-03
   -.634E+02 -.240E+02 0.309E+00   0.891E+02 0.432E+02 -.258E+00   -.257E+02 -.192E+02 -.511E-01   -.849E-04 0.189E-03 -.936E-04
   -.664E+02 -.217E+02 -.350E+02   0.922E+02 0.409E+02 0.351E+02   -.258E+02 -.192E+02 -.840E-01   -.520E-03 0.949E-04 0.244E-03
   -.677E+02 -.181E+02 0.362E+02   0.937E+02 0.371E+02 -.362E+02   -.259E+02 -.190E+02 -.146E-01   -.316E-03 0.353E-03 -.198E-03
   0.639E+02 0.236E+02 -.176E+02   -.896E+02 -.426E+02 0.176E+02   0.258E+02 0.190E+02 0.217E-01   -.467E-03 0.209E-03 0.144E-03
   0.543E+02 0.175E+02 -.186E+01   -.781E+02 -.393E+02 0.188E+01   0.238E+02 0.218E+02 -.211E-01   0.112E-02 -.275E-04 -.152E-03
   0.631E+02 0.230E+02 0.181E+02   -.889E+02 -.421E+02 -.178E+02   0.257E+02 0.191E+02 -.260E+00   -.502E-03 -.419E-04 -.561E-03
   0.525E+02 -.429E+02 0.309E+00   -.820E+02 0.556E+02 -.258E+00   0.295E+02 -.127E+02 -.511E-01   -.121E-03 -.169E-03 -.942E-04
   0.520E+02 -.467E+02 -.350E+02   -.815E+02 0.594E+02 0.351E+02   0.295E+02 -.127E+02 -.840E-01   0.179E-03 -.497E-03 0.245E-03
   0.496E+02 -.496E+02 0.362E+02   -.789E+02 0.626E+02 -.362E+02   0.294E+02 -.130E+02 -.147E-01   -.148E-03 -.449E-03 -.197E-03
   -.524E+02 0.435E+02 -.176E+02   0.817E+02 -.563E+02 0.176E+02   -.294E+02 0.128E+02 0.217E-01   0.522E-04 -.508E-03 0.145E-03
   -.423E+02 0.383E+02 -.186E+01   0.731E+02 -.480E+02 0.188E+01   -.308E+02 0.976E+01 -.209E-01   -.533E-03 0.978E-03 -.153E-03
   -.515E+02 0.432E+02 0.181E+02   0.809E+02 -.559E+02 -.178E+02   -.294E+02 0.127E+02 -.260E+00   0.286E-03 -.414E-03 -.562E-03
   0.109E+02 0.669E+02 0.309E+00   -.716E+01 -.988E+02 -.258E+00   -.373E+01 0.319E+02 -.511E-01   0.206E-03 -.210E-04 -.937E-04
   0.144E+02 0.684E+02 -.350E+02   -.107E+02 -.100E+03 0.351E+02   -.373E+01 0.319E+02 -.841E-01   0.342E-03 0.403E-03 0.244E-03
   0.182E+02 0.677E+02 0.362E+02   -.147E+02 -.997E+02 -.362E+02   -.345E+01 0.319E+02 -.146E-01   0.465E-03 0.979E-04 -.197E-03
   -.115E+02 -.671E+02 -.176E+02   0.789E+01 0.989E+02 0.176E+02   0.360E+01 -.318E+02 0.217E-01   0.414E-03 0.300E-03 0.144E-03
   -.120E+02 -.557E+02 -.186E+01   0.505E+01 0.873E+02 0.188E+01   0.694E+01 -.315E+02 -.210E-01   -.582E-03 -.950E-03 -.153E-03
   -.117E+02 -.662E+02 0.181E+02   0.799E+01 0.980E+02 -.178E+02   0.366E+01 -.318E+02 -.260E+00   0.214E-03 0.455E-03 -.562E-03
   -.860E+02 0.136E+02 0.285E+01   0.115E+03 0.118E+01 -.354E+01   -.285E+02 -.148E+02 0.688E+00   0.479E-04 -.207E-03 -.368E-04
   -.882E+02 0.174E+02 -.240E+02   0.117E+03 -.240E+01 0.222E+02   -.284E+02 -.150E+02 0.176E+01   0.547E-03 0.473E-03 -.505E-03
   -.904E+02 0.204E+02 0.305E+02   0.119E+03 -.547E+01 -.303E+02   -.287E+02 -.149E+02 -.268E+00   0.984E-03 0.665E-03 -.892E-04
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 -----------------------------------------------------------------------------------------------
   -.260E-03 -.227E-03 -.123E+03   0.842E-12 -.440E-13 0.199E-12   0.284E-03 0.283E-03 0.123E+03   0.313E-05 0.236E-06 -.272E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84150      0.68376      0.42265        -0.001364     -0.001373     -0.002439
      2.82367      0.65041      7.35653        -0.005514      0.002264     -0.004150
      2.91820      0.71497     14.23198        -0.002561      0.004952     -0.004935
      1.86227      7.53203      6.38068        -0.001345      0.000673     -0.001727
      2.10637      7.59928     13.26847        -0.000889      0.006207     -0.011482
      1.88337      7.55060     20.19960         0.003466      0.002614      0.004092
      7.53927      2.11892      0.42266         0.001872     -0.000505     -0.002454
      7.57706      2.12016      7.35653         0.000798     -0.005877     -0.004093
      7.47387      2.16976     14.23198        -0.003009     -0.004684     -0.004917
     -2.67799      6.11916      6.38068         0.000088     -0.001481     -0.001695
     -2.85828      6.29694     13.26847        -0.004933     -0.003865     -0.011483
     -2.70463      6.12816     20.19959        -0.004005      0.001728      0.004149
      3.94748      5.46972      0.42265        -0.000495      0.001876     -0.002456
      3.92751      5.50185      7.35653         0.004682      0.003622     -0.004073
      3.93616      5.38769     14.23198         0.005563     -0.000262     -0.004917
      0.81573      2.89361      6.38068         0.001240      0.000814     -0.001710
      0.75191      2.64860     13.26846         0.005803     -0.002361     -0.011437
      0.82126      2.86605     20.19959         0.000552     -0.004296      0.004052
      1.94675      7.59504      3.88106         0.005719      0.000821     -0.011136
      2.13318      7.62369     10.80439        -0.009113     -0.000329      0.004384
      1.92949      7.58034     17.69786        -0.001026     -0.000782     -0.002656
      2.90501      0.72684      2.92410        -0.003004      0.000248      0.004097
      2.97511      0.75165      9.85831         0.002784      0.004549      0.004631
      2.90526      0.69448     16.73659        -0.003463      0.006656      0.012606
     -2.77481      6.16083      3.88106        -0.003575      0.004512     -0.011091
     -2.89282      6.30795     10.80439         0.004834     -0.007697      0.004337
     -2.75344      6.15324     17.69786         0.001191     -0.000540     -0.002596
      7.47019      2.15240      2.92410         0.001290     -0.002707      0.004072
      7.41365      2.20070      9.85831        -0.005329      0.000131      0.004633
      7.49809      2.16879     16.73659        -0.004024     -0.006334      0.012623
      0.82805      2.78895      3.88106        -0.002158     -0.005374     -0.011146
      0.75965      2.61319     10.80439         0.004278      0.008054      0.004379
      0.82394      2.81125     17.69786        -0.000154      0.001291     -0.002634
      3.95303      5.39318      2.92410         0.001699      0.002465      0.004065
      3.93948      5.32006      9.85831         0.002568     -0.004674      0.004663
      3.92488      5.40914     16.73659         0.007482     -0.000333      0.012606
     -0.84701      4.02819      1.67059        -0.000631     -0.000461     -0.000750
     -0.85777      4.04799      8.61434         0.002329     -0.001281      0.001346
     -0.86117      4.05383     15.46275         0.005301      0.001602      0.000590
      5.61907      4.25182      5.13391        -0.001653      0.001056     -0.001353
      5.58127      4.30916     12.03910        -0.000856     -0.003510     -0.000832
      5.61971      4.24993     18.94481        -0.001179     -0.001527     -0.000993
      1.71106      5.52477      1.67059         0.000728     -0.000322     -0.000754
      1.69930      5.50556      8.61434        -0.000022      0.002648      0.001345
      1.69594      5.49970     15.46275        -0.004009      0.003775      0.000592
      3.06044      2.74036      5.13391        -0.000140     -0.001945     -0.001358
      3.02968      2.67893     12.03909         0.003504      0.001005     -0.000825
      3.06175      2.74185     18.94480         0.001871     -0.000233     -0.001002
     -0.86406      6.99184      1.67059        -0.000086      0.000781     -0.000758
     -0.84154      6.99126      8.61434        -0.002260     -0.001385      0.001345
     -0.83478      6.99129     15.46275        -0.001249     -0.005309      0.000624
      5.64873      1.28023      5.13391         0.001747      0.000846     -0.001359
      5.71730      1.28431     12.03909        -0.002615      0.002432     -0.000827
      5.64678      1.28063     18.94481        -0.000728      0.001748     -0.000997
      5.02722      1.03021      1.62920         0.000598     -0.001323      0.000774
      5.04634      1.02940      8.50580         0.007918      0.000663     -0.001545
      5.06101      1.02870     15.48574         0.010484      0.000334     -0.001866
     -0.25056      7.24471      5.07586         0.001488      0.002631     -0.000020
     -0.06475      7.22388     12.01795         0.007239     -0.001312      0.005177
     -0.24776      7.24259     18.91347        -0.000620      0.002617      0.001366
      6.14636      3.83859      1.62919         0.000876      0.001164      0.000773
      6.13750      3.85556      8.50579        -0.004491      0.006500     -0.001538
      6.13077      3.86861     15.48574        -0.005489      0.008891     -0.001865
     -1.37276      4.43307      5.07586        -0.003053     -0.000014     -0.000014
     -1.44760      4.60440     12.01795        -0.002596      0.007000      0.005175
     -1.37231      4.43655     18.91348        -0.001998     -0.001830      0.001371
      3.15466      3.40360      1.62920        -0.001446      0.000141      0.000778
      3.14440      3.38745      8.50579        -0.003381     -0.007157     -0.001544
      3.13645      3.37510     15.48574        -0.004960     -0.009234     -0.001869
      1.62330      4.86704      5.07586         0.001528     -0.002654     -0.000018
      1.51236      4.71655     12.01795        -0.004752     -0.005746      0.005181
      1.62006      4.86568     18.91347         0.002586     -0.000757      0.001363
      0.00000     -0.00000      1.89605        -0.000001      0.000000     -0.004450
     -4.77608      8.27241     15.82958        -0.000002      0.000002     -0.006869
     -0.00000     -0.00000      5.36922         0.000002      0.000001     -0.017036
      0.00000     -0.00000      8.76596        -0.000002     -0.000001     -0.020508
     -0.00000      0.00000     19.15556        -0.000001     -0.000001      0.000803
      1.19627      2.07019      1.65117         0.000775      0.001704     -0.000819
      1.19241      2.05806      8.50716        -0.001467     -0.003566      0.003020
      1.19350      2.02391     15.53263         0.001162     -0.000852     -0.004162
      3.58174      6.20172      5.08721        -0.000896     -0.001710      0.001649
      3.48220      5.90574     12.03698         0.000696     -0.002622      0.002240
      3.57620      6.19694     18.95234        -0.001587     -0.001493     -0.001267
      7.16119      0.00091      1.65117        -0.001865     -0.000183     -0.000816
      7.17363      0.00362      8.50716         0.003822      0.000507      0.003015
      7.20265      0.02165     15.53263         0.000152      0.001434     -0.004163
      2.39043      0.00101      5.08721         0.001927      0.000076      0.001643
      2.69654      0.06281     12.03698         0.001928      0.001920      0.002232
      2.39735     -0.00139     18.95234         0.002086     -0.000622     -0.001268
     -3.58138      6.20132      1.65117         0.001092     -0.001525     -0.000811
     -3.58995      6.21073      8.50716        -0.002347      0.003057      0.003014
     -3.62007      6.22685     15.53263        -0.001315     -0.000585     -0.004159
     -1.19609      2.06967      5.08721        -0.001039      0.001626      0.001648
     -1.40266      2.30387     12.03698        -0.002630      0.000702      0.002235
     -1.19747      2.07686     18.95234        -0.000502      0.002122     -0.001266
     -0.00000      5.51494      6.81503         0.000002     -0.000001      0.001468
      0.00000      5.51494     13.80659        -0.000003     -0.000001     -0.000634
     -0.00000      5.51494     20.67975        -0.000002     -0.000001      0.000530
      4.77608      2.75746      6.78379         0.000001      0.000001      0.001797
      4.77608      2.75747     13.79900         0.000009      0.000002      0.003831
      4.77608      2.75747     20.65986        -0.000001     -0.000005     -0.004423
      4.77608      2.75747      3.37590         0.000002     -0.000002      0.002310
      4.77608      2.75747     10.24258         0.000003     -0.000003     -0.004548
      4.77608      2.75747     17.25668         0.000002      0.000002     -0.003024
      0.00000      5.51494      3.35505        -0.000004     -0.000001      0.000271
      0.00000      5.51494     10.25242         0.000003     -0.000008      0.004850
     -0.00000      5.51494     17.22053        -0.000008      0.000001     -0.001007
      3.67333      0.25066      1.66180         0.002066      0.000507     -0.003510
      3.69494      0.24936      8.57240         0.001911     -0.001226     -0.001153
      3.70825      0.25008     15.49241         0.002743      0.001201     -0.003900
      1.10492      8.02001      5.11260        -0.005630     -0.001036      0.012766
      1.27841      8.04004     12.03278        -0.001259     -0.003715      0.003054
      1.10663      8.02075     18.94301        -0.000174     -0.002577     -0.002576
      7.49842      3.05587      1.66180        -0.001515      0.001535     -0.003473
      7.48873      3.07523      8.57240         0.000043      0.002291     -0.001222
      7.48145      3.08640     15.49241        -0.002500      0.001762     -0.003934
     -2.72192      5.21929      5.11260         0.003796     -0.004327      0.012681
     -2.82601      5.35953     12.03278         0.004058      0.000685      0.003110
     -2.72342      5.22041     18.94302         0.002394      0.001149     -0.002699
      3.15648      4.96588      1.66180        -0.000591     -0.002044     -0.003469
      3.14457      4.94782      8.57240        -0.002051     -0.001054     -0.001263
      3.13853      4.93593     15.49241        -0.000291     -0.002979     -0.003913
      1.61700      3.30551      5.11260         0.001943      0.005470      0.012759
      1.54759      3.14525     12.03278        -0.002675      0.003155      0.003014
      1.61678      3.30367     18.94301        -0.002181      0.001392     -0.002555
     -0.00000     -0.00000      6.34684        -0.000001     -0.000002      0.011427
      0.00000      0.00000      9.74082        -0.000001      0.000002      0.030698
     -0.00000     -0.00000     20.13454        -0.000000      0.000001     -0.001231
     -4.77607      8.27241      2.87430         0.000000     -0.000001      0.003408
     -4.77608      8.27241     16.80921        -0.000002     -0.000000      0.006785
 -----------------------------------------------------------------------------------
    total drift:                                0.000027      0.000056      0.021668


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85192974 eV

  energy  without entropy=     -926.85192974  energy(sigma->0) =     -926.85192974
 
 d Force = 0.5282825E-04[ 0.504E-04, 0.552E-04]  d Energy = 0.4998603E-04 0.284E-05
 d Force =-0.1689384E+00[-0.169E+00,-0.169E+00]  d Ewald  =-0.1689399E+00 0.150E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000050  1 .order   -0.000053   -0.000055   -0.000050
  (g-gl).g = 0.160E-03      g.g   = 0.154E-03  gl.gl    = 0.794E-04
 g(Force)  = 0.154E-03   g(Stress)= 0.000E+00 ortho     = 0.494E-05
 gamma     =   2.01669
 trial     =   0.33700
 opt step  =   1.34799  (harmonic =   3.86037) maximal distance =0.00145895
 next E    =  -926.852196   (d E  =  -0.00032)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60877.89 KBytes
  max/ min on nodes  :       5700.13       4749.19

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    7.08: real time    7.11


----------------------------------------- Iteration   55(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.48
       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    1.59: real time    1.60

 eigenvalue-minimisations  :  4122
 total energy-change (2. order) : 0.1111243E-03  (-0.1190156E-01)
 number of electron     856.0000022 magnetization 
 augmentation part      122.1724834 magnetization 

 Broyden mixing:
  rms(total) = 0.63681E-02    rms(broyden)= 0.63154E-02
  rms(prec ) = 0.64998E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.38061522
  -Hartree energ DENC   =    -17783.36929598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24368970
  PAW double counting   =    101216.22896128  -101210.34659802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.15221430
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85181897 eV

  energy without entropy =     -926.85181897  energy(sigma->0) =     -926.85181897


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.2635280E-03  (-0.3002570E-03)
 number of electron     856.0000022 magnetization 
 augmentation part      122.1724469 magnetization 

 Broyden mixing:
  rms(total) = 0.29834E-02    rms(broyden)= 0.29698E-02
  rms(prec ) = 0.31508E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8750
  0.8750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.38061522
  -Hartree energ DENC   =    -17783.36621417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24338338
  PAW double counting   =    101215.67548904  -101209.79283926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.15553983
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85208250 eV

  energy without entropy =     -926.85208250  energy(sigma->0) =     -926.85208250


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.25: real time    1.25

 eigenvalue-minimisations  :  4853
 total energy-change (2. order) : 0.2248568E-04  (-0.8767863E-05)
 number of electron     856.0000022 magnetization 
 augmentation part      122.1724734 magnetization 

 Broyden mixing:
  rms(total) = 0.20007E-02    rms(broyden)= 0.19992E-02
  rms(prec ) = 0.21297E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6441
  1.0420  2.2461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.38061522
  -Hartree energ DENC   =    -17783.36746793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24314698
  PAW double counting   =    101215.45733817  -101209.57460203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.15411355
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85206001 eV

  energy without entropy =     -926.85206001  energy(sigma->0) =     -926.85206001


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) : 0.3162597E-05  (-0.8439144E-05)
 number of electron     856.0000022 magnetization 
 augmentation part      122.1724539 magnetization 

 Broyden mixing:
  rms(total) = 0.86812E-03    rms(broyden)= 0.86714E-03
  rms(prec ) = 0.92378E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2707
  2.1639  0.9348  0.7134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.38061522
  -Hartree energ DENC   =    -17783.38095398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24319045
  PAW double counting   =    101215.05618830  -101209.17373254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.14038743
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85205685 eV

  energy without entropy =     -926.85205685  energy(sigma->0) =     -926.85205685


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.62: real time    0.62
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.02: real time    1.03

 eigenvalue-minimisations  :  3340
 total energy-change (2. order) : 0.2300585E-05  (-0.3810801E-06)
 number of electron     856.0000022 magnetization 
 augmentation part      122.1724686 magnetization 

 Broyden mixing:
  rms(total) = 0.49600E-03    rms(broyden)= 0.49595E-03
  rms(prec ) = 0.52776E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3938
  2.2221  1.2047  1.2047  0.9436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.38061522
  -Hartree energ DENC   =    -17783.38073066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24315692
  PAW double counting   =    101215.04522160  -101209.16272164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.14061910
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85205455 eV

  energy without entropy =     -926.85205455  energy(sigma->0) =     -926.85205455


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.68: real time    0.68
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    1.04

 eigenvalue-minimisations  :  3778
 total energy-change (2. order) : 0.5567563E-07  (-0.7433910E-06)
 number of electron     856.0000022 magnetization 
 augmentation part      122.1724686 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48540.38061522
  -Hartree energ DENC   =    -17783.38253050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24319035
  PAW double counting   =    101214.99461806  -101209.11211244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.13885830
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85205449 eV

  energy without entropy =     -926.85205449  energy(sigma->0) =     -926.85205449


--------------------------------------------------------------------------------------------------------




 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 -71.2781       2 -71.5735       3 -71.6634       4 -71.3881       5 -71.9091
       6 -71.2961       7 -71.2781       8 -71.5735       9 -71.6634      10 -71.3881
      11 -71.9091      12 -71.2961      13 -71.2781      14 -71.5735      15 -71.6634
      16 -71.3881      17 -71.9091      18 -71.2961      19 -71.3450      20 -71.9360
      21 -71.3746      22 -71.2556      23 -71.6641      24 -71.5128      25 -71.3450
      26 -71.9360      27 -71.3746      28 -71.2555      29 -71.6641      30 -71.5128
      31 -71.3450      32 -71.9360      33 -71.3746      34 -71.2555      35 -71.6641
      36 -71.5128      37 -71.4952      38 -71.8443      39 -71.8194      40 -71.5998
      41 -72.1762      42 -71.5756      43 -71.4952      44 -71.8443      45 -71.8194
      46 -71.5998      47 -72.1762      48 -71.5756      49 -71.4952      50 -71.8443
      51 -71.8194      52 -71.5998      53 -72.1762      54 -71.5756      55 -71.4730
      56 -71.8077      57 -71.7726      58 -71.5649      59 -72.2857      60 -71.5438
      61 -71.4730      62 -71.8077      63 -71.7726      64 -71.5649      65 -72.2856
      66 -71.5438      67 -71.4730      68 -71.8077      69 -71.7726      70 -71.5649
      71 -72.2856      72 -71.5438      73 -70.9515      74 -71.1678      75 -71.0523
      76 -71.4089      77 -71.0244      78 -44.3545      79 -44.6793      80 -44.6048
      81 -44.4594      82 -45.3064      83 -44.4241      84 -44.3545      85 -44.6793
      86 -44.6048      87 -44.4594      88 -45.3064      89 -44.4241      90 -44.3545
      91 -44.6793      92 -44.6047      93 -44.4594      94 -45.3064      95 -44.4241
      96 -44.8897      97 -45.1977      98 -44.6922      99 -44.7507     100 -45.1263
     101 -44.6204     102 -44.7217     103 -45.1998     104 -44.8186     105 -44.6120
     106 -45.1451     107 -44.7705     108 -86.3108     109 -86.6516     110 -86.6180
     111 -86.4100     112 -87.0085     113 -86.3834     114 -86.3108     115 -86.6516
     116 -86.6180     117 -86.4100     118 -87.0085     119 -86.3834     120 -86.3108
     121 -86.6516     122 -86.6180     123 -86.4100     124 -87.0085     125 -86.3834
     126 -35.7897     127 -36.2573     128 -35.7354     129 -35.6808     130 -35.8128
 
 
 
 E-fermi :   2.2610     XC(G=0):  -9.9334     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4386      2.00000
      2     -36.4379      2.00000
      3     -36.4379      2.00000
      4     -36.3182      2.00000
      5     -36.3071      2.00000
      6     -36.2700      2.00000
      7     -36.2405      2.00000
      8     -35.9972      2.00000
      9     -35.9334      2.00000
     10     -35.8885      2.00000
     11     -35.8773      2.00000
     12     -35.8303      2.00000
     13     -35.8077      2.00000
     14     -35.8047      2.00000
     15     -35.8047      2.00000
     16     -35.8036      2.00000
     17     -35.7388      2.00000
     18     -35.7342      2.00000
     19     -35.7319      2.00000
     20     -35.7308      2.00000
     21     -35.7307      2.00000
     22     -35.5848      2.00000
     23     -35.5821      2.00000
     24     -35.5821      2.00000
     25     -35.5508      2.00000
     26     -35.5481      2.00000
     27     -35.5481      2.00000
     28     -35.4806      2.00000
     29     -35.4779      2.00000
     30     -35.4779      2.00000
     31     -18.6688      2.00000
     32     -18.6688      2.00000
     33     -18.6539      2.00000
     34     -18.4132      2.00000
     35     -18.3621      2.00000
     36     -18.3620      2.00000
     37     -18.3620      2.00000
     38     -18.2927      2.00000
     39     -18.2927      2.00000
     40     -18.1401      2.00000
     41     -18.1140      2.00000
     42     -18.0855      2.00000
     43     -18.0854      2.00000
     44     -18.0553      2.00000
     45     -18.0553      2.00000
     46     -18.0094      2.00000
     47     -17.9276      2.00000
     48     -17.9276      2.00000
     49     -17.7975      2.00000
     50     -17.7400      2.00000
     51     -17.7319      2.00000
     52     -17.7319      2.00000
     53     -17.5987      2.00000
     54     -17.5730      2.00000
     55     -17.5367      2.00000
     56     -17.5312      2.00000
     57     -17.5312      2.00000
     58     -17.4830      2.00000
     59     -17.4829      2.00000
     60     -17.4298      2.00000
     61     -17.4298      2.00000
     62     -17.3918      2.00000
     63     -17.3918      2.00000
     64     -17.3414      2.00000
     65     -17.2869      2.00000
     66     -17.2854      2.00000
     67     -17.2854      2.00000
     68     -17.2462      2.00000
     69     -17.2462      2.00000
     70     -17.2430      2.00000
     71     -17.2319      2.00000
     72     -17.1955      2.00000
     73     -17.1505      2.00000
     74     -17.1238      2.00000
     75     -17.1149      2.00000
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    315      -0.3442      2.00000
    316      -0.3309      2.00000
    317      -0.3157      2.00000
    318      -0.3002      2.00000
    319      -0.2896      2.00000
    320      -0.2779      2.00000
    321      -0.2639      2.00000
    322      -0.2511      2.00000
    323      -0.2376      2.00000
    324      -0.2244      2.00000
    325      -0.2053      2.00000
    326      -0.1933      2.00000
    327      -0.1772      2.00000
    328      -0.1689      2.00000
    329      -0.1660      2.00000
    330      -0.1288      2.00000
    331      -0.0999      2.00000
    332      -0.0611      2.00000
    333      -0.0423      2.00000
    334      -0.0384      2.00000
    335      -0.0321      2.00000
    336      -0.0122      2.00000
    337       0.0148      2.00000
    338       0.0258      2.00000
    339       0.0373      2.00000
    340       0.0721      2.00000
    341       0.1012      2.00000
    342       0.1230      2.00000
    343       0.1546      2.00000
    344       0.1653      2.00000
    345       0.1837      2.00000
    346       0.1946      2.00000
    347       0.2139      2.00000
    348       0.2286      2.00000
    349       0.2691      2.00000
    350       0.2934      2.00000
    351       0.3006      2.00000
    352       0.3392      2.00000
    353       0.3652      2.00000
    354       0.3812      2.00000
    355       0.4089      2.00000
    356       0.4337      2.00000
    357       0.4484      2.00000
    358       0.4818      2.00000
    359       0.5053      2.00000
    360       0.5137      2.00000
    361       0.6045      2.00000
    362       0.6128      2.00000
    363       0.6386      2.00000
    364       0.6600      2.00000
    365       0.6761      2.00000
    366       0.7329      2.00000
    367       0.7760      2.00000
    368       0.8364      2.00000
    369       0.8569      2.00000
    370       0.8780      2.00000
    371       0.8902      2.00000
    372       0.9445      2.00000
    373       0.9549      2.00000
    374       0.9665      2.00000
    375       1.0061      2.00000
    376       1.0407      2.00000
    377       1.0614      2.00000
    378       1.0637      2.00000
    379       1.0821      2.00000
    380       1.1211      2.00000
    381       1.1367      2.00000
    382       1.1508      2.00000
    383       1.1863      2.00000
    384       1.1923      2.00000
    385       1.2073      2.00000
    386       1.2186      2.00000
    387       1.2255      2.00000
    388       1.2337      2.00000
    389       1.2473      2.00000
    390       1.2773      2.00000
    391       1.2844      2.00000
    392       1.2979      2.00000
    393       1.3230      2.00000
    394       1.3433      2.00000
    395       1.3512      2.00000
    396       1.3564      2.00000
    397       1.3710      2.00000
    398       1.3882      2.00000
    399       1.3976      2.00000
    400       1.4173      2.00000
    401       1.4277      2.00000
    402       1.4354      2.00000
    403       1.4576      2.00000
    404       1.4657      2.00000
    405       1.4723      2.00000
    406       1.4901      2.00000
    407       1.5151      2.00000
    408       1.5314      2.00000
    409       1.5519      2.00000
    410       1.5676      2.00000
    411       1.5756      2.00000
    412       1.5830      2.00000
    413       1.5994      2.00000
    414       1.6216      2.00000
    415       1.6485      2.00000
    416       1.6684      2.00000
    417       1.6800      2.00000
    418       1.6982      2.00000
    419       1.7189      2.00000
    420       1.7385      2.00000
    421       1.7562      2.00000
    422       1.7755      2.00000
    423       1.7925      2.00000
    424       1.8361      2.00000
    425       1.8888      2.00000
    426       1.9200      2.00000
    427       1.9500      2.00000
    428       2.0005      2.00000
    429       6.2915      0.00000
    430       7.7134      0.00000
    431       7.8619      0.00000
    432       7.9056      0.00000
    433       7.9184      0.00000
    434       8.0553      0.00000
    435       8.1610      0.00000
    436       8.2436      0.00000
    437       8.2789      0.00000
    438       8.3268      0.00000
    439       8.3909      0.00000
    440       8.4108      0.00000
    441       8.4957      0.00000
    442       8.5103      0.00000
    443       8.5242      0.00000
    444       8.5705      0.00000
    445       8.6161      0.00000
    446       8.6200      0.00000
    447       8.6450      0.00000
    448       8.6561      0.00000
    449       8.6819      0.00000
    450       8.6960      0.00000
    451       8.7366      0.00000
    452       8.7916      0.00000
    453       8.7979      0.00000
    454       8.8196      0.00000
    455       8.8437      0.00000
    456       8.8601      0.00000
    457       8.8767      0.00000
    458       8.8984      0.00000
    459       8.9100      0.00000
    460       8.9313      0.00000
    461       8.9437      0.00000
    462       8.9550      0.00000
    463       8.9894      0.00000
    464       9.0122      0.00000
    465       9.0271      0.00000
    466       9.0447      0.00000
    467       9.0670      0.00000
    468       9.0960      0.00000
    469       9.1124      0.00000
    470       9.1207      0.00000
    471       9.1348      0.00000
    472       9.1519      0.00000
    473       9.1703      0.00000
    474       9.1809      0.00000
    475       9.2021      0.00000
    476       9.2249      0.00000
    477       9.2285      0.00000
    478       9.2381      0.00000
    479       9.2582      0.00000
    480       9.2873      0.00000
    481       9.2938      0.00000
    482       9.3063      0.00000
    483       9.3160      0.00000
    484       9.3290      0.00000
    485       9.3544      0.00000
    486       9.3611      0.00000
    487       9.3724      0.00000
    488       9.3866      0.00000
    489       9.4106      0.00000
    490       9.4191      0.00000
    491       9.4361      0.00000
    492       9.4451      0.00000
    493       9.4706      0.00000
    494       9.4932      0.00000
    495       9.5020      0.00000
    496       9.5135      0.00000
    497       9.5178      0.00000
    498       9.5338      0.00000
    499       9.5383      0.00000
    500       9.5617      0.00000
    501       9.5667      0.00000
    502       9.5763      0.00000
    503       9.5893      0.00000
    504       9.6107      0.00000
    505       9.6202      0.00000
    506       9.6305      0.00000
    507       9.6484      0.00000
    508       9.6559      0.00000
    509       9.6629      0.00000
    510       9.6866      0.00000
    511       9.6873      0.00000
    512       9.7120      0.00000
    513       9.7194      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
 12.340 -15.028   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.028  18.320  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.519   0.026   0.020  10.242  -0.035  -0.027
 -0.065   0.083   0.026  -8.597  -0.053  -0.035  10.346   0.071
 -0.043   0.054   0.020  -0.053  -8.550  -0.027   0.071  10.282
 -0.029   0.037  10.242  -0.035  -0.027 -12.161   0.047   0.036
  0.082  -0.105  -0.035  10.346   0.071   0.047 -12.301  -0.095
  0.054  -0.069  -0.027   0.071  10.282   0.036  -0.095 -12.215
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.152  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16632.09052-16632.10225-15276.64557     0.00417    -0.00165    -0.00049
  Hartree  5688.23702  5688.23061  6406.92409    -0.00001    -0.00083    -0.00022
  E(xc)   -4017.17958 -4017.17974 -4012.28565    -0.00012    -0.00001    -0.00000
  Local   -2186.39821 -2186.38309 -4200.12848    -0.00627     0.00241     0.00082
  n-local -2152.73875 -2152.73846 -2169.26398     0.00173     0.00002     0.00000
  augment  1156.32248  1156.32461  1158.76826     0.00090     0.00002    -0.00001
  Kinetic 14973.89837 14973.89763 14923.49651    -0.00102     0.00024    -0.00007
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.96939   -49.97088   -49.15502    -0.00063     0.00019     0.00003
  in kB     -48.86371   -48.86518   -48.06737    -0.00062     0.00018     0.00003
  external pressure =      -48.60 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.446E+01 0.107E+03   -.111E+03 0.502E+01 -.134E+03   0.175E+02 -.948E+01 0.267E+02   0.103E-03 -.116E-03 -.306E-04
   0.978E+02 0.108E+02 0.707E+02   -.116E+03 -.230E+01 -.981E+02   0.186E+02 -.846E+01 0.274E+02   -.218E-03 -.320E-03 0.103E-02
   0.131E+03 0.159E+02 0.129E+03   -.148E+03 -.549E+01 -.154E+03   0.172E+02 -.104E+02 0.256E+02   -.309E-03 -.679E-04 -.116E-02
   -.866E+02 0.268E+01 -.126E+03   0.102E+03 -.137E+02 0.153E+03   -.159E+02 0.110E+02 -.267E+02   0.128E-03 -.173E-03 0.939E-03
   -.153E+03 -.111E+02 -.740E+02   0.171E+03 0.150E+01 0.102E+03   -.181E+02 0.961E+01 -.277E+02   0.346E-03 0.143E-03 -.615E-03
   -.877E+02 -.169E+01 -.898E+02   0.104E+03 -.882E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   -.422E-04 -.134E-03 -.470E-03
   -.508E+02 0.790E+02 0.107E+03   0.513E+02 -.989E+02 -.134E+03   -.519E+00 0.199E+02 0.267E+02   0.486E-04 0.147E-03 -.311E-04
   -.582E+02 0.793E+02 0.707E+02   0.602E+02 -.996E+02 -.981E+02   -.195E+01 0.203E+02 0.274E+02   0.387E-03 -.293E-04 0.103E-02
   -.793E+02 0.106E+03 0.129E+03   0.789E+02 -.126E+03 -.154E+03   0.396E+00 0.200E+02 0.256E+02   0.214E-03 -.235E-03 -.116E-02
   0.410E+02 -.763E+02 -.126E+03   -.394E+02 0.956E+02 0.153E+03   -.162E+01 -.193E+02 -.267E+02   0.868E-04 0.198E-03 0.938E-03
   0.861E+02 -.127E+03 -.740E+02   -.868E+02 0.147E+03 0.102E+03   0.729E+00 -.205E+02 -.277E+02   -.296E-03 0.228E-03 -.614E-03
   0.453E+02 -.751E+02 -.898E+02   -.445E+02 0.947E+02 0.117E+03   -.816E+00 -.196E+02 -.276E+02   0.137E-03 0.306E-04 -.469E-03
   -.430E+02 -.835E+02 0.107E+03   0.600E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   -.151E-03 -.314E-04 -.309E-04
   -.396E+02 -.901E+02 0.707E+02   0.562E+02 0.102E+03 -.981E+02   -.166E+02 -.118E+02 0.274E+02   -.169E-03 0.350E-03 0.103E-02
   -.518E+02 -.121E+03 0.129E+03   0.693E+02 0.131E+03 -.154E+03   -.175E+02 -.967E+01 0.256E+02   0.968E-04 0.302E-03 -.116E-02
   0.456E+02 0.737E+02 -.126E+03   -.631E+02 -.819E+02 0.153E+03   0.175E+02 0.824E+01 -.267E+02   -.215E-03 -.241E-04 0.939E-03
   0.669E+02 0.138E+03 -.740E+02   -.842E+02 -.149E+03 0.102E+03   0.174E+02 0.109E+02 -.277E+02   -.500E-04 -.371E-03 -.615E-03
   0.424E+02 0.768E+02 -.898E+02   -.598E+02 -.859E+02 0.117E+03   0.174E+02 0.910E+01 -.276E+02   -.952E-04 0.104E-03 -.470E-03
   -.938E+02 -.569E+01 0.895E+02   0.112E+03 -.355E+01 -.117E+03   -.178E+02 0.924E+01 0.272E+02   -.140E-03 -.811E-04 0.873E-03
   -.147E+03 -.104E+02 0.645E+02   0.166E+03 0.146E+01 -.919E+02   -.186E+02 0.893E+01 0.274E+02   0.357E-03 0.738E-04 -.163E-04
   -.921E+02 -.890E+00 0.129E+03   0.109E+03 -.886E+01 -.156E+03   -.171E+02 0.975E+01 0.264E+02   0.387E-04 -.173E-03 -.889E-03
   0.875E+02 0.376E+00 -.108E+03   -.104E+03 0.103E+02 0.135E+03   0.163E+02 -.107E+02 -.272E+02   -.333E-06 -.527E-04 0.593E-03
   0.116E+03 0.916E+01 -.129E+03   -.132E+03 0.224E+01 0.155E+03   0.160E+02 -.114E+02 -.262E+02   -.418E-03 -.564E-04 0.880E-03
   0.923E+02 0.773E+01 -.682E+02   -.110E+03 0.209E+01 0.962E+02   0.173E+02 -.982E+01 -.280E+02   -.327E-04 -.254E-03 -.104E-02
   0.518E+02 -.784E+02 0.895E+02   -.527E+02 0.984E+02 -.117E+03   0.907E+00 -.200E+02 0.272E+02   0.140E-03 -.800E-04 0.872E-03
   0.825E+02 -.122E+03 0.645E+02   -.840E+02 0.143E+03 -.919E+02   0.155E+01 -.205E+02 0.274E+02   -.243E-03 0.273E-03 -.165E-04
   0.468E+02 -.793E+02 0.129E+03   -.469E+02 0.990E+02 -.156E+03   0.109E+00 -.197E+02 0.264E+02   0.131E-03 0.121E-03 -.888E-03
   -.441E+02 0.756E+02 -.108E+03   0.430E+02 -.951E+02 0.135E+03   0.112E+01 0.195E+02 -.272E+02   0.451E-04 0.258E-04 0.593E-03
   -.658E+02 0.957E+02 -.129E+03   0.640E+02 -.115E+03 0.155E+03   0.187E+01 0.196E+02 -.262E+02   0.259E-03 -.334E-03 0.880E-03
   -.528E+02 0.761E+02 -.682E+02   0.530E+02 -.960E+02 0.962E+02   -.153E+00 0.199E+02 -.280E+02   0.236E-03 0.972E-04 -.104E-02
   0.420E+02 0.841E+02 0.895E+02   -.589E+02 -.949E+02 -.117E+03   0.169E+02 0.108E+02 0.272E+02   -.527E-06 0.162E-03 0.873E-03
   0.645E+02 0.132E+03 0.645E+02   -.815E+02 -.144E+03 -.919E+02   0.170E+02 0.116E+02 0.274E+02   -.115E-03 -.348E-03 -.172E-04
   0.453E+02 0.802E+02 0.129E+03   -.623E+02 -.901E+02 -.156E+03   0.170E+02 0.994E+01 0.264E+02   -.170E-03 0.534E-04 -.888E-03
   -.434E+02 -.760E+02 -.108E+03   0.609E+02 0.848E+02 0.135E+03   -.174E+02 -.877E+01 -.272E+02   -.446E-04 0.263E-04 0.593E-03
   -.500E+02 -.105E+03 -.129E+03   0.678E+02 0.113E+03 0.155E+03   -.179E+02 -.816E+01 -.262E+02   0.159E-03 0.390E-03 0.880E-03
   -.394E+02 -.838E+02 -.682E+02   0.566E+02 0.939E+02 0.962E+02   -.172E+02 -.101E+02 -.280E+02   -.203E-03 0.155E-03 -.104E-02
   -.634E+02 -.240E+02 0.257E+00   0.891E+02 0.432E+02 -.207E+00   -.257E+02 -.192E+02 -.506E-01   0.444E-04 0.137E-03 0.206E-03
   -.664E+02 -.217E+02 -.351E+02   0.922E+02 0.409E+02 0.352E+02   -.258E+02 -.192E+02 -.924E-01   0.125E-03 0.519E-04 0.728E-03
   -.678E+02 -.181E+02 0.363E+02   0.937E+02 0.370E+02 -.363E+02   -.259E+02 -.189E+02 -.877E-02   0.196E-03 0.195E-03 -.948E-03
   0.639E+02 0.236E+02 -.176E+02   -.896E+02 -.426E+02 0.176E+02   0.258E+02 0.190E+02 0.228E-01   0.136E-03 0.244E-03 0.746E-03
   0.542E+02 0.174E+02 -.179E+01   -.781E+02 -.392E+02 0.181E+01   0.238E+02 0.218E+02 -.146E-01   0.748E-04 0.185E-03 -.262E-03
   0.631E+02 0.230E+02 0.181E+02   -.888E+02 -.420E+02 -.178E+02   0.257E+02 0.191E+02 -.255E+00   0.210E-03 0.237E-03 -.644E-03
   0.525E+02 -.429E+02 0.257E+00   -.820E+02 0.556E+02 -.207E+00   0.295E+02 -.127E+02 -.506E-01   -.141E-03 -.301E-04 0.206E-03
   0.520E+02 -.467E+02 -.351E+02   -.816E+02 0.594E+02 0.352E+02   0.295E+02 -.127E+02 -.925E-01   -.108E-03 0.819E-04 0.728E-03
   0.496E+02 -.497E+02 0.363E+02   -.789E+02 0.626E+02 -.363E+02   0.294E+02 -.130E+02 -.888E-02   -.267E-03 0.726E-04 -.948E-03
   -.523E+02 0.435E+02 -.176E+02   0.817E+02 -.563E+02 0.176E+02   -.294E+02 0.128E+02 0.228E-01   -.280E-03 -.502E-05 0.746E-03
   -.422E+02 0.383E+02 -.179E+01   0.730E+02 -.480E+02 0.180E+01   -.308E+02 0.974E+01 -.145E-01   -.197E-03 -.279E-04 -.263E-03
   -.514E+02 0.432E+02 0.181E+02   0.808E+02 -.559E+02 -.178E+02   -.294E+02 0.127E+02 -.256E+00   -.310E-03 0.624E-04 -.644E-03
   0.109E+02 0.669E+02 0.257E+00   -.715E+01 -.988E+02 -.207E+00   -.374E+01 0.319E+02 -.506E-01   0.960E-04 -.107E-03 0.206E-03
   0.144E+02 0.684E+02 -.351E+02   -.107E+02 -.100E+03 0.352E+02   -.373E+01 0.319E+02 -.925E-01   -.165E-04 -.134E-03 0.728E-03
   0.182E+02 0.678E+02 0.363E+02   -.148E+02 -.997E+02 -.363E+02   -.345E+01 0.319E+02 -.882E-02   0.711E-04 -.267E-03 -.947E-03
   -.115E+02 -.671E+02 -.176E+02   0.792E+01 0.989E+02 0.176E+02   0.360E+01 -.318E+02 0.228E-01   0.145E-03 -.240E-03 0.746E-03
   -.120E+02 -.557E+02 -.179E+01   0.506E+01 0.872E+02 0.180E+01   0.696E+01 -.315E+02 -.145E-01   0.123E-03 -.157E-03 -.262E-03
   -.117E+02 -.661E+02 0.181E+02   0.802E+01 0.980E+02 -.178E+02   0.366E+01 -.318E+02 -.256E+00   0.101E-03 -.300E-03 -.644E-03
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 -----------------------------------------------------------------------------------------------
   -.603E-03 -.572E-03 -.123E+03   -.190E-12 0.104E-12 -.142E-12   0.612E-03 0.597E-03 0.123E+03   0.320E-05 -.137E-06 0.471E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84150      0.68380      0.42255        -0.001172     -0.001802     -0.002871
      2.82328      0.65022      7.35655        -0.003850      0.001444     -0.001994
      2.91866      0.71518     14.23223        -0.005000      0.004497     -0.006260
      1.86221      7.53210      6.38061        -0.000025     -0.000026     -0.000045
      2.10714      7.60001     13.26814        -0.000050      0.003575     -0.009398
      1.88364      7.55081     20.19952         0.002011      0.003043      0.002053
      7.53923      2.11890      0.42256         0.002149     -0.000133     -0.002902
      7.57742      2.11991      7.35655         0.000681     -0.004033     -0.001936
      7.47346      2.17004     14.23223        -0.001393     -0.006576     -0.006256
     -2.67802      6.11908      6.38062         0.000031      0.000008     -0.000018
     -2.85930      6.29724     13.26814        -0.003078     -0.001812     -0.009390
     -2.70494      6.12829     20.19951        -0.003651      0.000270      0.002133
      3.94752      5.46971      0.42256        -0.000960      0.001925     -0.002889
      3.92755      5.50228      7.35655         0.003137      0.002593     -0.001908
      3.93612      5.38719     14.23223         0.006396      0.002083     -0.006258
      0.81581      2.89363      6.38062        -0.000026      0.000018     -0.000030
      0.75215      2.64757     13.26814         0.003087     -0.001786     -0.009326
      0.82130      2.86572     20.19952         0.001642     -0.003252      0.002021
      1.94678      7.59514      3.88092         0.004576      0.000404     -0.008281
      2.13245      7.62355     10.80413        -0.007243     -0.003018      0.001914
      1.92924      7.58030     17.69777         0.000531     -0.001418     -0.004726
      2.90487      0.72686      2.92397        -0.002190     -0.000767      0.004054
      2.97596      0.75195      9.85833         0.000605      0.003855      0.005931
      2.90559      0.69474     16.73701        -0.001027      0.004525      0.007032
     -2.77491      6.16081      3.88092        -0.002645      0.003728     -0.008234
     -2.89233      6.30739     10.80413         0.006220     -0.004727      0.001862
     -2.75328      6.15303     17.69777         0.000963      0.001122     -0.004659
      7.47024      2.15226      2.92398         0.001766     -0.001494      0.004032
      7.41296      2.20129      9.85833        -0.003632     -0.001427      0.005955
      7.49770      2.16895     16.73701        -0.003396     -0.003161      0.007046
      0.82812      2.78887      3.88092        -0.001946     -0.004177     -0.008291
      0.75989      2.61389     10.80413         0.001007      0.007772      0.001894
      0.82404      2.81149     17.69777        -0.001486      0.000259     -0.004706
      3.95312      5.39329      2.92397         0.000408      0.002264      0.004019
      3.93931      5.31917      9.85833         0.003072     -0.002426      0.005983
      3.92495      5.40872     16.73701         0.004419     -0.001376      0.007030
     -0.84709      4.02828      1.67048        -0.000221     -0.001060     -0.000458
     -0.85803      4.04817      8.61428         0.003855     -0.000042      0.001621
     -0.86142      4.05395     15.46289         0.005764      0.001589      0.001148
      5.61881      4.25202      5.13382        -0.001996     -0.000247     -0.000736
      5.58178      4.30878     12.03894        -0.003166     -0.004001     -0.000597
      5.61952      4.24999     18.94468        -0.000531     -0.001655     -0.000796
      1.71103      5.52466      1.67047         0.001039      0.000336     -0.000457
      1.69928      5.50525      8.61429        -0.001870      0.003354      0.001616
      1.69597      5.49943     15.46290        -0.004223      0.004179      0.001153
      3.06040      2.74004      5.13381         0.001150     -0.001590     -0.000744
      3.02976      2.67957     12.03894         0.005074     -0.000741     -0.000589
      3.06180      2.74166     18.94468         0.001654      0.000401     -0.000804
     -0.86395      6.99187      1.67048        -0.000811      0.000729     -0.000464
     -0.84125      6.99140      8.61428        -0.001946     -0.003320      0.001616
     -0.83455      6.99144     15.46290        -0.001505     -0.005734      0.001148
      5.64903      1.28036      5.13381         0.000796      0.001777     -0.000743
      5.71671      1.28407     12.03894        -0.001883      0.004632     -0.000587
      5.64691      1.28076     18.94468        -0.001163      0.001242     -0.000798
      5.02720      1.03023      1.62916        -0.000314     -0.001125      0.000811
      5.04658      1.02956      8.50508         0.004365     -0.001542     -0.002272
      5.06135      1.02889     15.48582         0.006736     -0.002295     -0.000736
     -0.25059      7.24492      5.07573         0.002508      0.002589      0.000770
     -0.06472      7.22360     12.01885         0.005926     -0.002500      0.004427
     -0.24774      7.24271     18.91370        -0.000216      0.002423      0.001053
      6.14635      3.83856      1.62916         0.001170      0.000276      0.000807
      6.13724      3.85568      8.50507        -0.000803      0.004524     -0.002265
      6.13043      3.86882     15.48582        -0.001329      0.006955     -0.000740
     -1.37291      4.43294      5.07572        -0.003567      0.000906      0.000778
     -1.44738      4.60456     12.01885        -0.000960      0.006486      0.004424
     -1.37242      4.43651     18.91371        -0.002049     -0.001369      0.001057
      3.15470      3.40361      1.62916        -0.000819      0.000823      0.000819
      3.14442      3.38717      8.50507        -0.003514     -0.002978     -0.002273
      3.13644      3.37471     15.48582        -0.005362     -0.004668     -0.000740
      1.62349      4.86696      5.07573         0.000982     -0.003520      0.000771
      1.51211      4.71666     12.01885        -0.005127     -0.004080      0.004427
      1.62016      4.86561     18.91370         0.002220     -0.001011      0.001052
      0.00000     -0.00000      1.89593         0.000000     -0.000000     -0.003942
     -4.77608      8.27241     15.82999        -0.000002      0.000002     -0.004633
     -0.00000     -0.00000      5.36894         0.000002      0.000001     -0.011996
      0.00000     -0.00000      8.76681        -0.000004      0.000000     -0.009600
     -0.00000      0.00000     19.15520        -0.000000     -0.000001      0.000635
      1.19639      2.07023      1.65116         0.000318      0.001007     -0.001022
      1.19232      2.05788      8.50730        -0.000623     -0.001904      0.001332
      1.19368      2.02370     15.53272         0.000869     -0.000484     -0.004043
      3.58167      6.20183      5.08718        -0.000664     -0.002027     -0.000096
      3.48236      5.90543     12.03711         0.000268     -0.002895      0.002322
      3.57607      6.19697     18.95227        -0.001168     -0.001283      0.000573
      7.16110      0.00099      1.65116        -0.001033     -0.000231     -0.001021
      7.17382      0.00364      8.50730         0.001963      0.000406      0.001326
      7.20274      0.02191     15.53272        -0.000019      0.000996     -0.004043
      2.39037      0.00090      5.08718         0.002085      0.000436     -0.000100
      2.69672      0.06310     12.03711         0.002377      0.001690      0.002314
      2.39738     -0.00152     18.95227         0.001695     -0.000362      0.000570
     -3.58141      6.20119      1.65116         0.000718     -0.000781     -0.001016
     -3.59006      6.21089      8.50730        -0.001328      0.001496      0.001324
     -3.62034      6.22680     15.53272        -0.000849     -0.000515     -0.004039
     -1.19597      2.06967      5.08718        -0.001431      0.001585     -0.000099
     -1.40301      2.30389     12.03711        -0.002656      0.001208      0.002316
     -1.19738      2.07695     18.95227        -0.000533      0.001653      0.000573
     -0.00000      5.51494      6.81525         0.000001     -0.000001     -0.000791
      0.00000      5.51494     13.80670        -0.000003     -0.000004      0.002103
     -0.00000      5.51494     20.67963        -0.000002     -0.000000      0.002185
      4.77608      2.75746      6.78369         0.000002      0.000003      0.000171
      4.77608      2.75747     13.79878         0.000009     -0.000000      0.005290
      4.77608      2.75747     20.65946        -0.000001     -0.000004     -0.000652
      4.77608      2.75747      3.37610         0.000003     -0.000002     -0.001244
      4.77608      2.75747     10.24242         0.000002     -0.000002     -0.005823
      4.77608      2.75747     17.25649         0.000003      0.000004     -0.001232
     -0.00000      5.51494      3.35510        -0.000004     -0.000001     -0.001092
      0.00000      5.51494     10.25289         0.000003     -0.000010      0.001697
     -0.00000      5.51494     17.22058        -0.000010      0.000001      0.000684
      3.67329      0.25067      1.66171         0.003264      0.001366     -0.002683
      3.69517      0.24943      8.57209         0.003482      0.001233      0.001360
      3.70855      0.25023     15.49274         0.003791      0.003324     -0.004581
      1.10497      8.02013      5.11252        -0.005965     -0.003104      0.010297
      1.27829      8.03993     12.03282        -0.000940      0.000077      0.003528
      1.10666      8.02090     18.94301        -0.000278     -0.004331     -0.000002
      7.49843      3.05583      1.66170        -0.002875      0.002150     -0.002629
      7.48856      3.07539      8.57209        -0.002892      0.002450      0.001261
      7.48117      3.08659     15.49274        -0.004873      0.001623     -0.004590
     -2.72206      5.21927      5.11253         0.005814     -0.003575      0.010210
     -2.82585      5.35948     12.03282         0.000725     -0.000952      0.003585
     -2.72356      5.22036     18.94301         0.003996      0.001917     -0.000152
      3.15651      4.96591      1.66170        -0.000439     -0.003501     -0.002645
      3.14451      4.94759      8.57209        -0.000704     -0.003676      0.001221
      3.13851      4.93560     15.49274         0.001007     -0.004959     -0.004576
      1.61708      3.30541      5.11252         0.000311      0.006808      0.010293
      1.54756      3.14541     12.03282         0.000440      0.001087      0.003484
      1.61690      3.30357     18.94301        -0.003641      0.002361      0.000010
     -0.00000     -0.00000      6.34663        -0.000001     -0.000002      0.007587
      0.00000      0.00000      9.74191        -0.000001      0.000002      0.019097
     -0.00000     -0.00000     20.13419        -0.000001      0.000002     -0.001493
     -4.77607      8.27241      2.87419         0.000000     -0.000000      0.002738
     -4.77608      8.27241     16.80969        -0.000002      0.000000      0.004466
 -----------------------------------------------------------------------------------
    total drift:                                0.000012      0.000024      0.022104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85205449 eV

  energy  without entropy=     -926.85205449  energy(sigma->0) =     -926.85205449
 
 d Force = 0.1231509E-03[ 0.951E-04, 0.151E-03]  d Energy = 0.1247510E-03-0.160E-05
 d Force =-0.5071188E+00[-0.507E+00,-0.507E+00]  d Ewald  =-0.5071173E+00-0.148E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60876.50 KBytes
  max/ min on nodes  :       5700.18       4748.67

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.42: real time    9.46


----------------------------------------- Iteration   56(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.46
       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    1.58: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.8282035E-03  (-0.4758440E-01)
 number of electron     856.0000031 magnetization 
 augmentation part      122.1723445 magnetization 

 Broyden mixing:
  rms(total) = 0.12585E-01    rms(broyden)= 0.12479E-01
  rms(prec ) = 0.12837E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48539.36501384
  -Hartree energ DENC   =    -17784.44052368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24000013
  PAW double counting   =    101214.98783147  -101209.10536781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.09240618
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85122635 eV

  energy without entropy =     -926.85122635  energy(sigma->0) =     -926.85122635


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.1043607E-02  (-0.1182935E-02)
 number of electron     856.0000031 magnetization 
 augmentation part      122.1722961 magnetization 

 Broyden mixing:
  rms(total) = 0.59017E-02    rms(broyden)= 0.58745E-02
  rms(prec ) = 0.62329E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8783
  0.8783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48539.36501384
  -Hartree energ DENC   =    -17784.42827833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23899034
  PAW double counting   =    101213.96493225  -101208.08210954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.10504440
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85226995 eV

  energy without entropy =     -926.85226995  energy(sigma->0) =     -926.85226995


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.26: real time    1.27

 eigenvalue-minimisations  :  4919
 total energy-change (2. order) : 0.8763134E-04  (-0.3443302E-04)
 number of electron     856.0000031 magnetization 
 augmentation part      122.1723330 magnetization 

 Broyden mixing:
  rms(total) = 0.39549E-02    rms(broyden)= 0.39519E-02
  rms(prec ) = 0.42091E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6487
  1.0432  2.2542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48539.36501384
  -Hartree energ DENC   =    -17784.43407702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23875121
  PAW double counting   =    101213.49273964  -101207.60977784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.09905804
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85218232 eV

  energy without entropy =     -926.85218232  energy(sigma->0) =     -926.85218232


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.12: real time    1.13

 eigenvalue-minimisations  :  4143
 total energy-change (2. order) : 0.1264887E-04  (-0.3204875E-04)
 number of electron     856.0000031 magnetization 
 augmentation part      122.1722662 magnetization 

 Broyden mixing:
  rms(total) = 0.16460E-02    rms(broyden)= 0.16441E-02
  rms(prec ) = 0.17509E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2768
  2.1697  0.9412  0.7196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48539.36501384
  -Hartree energ DENC   =    -17784.46461186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23910988
  PAW double counting   =    101212.60763428  -101206.72517024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.06837146
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85216967 eV

  energy without entropy =     -926.85216967  energy(sigma->0) =     -926.85216967


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.31: real time    1.32

 eigenvalue-minimisations  :  4976
 total energy-change (2. order) : 0.8312229E-05  (-0.1533179E-05)
 number of electron     856.0000031 magnetization 
 augmentation part      122.1722720 magnetization 

 Broyden mixing:
  rms(total) = 0.93278E-03    rms(broyden)= 0.93264E-03
  rms(prec ) = 0.99145E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3932
  2.2134  1.2138  1.2138  0.9316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48539.36501384
  -Hartree energ DENC   =    -17784.46311831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23896547
  PAW double counting   =    101212.58057562  -101206.69796338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.06986048
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85216136 eV

  energy without entropy =     -926.85216136  energy(sigma->0) =     -926.85216136


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.74: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.15: real time    1.15

 eigenvalue-minimisations  :  4140
 total energy-change (2. order) : 0.3388559E-06  (-0.2418315E-05)
 number of electron     856.0000031 magnetization 
 augmentation part      122.1723072 magnetization 

 Broyden mixing:
  rms(total) = 0.39868E-03    rms(broyden)= 0.39789E-03
  rms(prec ) = 0.43309E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3450
  2.3613  1.0144  1.0144  1.1675  1.1675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48539.36501384
  -Hartree energ DENC   =    -17784.46442949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23888577
  PAW double counting   =    101212.46462844  -101206.58191963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.06856583
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85216102 eV

  energy without entropy =     -926.85216102  energy(sigma->0) =     -926.85216102


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 45
  RMM-DIIS:  cpu time    0.57: real time    0.58
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.93: real time    0.93

 eigenvalue-minimisations  :  3059
 total energy-change (2. order) : 0.4417670E-06  (-0.3230338E-06)
 number of electron     856.0000031 magnetization 
 augmentation part      122.1723072 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48539.36501384
  -Hartree energ DENC   =    -17784.46737054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23894035
  PAW double counting   =    101212.44869731  -101206.56604102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.06562639
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85216058 eV

  energy without entropy =     -926.85216058  energy(sigma->0) =     -926.85216058


--------------------------------------------------------------------------------------------------------




 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 -71.2750       2 -71.5751       3 -71.6653       4 -71.3879       5 -71.9117
       6 -71.2941       7 -71.2750       8 -71.5751       9 -71.6653      10 -71.3879
      11 -71.9117      12 -71.2941      13 -71.2750      14 -71.5751      15 -71.6653
      16 -71.3879      17 -71.9117      18 -71.2941      19 -71.3429      20 -71.9388
      21 -71.3744      22 -71.2525      23 -71.6657      24 -71.5146      25 -71.3429
      26 -71.9388      27 -71.3744      28 -71.2525      29 -71.6657      30 -71.5146
      31 -71.3429      32 -71.9388      33 -71.3744      34 -71.2525      35 -71.6657
      36 -71.5146      37 -71.4922      38 -71.8455      39 -71.8216      40 -71.5991
      41 -72.1773      42 -71.5745      43 -71.4922      44 -71.8455      45 -71.8216
      46 -71.5991      47 -72.1773      48 -71.5745      49 -71.4922      50 -71.8455
      51 -71.8216      52 -71.5991      53 -72.1772      54 -71.5745      55 -71.4691
      56 -71.8071      57 -71.7726      58 -71.5640      59 -72.2889      60 -71.5429
      61 -71.4691      62 -71.8071      63 -71.7726      64 -71.5640      65 -72.2888
      66 -71.5429      67 -71.4691      68 -71.8071      69 -71.7726      70 -71.5640
      71 -72.2888      72 -71.5430      73 -70.9471      74 -71.1704      75 -71.0531
      76 -71.4136      77 -71.0227      78 -44.3505      79 -44.6813      80 -44.6062
      81 -44.4581      82 -45.3122      83 -44.4219      84 -44.3505      85 -44.6813
      86 -44.6062      87 -44.4581      88 -45.3122      89 -44.4219      90 -44.3505
      91 -44.6813      92 -44.6062      93 -44.4581      94 -45.3122      95 -44.4218
      96 -44.8907      97 -45.1979      98 -44.6899      99 -44.7483     100 -45.1263
     101 -44.6179     102 -44.7194     103 -45.1989     104 -44.8157     105 -44.6107
     106 -45.1501     107 -44.7712     108 -86.3077     109 -86.6529     110 -86.6200
     111 -86.4091     112 -87.0102     113 -86.3824     114 -86.3077     115 -86.6529
     116 -86.6200     117 -86.4091     118 -87.0102     119 -86.3824     120 -86.3077
     121 -86.6529     122 -86.6200     123 -86.4091     124 -87.0102     125 -86.3824
     126 -35.7901     127 -36.2562     128 -35.7335     129 -35.6764     130 -35.8127
 
 
 
 E-fermi :   2.2606     XC(G=0):  -9.9335     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4442      2.00000
      2     -36.4435      2.00000
      3     -36.4435      2.00000
      4     -36.3188      2.00000
      5     -36.3062      2.00000
      6     -36.2748      2.00000
      7     -36.2406      2.00000
      8     -35.9981      2.00000
      9     -35.9307      2.00000
     10     -35.8892      2.00000
     11     -35.8750      2.00000
     12     -35.8280      2.00000
     13     -35.8096      2.00000
     14     -35.8067      2.00000
     15     -35.8067      2.00000
     16     -35.8013      2.00000
     17     -35.7363      2.00000
     18     -35.7357      2.00000
     19     -35.7323      2.00000
     20     -35.7323      2.00000
     21     -35.7305      2.00000
     22     -35.5835      2.00000
     23     -35.5808      2.00000
     24     -35.5808      2.00000
     25     -35.5486      2.00000
     26     -35.5459      2.00000
     27     -35.5459      2.00000
     28     -35.4766      2.00000
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    271      -2.1223      2.00000
    272      -2.0681      2.00000
    273      -1.9491      2.00000
    274      -1.6562      2.00000
    275      -1.3264      2.00000
    276      -1.2629      2.00000
    277      -1.1843      2.00000
    278      -1.1296      2.00000
    279      -1.1242      2.00000
    280      -1.0561      2.00000
    281      -1.0065      2.00000
    282      -0.9563      2.00000
    283      -0.9101      2.00000
    284      -0.8965      2.00000
    285      -0.8456      2.00000
    286      -0.8357      2.00000
    287      -0.8107      2.00000
    288      -0.8048      2.00000
    289      -0.8017      2.00000
    290      -0.7769      2.00000
    291      -0.7659      2.00000
    292      -0.7345      2.00000
    293      -0.7239      2.00000
    294      -0.7064      2.00000
    295      -0.6882      2.00000
    296      -0.6740      2.00000
    297      -0.6551      2.00000
    298      -0.6275      2.00000
    299      -0.6030      2.00000
    300      -0.5903      2.00000
    301      -0.5830      2.00000
    302      -0.5453      2.00000
    303      -0.5372      2.00000
    304      -0.5222      2.00000
    305      -0.5003      2.00000
    306      -0.4799      2.00000
    307      -0.4393      2.00000
    308      -0.4305      2.00000
    309      -0.4233      2.00000
    310      -0.4170      2.00000
    311      -0.3913      2.00000
    312      -0.3784      2.00000
    313      -0.3665      2.00000
    314      -0.3531      2.00000
    315      -0.3441      2.00000
    316      -0.3301      2.00000
    317      -0.3154      2.00000
    318      -0.3001      2.00000
    319      -0.2900      2.00000
    320      -0.2776      2.00000
    321      -0.2638      2.00000
    322      -0.2505      2.00000
    323      -0.2373      2.00000
    324      -0.2234      2.00000
    325      -0.2052      2.00000
    326      -0.1928      2.00000
    327      -0.1770      2.00000
    328      -0.1681      2.00000
    329      -0.1648      2.00000
    330      -0.1288      2.00000
    331      -0.1001      2.00000
    332      -0.0608      2.00000
    333      -0.0421      2.00000
    334      -0.0382      2.00000
    335      -0.0317      2.00000
    336      -0.0115      2.00000
    337       0.0148      2.00000
    338       0.0259      2.00000
    339       0.0375      2.00000
    340       0.0719      2.00000
    341       0.1010      2.00000
    342       0.1230      2.00000
    343       0.1551      2.00000
    344       0.1657      2.00000
    345       0.1845      2.00000
    346       0.1951      2.00000
    347       0.2143      2.00000
    348       0.2288      2.00000
    349       0.2697      2.00000
    350       0.2947      2.00000
    351       0.3017      2.00000
    352       0.3404      2.00000
    353       0.3656      2.00000
    354       0.3822      2.00000
    355       0.4103      2.00000
    356       0.4352      2.00000
    357       0.4498      2.00000
    358       0.4829      2.00000
    359       0.5064      2.00000
    360       0.5149      2.00000
    361       0.6057      2.00000
    362       0.6110      2.00000
    363       0.6409      2.00000
    364       0.6621      2.00000
    365       0.6780      2.00000
    366       0.7306      2.00000
    367       0.7740      2.00000
    368       0.8345      2.00000
    369       0.8549      2.00000
    370       0.8752      2.00000
    371       0.8887      2.00000
    372       0.9428      2.00000
    373       0.9532      2.00000
    374       0.9648      2.00000
    375       1.0042      2.00000
    376       1.0408      2.00000
    377       1.0596      2.00000
    378       1.0643      2.00000
    379       1.0805      2.00000
    380       1.1226      2.00000
    381       1.1357      2.00000
    382       1.1495      2.00000
    383       1.1853      2.00000
    384       1.1912      2.00000
    385       1.2065      2.00000
    386       1.2178      2.00000
    387       1.2244      2.00000
    388       1.2339      2.00000
    389       1.2465      2.00000
    390       1.2765      2.00000
    391       1.2838      2.00000
    392       1.2992      2.00000
    393       1.3229      2.00000
    394       1.3438      2.00000
    395       1.3512      2.00000
    396       1.3565      2.00000
    397       1.3709      2.00000
    398       1.3885      2.00000
    399       1.3985      2.00000
    400       1.4181      2.00000
    401       1.4284      2.00000
    402       1.4360      2.00000
    403       1.4581      2.00000
    404       1.4663      2.00000
    405       1.4734      2.00000
    406       1.4901      2.00000
    407       1.5159      2.00000
    408       1.5324      2.00000
    409       1.5532      2.00000
    410       1.5687      2.00000
    411       1.5764      2.00000
    412       1.5828      2.00000
    413       1.6005      2.00000
    414       1.6222      2.00000
    415       1.6496      2.00000
    416       1.6694      2.00000
    417       1.6802      2.00000
    418       1.6991      2.00000
    419       1.7207      2.00000
    420       1.7402      2.00000
    421       1.7572      2.00000
    422       1.7767      2.00000
    423       1.7947      2.00000
    424       1.8376      2.00000
    425       1.8912      2.00000
    426       1.9219      2.00000
    427       1.9520      2.00000
    428       2.0033      2.00000
    429       6.2869      0.00000
    430       7.7112      0.00000
    431       7.8598      0.00000
    432       7.9040      0.00000
    433       7.9171      0.00000
    434       8.0542      0.00000
    435       8.1588      0.00000
    436       8.2421      0.00000
    437       8.2771      0.00000
    438       8.3246      0.00000
    439       8.3893      0.00000
    440       8.4097      0.00000
    441       8.4968      0.00000
    442       8.5073      0.00000
    443       8.5237      0.00000
    444       8.5685      0.00000
    445       8.6146      0.00000
    446       8.6192      0.00000
    447       8.6444      0.00000
    448       8.6542      0.00000
    449       8.6823      0.00000
    450       8.6957      0.00000
    451       8.7361      0.00000
    452       8.7907      0.00000
    453       8.7978      0.00000
    454       8.8200      0.00000
    455       8.8434      0.00000
    456       8.8596      0.00000
    457       8.8759      0.00000
    458       8.8965      0.00000
    459       8.9087      0.00000
    460       8.9298      0.00000
    461       8.9434      0.00000
    462       8.9547      0.00000
    463       8.9893      0.00000
    464       9.0125      0.00000
    465       9.0264      0.00000
    466       9.0431      0.00000
    467       9.0665      0.00000
    468       9.0957      0.00000
    469       9.1112      0.00000
    470       9.1204      0.00000
    471       9.1349      0.00000
    472       9.1522      0.00000
    473       9.1701      0.00000
    474       9.1811      0.00000
    475       9.2030      0.00000
    476       9.2250      0.00000
    477       9.2281      0.00000
    478       9.2372      0.00000
    479       9.2576      0.00000
    480       9.2874      0.00000
    481       9.2941      0.00000
    482       9.3061      0.00000
    483       9.3171      0.00000
    484       9.3293      0.00000
    485       9.3545      0.00000
    486       9.3611      0.00000
    487       9.3724      0.00000
    488       9.3860      0.00000
    489       9.4110      0.00000
    490       9.4182      0.00000
    491       9.4366      0.00000
    492       9.4453      0.00000
    493       9.4712      0.00000
    494       9.4933      0.00000
    495       9.5018      0.00000
    496       9.5138      0.00000
    497       9.5179      0.00000
    498       9.5343      0.00000
    499       9.5380      0.00000
    500       9.5623      0.00000
    501       9.5669      0.00000
    502       9.5774      0.00000
    503       9.5902      0.00000
    504       9.6094      0.00000
    505       9.6208      0.00000
    506       9.6299      0.00000
    507       9.6489      0.00000
    508       9.6569      0.00000
    509       9.6629      0.00000
    510       9.6859      0.00000
    511       9.6885      0.00000
    512       9.7121      0.00000
    513       9.7200      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
 12.340 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.319  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.519   0.026   0.020  10.241  -0.035  -0.027
 -0.065   0.083   0.026  -8.597  -0.053  -0.035  10.345   0.071
 -0.043   0.054   0.020  -0.053  -8.549  -0.027   0.071  10.281
 -0.029   0.037  10.241  -0.035  -0.027 -12.159   0.047   0.036
  0.082  -0.105  -0.035  10.345   0.071   0.047 -12.300  -0.095
  0.054  -0.069  -0.027   0.071  10.281   0.036  -0.095 -12.214
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.038   0.109   0.072
  0.522   0.138  -0.082   0.232   0.152  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.038  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16631.68387-16631.69657-15276.44234     0.00633    -0.00170    -0.00040
  Hartree  5688.65340  5688.64739  6407.17924    -0.00033    -0.00099    -0.00003
  E(xc)   -4017.17438 -4017.17453 -4012.28054    -0.00013    -0.00001    -0.00000
  Local   -2187.22121 -2187.20569 -4200.59838    -0.00781     0.00264     0.00053
  n-local -2152.73520 -2152.73504 -2169.25012     0.00193    -0.00002    -0.00002
  augment  1156.32333  1156.32547  1158.76481     0.00090     0.00002    -0.00001
  Kinetic 14973.90377 14973.90323 14923.40378    -0.00130     0.00024    -0.00007
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.95435   -49.95594   -49.24375    -0.00042     0.00017    -0.00000
  in kB     -48.84901   -48.85057   -48.15414    -0.00041     0.00017    -0.00000
  external pressure =      -48.62 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.449E+01 0.107E+03   -.111E+03 0.499E+01 -.134E+03   0.175E+02 -.949E+01 0.267E+02   0.641E-04 -.183E-04 -.301E-03
   0.980E+02 0.109E+02 0.705E+02   -.117E+03 -.243E+01 -.979E+02   0.186E+02 -.845E+01 0.274E+02   -.763E-03 -.374E-03 0.120E-02
   0.131E+03 0.161E+02 0.129E+03   -.148E+03 -.570E+01 -.155E+03   0.171E+02 -.104E+02 0.256E+02   0.569E-03 0.396E-03 -.925E-03
   -.866E+02 0.275E+01 -.126E+03   0.102E+03 -.138E+02 0.153E+03   -.159E+02 0.110E+02 -.267E+02   0.215E-04 0.549E-04 0.100E-02
   -.153E+03 -.111E+02 -.739E+02   0.171E+03 0.150E+01 0.102E+03   -.181E+02 0.956E+01 -.277E+02   0.115E-02 0.126E-02 -.151E-02
   -.877E+02 -.166E+01 -.898E+02   0.104E+03 -.885E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   0.376E-03 0.193E-03 -.737E-03
   -.508E+02 0.790E+02 0.107E+03   0.513E+02 -.988E+02 -.134E+03   -.516E+00 0.199E+02 0.267E+02   -.164E-04 0.654E-04 -.300E-03
   -.584E+02 0.794E+02 0.705E+02   0.604E+02 -.997E+02 -.979E+02   -.197E+01 0.203E+02 0.274E+02   0.704E-03 -.473E-03 0.120E-02
   -.795E+02 0.106E+03 0.129E+03   0.791E+02 -.126E+03 -.155E+03   0.407E+00 0.200E+02 0.256E+02   -.629E-03 0.294E-03 -.924E-03
   0.409E+02 -.763E+02 -.126E+03   -.393E+02 0.956E+02 0.153E+03   -.162E+01 -.193E+02 -.267E+02   -.570E-04 -.817E-05 0.100E-02
   0.863E+02 -.127E+03 -.739E+02   -.870E+02 0.148E+03 0.102E+03   0.794E+00 -.205E+02 -.277E+02   -.167E-02 0.369E-03 -.151E-02
   0.453E+02 -.751E+02 -.898E+02   -.445E+02 0.947E+02 0.117E+03   -.806E+00 -.196E+02 -.276E+02   -.355E-03 0.228E-03 -.738E-03
   -.430E+02 -.835E+02 0.107E+03   0.600E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   -.477E-04 -.472E-04 -.301E-03
   -.396E+02 -.903E+02 0.705E+02   0.562E+02 0.102E+03 -.979E+02   -.166E+02 -.119E+02 0.274E+02   0.578E-04 0.848E-03 0.120E-02
   -.516E+02 -.122E+03 0.129E+03   0.692E+02 0.131E+03 -.155E+03   -.175E+02 -.966E+01 0.256E+02   0.606E-04 -.689E-03 -.924E-03
   0.457E+02 0.736E+02 -.126E+03   -.632E+02 -.818E+02 0.153E+03   0.175E+02 0.823E+01 -.267E+02   0.360E-04 -.460E-04 0.100E-02
   0.671E+02 0.138E+03 -.739E+02   -.845E+02 -.149E+03 0.102E+03   0.174E+02 0.109E+02 -.277E+02   0.514E-03 -.163E-02 -.151E-02
   0.424E+02 0.768E+02 -.898E+02   -.598E+02 -.859E+02 0.117E+03   0.174E+02 0.911E+01 -.276E+02   -.202E-04 -.422E-03 -.738E-03
   -.937E+02 -.559E+01 0.893E+02   0.112E+03 -.364E+01 -.117E+03   -.178E+02 0.923E+01 0.272E+02   -.462E-05 0.851E-04 0.786E-03
   -.147E+03 -.102E+02 0.646E+02   0.166E+03 0.128E+01 -.920E+02   -.185E+02 0.893E+01 0.274E+02   -.786E-03 0.574E-04 -.340E-04
   -.920E+02 -.753E+00 0.129E+03   0.109E+03 -.901E+01 -.156E+03   -.171E+02 0.976E+01 0.264E+02   -.290E-03 -.226E-04 -.126E-02
   0.875E+02 0.444E+00 -.108E+03   -.104E+03 0.103E+02 0.135E+03   0.163E+02 -.107E+02 -.272E+02   -.265E-03 0.306E-05 0.600E-03
   0.116E+03 0.929E+01 -.129E+03   -.132E+03 0.211E+01 0.155E+03   0.160E+02 -.114E+02 -.262E+02   0.901E-03 0.417E-03 0.901E-03
   0.923E+02 0.791E+01 -.679E+02   -.110E+03 0.193E+01 0.960E+02   0.173E+02 -.983E+01 -.280E+02   0.323E-03 0.525E-03 -.348E-03
   0.517E+02 -.784E+02 0.893E+02   -.526E+02 0.984E+02 -.117E+03   0.909E+00 -.200E+02 0.272E+02   -.712E-04 -.461E-04 0.785E-03
   0.823E+02 -.122E+03 0.646E+02   -.839E+02 0.143E+03 -.920E+02   0.153E+01 -.205E+02 0.274E+02   0.345E-03 -.711E-03 -.353E-04
   0.467E+02 -.793E+02 0.129E+03   -.468E+02 0.990E+02 -.156E+03   0.939E-01 -.197E+02 0.264E+02   0.165E-03 -.239E-03 -.126E-02
   -.441E+02 0.756E+02 -.108E+03   0.430E+02 -.950E+02 0.135E+03   0.112E+01 0.195E+02 -.272E+02   0.128E-03 -.232E-03 0.600E-03
   -.660E+02 0.957E+02 -.129E+03   0.641E+02 -.115E+03 0.155E+03   0.189E+01 0.195E+02 -.262E+02   -.812E-03 0.572E-03 0.900E-03
   -.530E+02 0.760E+02 -.679E+02   0.532E+02 -.959E+02 0.960E+02   -.139E+00 0.199E+02 -.280E+02   -.615E-03 0.162E-04 -.348E-03
   0.420E+02 0.840E+02 0.893E+02   -.589E+02 -.948E+02 -.117E+03   0.169E+02 0.108E+02 0.272E+02   0.752E-04 -.381E-04 0.786E-03
   0.646E+02 0.132E+03 0.646E+02   -.817E+02 -.144E+03 -.920E+02   0.170E+02 0.116E+02 0.274E+02   0.444E-03 0.653E-03 -.353E-04
   0.454E+02 0.801E+02 0.129E+03   -.624E+02 -.900E+02 -.156E+03   0.170E+02 0.992E+01 0.264E+02   0.124E-03 0.263E-03 -.126E-02
   -.434E+02 -.760E+02 -.108E+03   0.608E+02 0.848E+02 0.135E+03   -.174E+02 -.877E+01 -.272E+02   0.137E-03 0.228E-03 0.600E-03
   -.499E+02 -.105E+03 -.129E+03   0.677E+02 0.113E+03 0.155E+03   -.179E+02 -.812E+01 -.262E+02   -.918E-04 -.990E-03 0.901E-03
   -.393E+02 -.839E+02 -.679E+02   0.565E+02 0.940E+02 0.960E+02   -.172E+02 -.101E+02 -.280E+02   0.294E-03 -.542E-03 -.348E-03
   -.634E+02 -.241E+02 0.153E+00   0.891E+02 0.432E+02 -.104E+00   -.257E+02 -.192E+02 -.494E-01   -.818E-04 0.294E-03 0.966E-04
   -.665E+02 -.218E+02 -.353E+02   0.923E+02 0.410E+02 0.354E+02   -.258E+02 -.192E+02 -.109E+00   -.433E-03 0.183E-03 0.838E-03
   -.679E+02 -.180E+02 0.365E+02   0.938E+02 0.370E+02 -.365E+02   -.259E+02 -.189E+02 0.231E-02   -.319E-03 0.415E-03 -.101E-02
   0.638E+02 0.235E+02 -.177E+02   -.896E+02 -.425E+02 0.177E+02   0.258E+02 0.190E+02 0.254E-01   -.343E-03 0.461E-03 0.911E-03
   0.542E+02 0.174E+02 -.165E+01   -.780E+02 -.392E+02 0.165E+01   0.238E+02 0.218E+02 -.166E-02   0.933E-03 -.268E-03 -.495E-03
   0.631E+02 0.229E+02 0.180E+02   -.888E+02 -.419E+02 -.177E+02   0.257E+02 0.191E+02 -.246E+00   -.225E-03 0.233E-03 -.116E-02
   0.525E+02 -.429E+02 0.153E+00   -.820E+02 0.556E+02 -.104E+00   0.295E+02 -.127E+02 -.493E-01   -.213E-03 -.219E-03 0.960E-04
   0.521E+02 -.467E+02 -.353E+02   -.816E+02 0.594E+02 0.354E+02   0.295E+02 -.127E+02 -.109E+00   0.590E-04 -.465E-03 0.839E-03
   0.496E+02 -.498E+02 0.365E+02   -.789E+02 0.628E+02 -.365E+02   0.294E+02 -.130E+02 0.222E-02   -.201E-03 -.481E-03 -.101E-02
   -.523E+02 0.435E+02 -.177E+02   0.817E+02 -.564E+02 0.177E+02   -.294E+02 0.128E+02 0.254E-01   -.228E-03 -.528E-03 0.912E-03
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 -----------------------------------------------------------------------------------------------
   -.129E-02 -.127E-02 -.123E+03   0.229E-13 0.563E-12 0.000E+00   0.138E-02 0.135E-02 0.123E+03   0.651E-05 0.745E-05 -.124E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84148      0.68389      0.42236        -0.001073     -0.002491     -0.004147
      2.82249      0.64985      7.35659        -0.000964     -0.000041      0.001780
      2.91957      0.71562     14.23272        -0.008730      0.003155     -0.007284
      1.86210      7.53222      6.38048         0.002258     -0.001230      0.002830
      2.10868      7.60146     13.26749         0.002122     -0.001025     -0.005598
      1.88418      7.55121     20.19936        -0.001066      0.003843     -0.002160
      7.53917      2.11884      0.42237         0.002699      0.000280     -0.004209
      7.57813      2.11942      7.35659         0.000530     -0.000804      0.001844
      7.47262      2.17062     14.23272         0.001636     -0.009151     -0.007306
     -2.67807      6.11892      6.38048        -0.000073      0.002578      0.002848
     -2.86132      6.29785     13.26748        -0.000191      0.002391     -0.005572
     -2.70556      6.12855     20.19936        -0.002811     -0.002762     -0.002038
      3.94760      5.46968      0.42236        -0.001603      0.002183     -0.004165
      3.92762      5.50316      7.35659         0.000402      0.000840      0.001886
      3.93604      5.38619     14.23272         0.007113      0.005993     -0.007311
      0.81598      2.89367      6.38048        -0.002213     -0.001363      0.002844
      0.75264      2.64551     13.26748        -0.002018     -0.001399     -0.005474
      0.82138      2.86505     20.19936         0.003856     -0.000993     -0.002179
      1.94684      7.59533      3.88064         0.002509     -0.000480     -0.003083
      2.13099      7.62326     10.80361        -0.004480     -0.008069     -0.002496
      1.92872      7.58023     17.69760         0.003524     -0.002681     -0.008739
      2.90459      0.72691      2.92372        -0.000431     -0.002932      0.003794
      2.97767      0.75254      9.85838        -0.002622      0.002311      0.006957
      2.90626      0.69527     16.73785         0.003452      0.000734     -0.002903
     -2.77512      6.16076      3.88065        -0.000851      0.002373     -0.003031
     -2.89135      6.30627     10.80361         0.009196      0.000203     -0.002560
     -2.75296      6.15262     17.69760         0.000558      0.004340     -0.008659
      7.47034      2.15200      2.92372         0.002769      0.001113      0.003778
      7.41159      2.20248      9.85838        -0.000670     -0.003486      0.007025
      7.49691      2.16926     16.73784        -0.002353      0.002612     -0.002900
      0.82826      2.78871      3.88065        -0.001677     -0.001950     -0.003096
      0.76037      2.61530     10.80361        -0.004765      0.007889     -0.002548
      0.82423      2.81198     17.69760        -0.004084     -0.001708     -0.008721
      3.95330      5.39351      2.92372        -0.002307      0.001810      0.003741
      3.93896      5.31739      9.85838         0.003378      0.001166      0.007048
      3.92507      5.40788     16.73785        -0.001104     -0.003360     -0.002910
     -0.84725      4.02845      1.67025         0.000558     -0.002407      0.000146
     -0.85856      4.04853      8.61417         0.006627      0.002307      0.002349
     -0.86192      4.05419     15.46318         0.006098      0.001142      0.002331
      5.61829      4.25241      5.13362        -0.003092     -0.003027      0.000606
      5.58280      4.30800     12.03863        -0.007466     -0.005211     -0.000215
      5.61915      4.25009     18.94443         0.000176     -0.002338     -0.000538
      1.71096      5.52443      1.67024         0.001809      0.001686      0.000155
      1.69923      5.50461      8.61417        -0.005318      0.004587      0.002339
      1.69601      5.49888     15.46318        -0.003993      0.004685      0.002343
      3.06032      2.73938      5.13362         0.004085     -0.001149      0.000592
      3.02992      2.68084     12.03863         0.008251     -0.003842     -0.000208
      3.06190      2.74129     18.94443         0.001880      0.001372     -0.000545
     -0.86372      6.99193      1.67025        -0.002370      0.000731      0.000141
     -0.84067      6.99167      8.61417        -0.001288     -0.006885      0.002337
     -0.83409      6.99175     15.46318        -0.002060     -0.005802      0.002339
      5.64963      1.28062      5.13362        -0.001053      0.004076      0.000596
      5.71553      1.28357     12.03862        -0.000776      0.008867     -0.000198
      5.64719      1.28104     18.94443        -0.002109      0.000951     -0.000539
      5.02716      1.03029      1.62909        -0.002198     -0.000911      0.000787
      5.04704      1.02987      8.50365        -0.001412     -0.005258     -0.003956
      5.06205      1.02927     15.48597         0.000946     -0.006520      0.001724
     -0.25065      7.24532      5.07547         0.004961      0.002845      0.002398
     -0.06466      7.22306     12.02064         0.002540     -0.005085      0.002995
     -0.24771      7.24295     18.91416         0.000876      0.002341      0.000509
      6.14633      3.83849      1.62908         0.001943     -0.001462      0.000778
      6.13674      3.85593      8.50364         0.005305      0.001376     -0.003946
      6.12975      3.86923     15.48598         0.005241      0.004041      0.001711
     -1.37323      4.43269      5.07546        -0.005097      0.002933      0.002409
     -1.44693      4.60489     12.02064         0.002872      0.004901      0.002992
     -1.37265      4.43642     18.91417        -0.002561     -0.000355      0.000514
      3.15476      3.40362      1.62909         0.000306      0.002328      0.000802
      3.14446      3.38661      8.50364        -0.003844      0.003881     -0.003959
      3.13643      3.37391     15.48597        -0.006125      0.002470      0.001717
      1.62387      4.86681      5.07547        -0.000022     -0.005784      0.002395
      1.51160      4.71689     12.02064        -0.005677      0.000013      0.002989
      1.62035      4.86546     18.91416         0.001611     -0.001920      0.000514
      0.00000     -0.00000      1.89570         0.000001     -0.000001     -0.002755
     -4.77608      8.27241     15.83082        -0.000002      0.000002      0.000663
     -0.00000     -0.00000      5.36837         0.000001      0.000001     -0.002301
      0.00000     -0.00000      8.76853        -0.000008      0.000001      0.013160
     -0.00000      0.00000     19.15447         0.000000     -0.000003     -0.000366
      1.19664      2.07031      1.65113        -0.000690     -0.000485     -0.001498
      1.19215      2.05754      8.50757         0.001071      0.001422     -0.002283
      1.19403      2.02329     15.53289         0.000380      0.000302     -0.003442
      3.58153      6.20204      5.08713        -0.000185     -0.002669     -0.003789
      3.48268      5.90482     12.03736        -0.000611     -0.003579      0.002597
      3.57582      6.19705     18.95213        -0.000255     -0.000917      0.004432
      7.16090      0.00116      1.65114         0.000761     -0.000358     -0.001501
      7.17421      0.00366      8.50757        -0.001758      0.000207     -0.002292
      7.20292      0.02242     15.53289        -0.000455      0.000178     -0.003441
      2.39026      0.00067      5.08713         0.002414      0.001192     -0.003758
      2.69710      0.06368     12.03736         0.003404      0.001281      0.002587
      2.39744     -0.00177     18.95213         0.000921      0.000251      0.004425
     -3.58146      6.20094      1.65114        -0.000069      0.000832     -0.001497
     -3.59027      6.21121      8.50757         0.000707     -0.001632     -0.002294
     -3.62087      6.22670     15.53289         0.000078     -0.000482     -0.003438
     -1.19571      2.06969      5.08713        -0.002231      0.001492     -0.003796
     -1.40370      2.30392     12.03736        -0.002820      0.002305      0.002590
     -1.19719      2.07713     18.95213        -0.000679      0.000673      0.004431
     -0.00000      5.51494      6.81570        -0.000001     -0.000003     -0.005306
      0.00000      5.51494     13.80693        -0.000004     -0.000011      0.007661
     -0.00000      5.51494     20.67938        -0.000002      0.000000      0.005583
      4.77608      2.75746      6.78349         0.000001      0.000006     -0.003060
      4.77608      2.75747     13.79835         0.000008     -0.000004      0.008476
      4.77608      2.75747     20.65868        -0.000001     -0.000003      0.006935
      4.77608      2.75747      3.37652         0.000005     -0.000005     -0.008391
      4.77608      2.75747     10.24208         0.000000     -0.000002     -0.008519
      4.77608      2.75747     17.25612         0.000004      0.000007      0.002145
     -0.00000      5.51494      3.35520        -0.000005     -0.000001     -0.003980
      0.00000      5.51494     10.25381         0.000002     -0.000014     -0.004635
     -0.00000      5.51494     17.22066        -0.000015     -0.000000      0.004180
      3.67322      0.25070      1.66151         0.005522      0.003115     -0.000970
      3.69562      0.24958      8.57147         0.006834      0.006542      0.006026
      3.70915      0.25053     15.49340         0.006293      0.007797     -0.005542
      1.10507      8.02038      5.11237        -0.005993     -0.006799      0.005008
      1.27805      8.03971     12.03291        -0.000336      0.007307      0.004736
      1.10672      8.02120     18.94300        -0.000255     -0.007404      0.005256
      7.49844      3.05575      1.66151        -0.005557      0.003244     -0.000883
      7.48821      3.07571      8.57147        -0.009207      0.002751      0.005868
      7.48061      3.08696     15.49340        -0.010020      0.001583     -0.005500
     -2.72232      5.21923      5.11238         0.009145     -0.001738      0.004917
     -2.82554      5.35938     12.03291        -0.005558     -0.004069      0.004757
     -2.72386      5.22026     18.94300         0.006704      0.003434      0.005053
      3.15658      4.96596      1.66151        -0.000039     -0.006316     -0.000937
      3.14441      4.94712      8.57147         0.002225     -0.009299      0.005831
      3.13847      4.93493     15.49340         0.003596     -0.009384     -0.005501
      1.61725      3.30520      5.11237        -0.002893      0.008707      0.005009
      1.54749      3.14573     12.03291         0.006342     -0.002795      0.004648
      1.61713      3.30336     18.94300        -0.006299      0.003880      0.005249
     -0.00001     -0.00000      6.34621        -0.000001     -0.000003     -0.000031
      0.00000      0.00000      9.74410        -0.000001      0.000002     -0.004423
     -0.00000     -0.00000     20.13348        -0.000002      0.000002     -0.001847
     -4.77607      8.27241      2.87398        -0.000001     -0.000000      0.001449
     -4.77608      8.27241     16.81064        -0.000003      0.000000     -0.000387
 -----------------------------------------------------------------------------------
    total drift:                                0.000100      0.000089      0.022336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85216058 eV

  energy  without entropy=     -926.85216058  energy(sigma->0) =     -926.85216058
 
 d Force = 0.9941342E-04[ 0.873E-05, 0.190E-03]  d Energy = 0.1060862E-03-0.667E-05
 d Force =-0.1015603E+01[-0.102E+01,-0.101E+01]  d Ewald  =-0.1015601E+01-0.120E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60873.12 KBytes
  max/ min on nodes  :       5699.68       4748.17

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   10.76: real time   10.81


----------------------------------------- Iteration   57(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       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    1.63: real time    1.64

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.2047712E-04  (-0.4346656E-02)
 number of electron     856.0000034 magnetization 
 augmentation part      122.1719064 magnetization 

 Broyden mixing:
  rms(total) = 0.54207E-02    rms(broyden)= 0.53966E-02
  rms(prec ) = 0.54813E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48539.29990812
  -Hartree energ DENC   =    -17784.64183987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23480150
  PAW double counting   =    101212.43272745  -101206.55012405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.95205103
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85214054 eV

  energy without entropy =     -926.85214054  energy(sigma->0) =     -926.85214054


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.10: real time    1.11

 eigenvalue-minimisations  :  4100
 total energy-change (2. order) :-0.9765154E-04  (-0.1124563E-03)
 number of electron     856.0000034 magnetization 
 augmentation part      122.1719752 magnetization 

 Broyden mixing:
  rms(total) = 0.20026E-02    rms(broyden)= 0.19946E-02
  rms(prec ) = 0.21042E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9899
  0.9899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48539.29990812
  -Hartree energ DENC   =    -17784.57810310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23106063
  PAW double counting   =    101206.55791661  -101200.67499847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.01245931
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85223820 eV

  energy without entropy =     -926.85223820  energy(sigma->0) =     -926.85223820


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.21: real time    1.21

 eigenvalue-minimisations  :  4573
 total energy-change (2. order) : 0.1006659E-04  (-0.3348184E-05)
 number of electron     856.0000034 magnetization 
 augmentation part      122.1718879 magnetization 

 Broyden mixing:
  rms(total) = 0.12013E-02    rms(broyden)= 0.12004E-02
  rms(prec ) = 0.12668E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6124
  1.0251  2.1996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48539.29990812
  -Hartree energ DENC   =    -17784.56601489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23081124
  PAW double counting   =    101205.38467399  -101199.50069053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.02535338
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85222813 eV

  energy without entropy =     -926.85222813  energy(sigma->0) =     -926.85222813


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.66: real time    0.67
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.07: real time    1.07

 eigenvalue-minimisations  :  3747
 total energy-change (2. order) : 0.1339358E-05  (-0.2212160E-05)
 number of electron     856.0000034 magnetization 
 augmentation part      122.1717135 magnetization 

 Broyden mixing:
  rms(total) = 0.35310E-03    rms(broyden)= 0.35244E-03
  rms(prec ) = 0.37356E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3845
  2.0552  1.0492  1.0492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48539.29990812
  -Hartree energ DENC   =    -17784.55681929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23083528
  PAW double counting   =    101203.67498958  -101197.78941471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.03616310
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85222679 eV

  energy without entropy =     -926.85222679  energy(sigma->0) =     -926.85222679


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.46: real time    0.46
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.81: real time    0.82

 eigenvalue-minimisations  :  2466
 total energy-change (2. order) : 0.3441965E-06  (-0.1156216E-06)
 number of electron     856.0000034 magnetization 
 augmentation part      122.1717135 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48539.29990812
  -Hartree energ DENC   =    -17784.55369460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.23055541
  PAW double counting   =    101203.47274870  -101197.58700242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.03917898
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85222645 eV

  energy without entropy =     -926.85222645  energy(sigma->0) =     -926.85222645


--------------------------------------------------------------------------------------------------------




 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 -71.2749       2 -71.5749       3 -71.6658       4 -71.3881       5 -71.9121
       6 -71.2954       7 -71.2749       8 -71.5749       9 -71.6658      10 -71.3881
      11 -71.9121      12 -71.2954      13 -71.2749      14 -71.5749      15 -71.6658
      16 -71.3881      17 -71.9120      18 -71.2954      19 -71.3422      20 -71.9376
      21 -71.3734      22 -71.2521      23 -71.6658      24 -71.5145      25 -71.3422
      26 -71.9376      27 -71.3735      28 -71.2521      29 -71.6658      30 -71.5145
      31 -71.3422      32 -71.9376      33 -71.3734      34 -71.2521      35 -71.6658
      36 -71.5145      37 -71.4923      38 -71.8442      39 -71.8206      40 -71.5983
      41 -72.1777      42 -71.5734      43 -71.4923      44 -71.8442      45 -71.8206
      46 -71.5983      47 -72.1777      48 -71.5734      49 -71.4923      50 -71.8442
      51 -71.8206      52 -71.5983      53 -72.1777      54 -71.5734      55 -71.4703
      56 -71.8088      57 -71.7747      58 -71.5659      59 -72.2882      60 -71.5436
      61 -71.4703      62 -71.8088      63 -71.7747      64 -71.5659      65 -72.2882
      66 -71.5437      67 -71.4703      68 -71.8088      69 -71.7746      70 -71.5659
      71 -72.2882      72 -71.5436      73 -70.9464      74 -71.1702      75 -71.0531
      76 -71.4135      77 -71.0225      78 -44.3504      79 -44.6812      80 -44.6061
      81 -44.4578      82 -45.3126      83 -44.4214      84 -44.3504      85 -44.6812
      86 -44.6061      87 -44.4578      88 -45.3126      89 -44.4214      90 -44.3504
      91 -44.6812      92 -44.6060      93 -44.4578      94 -45.3126      95 -44.4214
      96 -44.8912      97 -45.1962      98 -44.6906      99 -44.7476     100 -45.1271
     101 -44.6179     102 -44.7193     103 -45.1992     104 -44.8151     105 -44.6119
     106 -45.1491     107 -44.7708     108 -86.3081     109 -86.6534     110 -86.6208
     111 -86.4095     112 -87.0100     113 -86.3825     114 -86.3081     115 -86.6534
     116 -86.6208     117 -86.4095     118 -87.0100     119 -86.3825     120 -86.3081
     121 -86.6534     122 -86.6208     123 -86.4095     124 -87.0100     125 -86.3825
     126 -35.7893     127 -36.2585     128 -35.7337     129 -35.6746     130 -35.8123
 
 
 
 E-fermi :   2.2605     XC(G=0):  -9.9335     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4445      2.00000
      2     -36.4438      2.00000
      3     -36.4438      2.00000
      4     -36.3171      2.00000
      5     -36.3065      2.00000
      6     -36.2737      2.00000
      7     -36.2413      2.00000
      8     -35.9986      2.00000
      9     -35.9301      2.00000
     10     -35.8888      2.00000
     11     -35.8745      2.00000
     12     -35.8279      2.00000
     13     -35.8096      2.00000
     14     -35.8066      2.00000
     15     -35.8066      2.00000
     16     -35.8021      2.00000
     17     -35.7363      2.00000
     18     -35.7356      2.00000
     19     -35.7321      2.00000
     20     -35.7321      2.00000
     21     -35.7316      2.00000
     22     -35.5833      2.00000
     23     -35.5805      2.00000
     24     -35.5805      2.00000
     25     -35.5482      2.00000
     26     -35.5455      2.00000
     27     -35.5455      2.00000
     28     -35.4765      2.00000
     29     -35.4738      2.00000
     30     -35.4738      2.00000
     31     -18.6718      2.00000
     32     -18.6718      2.00000
     33     -18.6572      2.00000
     34     -18.4141      2.00000
     35     -18.3632      2.00000
     36     -18.3626      2.00000
     37     -18.3626      2.00000
     38     -18.2934      2.00000
     39     -18.2934      2.00000
     40     -18.1387      2.00000
     41     -18.1127      2.00000
     42     -18.0839      2.00000
     43     -18.0839      2.00000
     44     -18.0540      2.00000
     45     -18.0540      2.00000
     46     -18.0066      2.00000
     47     -17.9249      2.00000
     48     -17.9249      2.00000
     49     -17.7999      2.00000
     50     -17.7441      2.00000
     51     -17.7364      2.00000
     52     -17.7364      2.00000
     53     -17.6025      2.00000
     54     -17.5762      2.00000
     55     -17.5370      2.00000
     56     -17.5350      2.00000
     57     -17.5350      2.00000
     58     -17.4851      2.00000
     59     -17.4851      2.00000
     60     -17.4308      2.00000
     61     -17.4308      2.00000
     62     -17.3946      2.00000
     63     -17.3946      2.00000
     64     -17.3401      2.00000
     65     -17.2888      2.00000
     66     -17.2862      2.00000
     67     -17.2862      2.00000
     68     -17.2487      2.00000
     69     -17.2487      2.00000
     70     -17.2445      2.00000
     71     -17.2331      2.00000
     72     -17.1947      2.00000
     73     -17.1517      2.00000
     74     -17.1237      2.00000
     75     -17.1151      2.00000
     76     -17.1151      2.00000
     77     -17.0912      2.00000
     78     -17.0866      2.00000
     79     -17.0866      2.00000
     80     -17.0497      2.00000
     81     -17.0497      2.00000
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    322      -0.2503      2.00000
    323      -0.2373      2.00000
    324      -0.2234      2.00000
    325      -0.2053      2.00000
    326      -0.1929      2.00000
    327      -0.1773      2.00000
    328      -0.1683      2.00000
    329      -0.1648      2.00000
    330      -0.1288      2.00000
    331      -0.1001      2.00000
    332      -0.0608      2.00000
    333      -0.0421      2.00000
    334      -0.0382      2.00000
    335      -0.0317      2.00000
    336      -0.0116      2.00000
    337       0.0149      2.00000
    338       0.0256      2.00000
    339       0.0376      2.00000
    340       0.0719      2.00000
    341       0.1012      2.00000
    342       0.1229      2.00000
    343       0.1551      2.00000
    344       0.1656      2.00000
    345       0.1844      2.00000
    346       0.1950      2.00000
    347       0.2144      2.00000
    348       0.2289      2.00000
    349       0.2695      2.00000
    350       0.2945      2.00000
    351       0.3017      2.00000
    352       0.3402      2.00000
    353       0.3655      2.00000
    354       0.3821      2.00000
    355       0.4104      2.00000
    356       0.4353      2.00000
    357       0.4498      2.00000
    358       0.4828      2.00000
    359       0.5062      2.00000
    360       0.5149      2.00000
    361       0.6057      2.00000
    362       0.6108      2.00000
    363       0.6408      2.00000
    364       0.6619      2.00000
    365       0.6780      2.00000
    366       0.7308      2.00000
    367       0.7740      2.00000
    368       0.8347      2.00000
    369       0.8549      2.00000
    370       0.8751      2.00000
    371       0.8889      2.00000
    372       0.9430      2.00000
    373       0.9535      2.00000
    374       0.9650      2.00000
    375       1.0041      2.00000
    376       1.0410      2.00000
    377       1.0598      2.00000
    378       1.0645      2.00000
    379       1.0806      2.00000
    380       1.1228      2.00000
    381       1.1360      2.00000
    382       1.1495      2.00000
    383       1.1854      2.00000
    384       1.1912      2.00000
    385       1.2066      2.00000
    386       1.2177      2.00000
    387       1.2245      2.00000
    388       1.2340      2.00000
    389       1.2465      2.00000
    390       1.2766      2.00000
    391       1.2838      2.00000
    392       1.2994      2.00000
    393       1.3229      2.00000
    394       1.3437      2.00000
    395       1.3512      2.00000
    396       1.3563      2.00000
    397       1.3708      2.00000
    398       1.3885      2.00000
    399       1.3986      2.00000
    400       1.4183      2.00000
    401       1.4283      2.00000
    402       1.4359      2.00000
    403       1.4581      2.00000
    404       1.4665      2.00000
    405       1.4733      2.00000
    406       1.4900      2.00000
    407       1.5159      2.00000
    408       1.5325      2.00000
    409       1.5531      2.00000
    410       1.5689      2.00000
    411       1.5764      2.00000
    412       1.5825      2.00000
    413       1.6004      2.00000
    414       1.6222      2.00000
    415       1.6495      2.00000
    416       1.6694      2.00000
    417       1.6800      2.00000
    418       1.6989      2.00000
    419       1.7205      2.00000
    420       1.7401      2.00000
    421       1.7569      2.00000
    422       1.7766      2.00000
    423       1.7946      2.00000
    424       1.8373      2.00000
    425       1.8911      2.00000
    426       1.9216      2.00000
    427       1.9517      2.00000
    428       2.0031      2.00000
    429       6.2870      0.00000
    430       7.7113      0.00000
    431       7.8597      0.00000
    432       7.9042      0.00000
    433       7.9174      0.00000
    434       8.0543      0.00000
    435       8.1590      0.00000
    436       8.2421      0.00000
    437       8.2774      0.00000
    438       8.3247      0.00000
    439       8.3895      0.00000
    440       8.4100      0.00000
    441       8.4969      0.00000
    442       8.5072      0.00000
    443       8.5240      0.00000
    444       8.5685      0.00000
    445       8.6149      0.00000
    446       8.6191      0.00000
    447       8.6445      0.00000
    448       8.6542      0.00000
    449       8.6825      0.00000
    450       8.6958      0.00000
    451       8.7362      0.00000
    452       8.7907      0.00000
    453       8.7976      0.00000
    454       8.8201      0.00000
    455       8.8435      0.00000
    456       8.8595      0.00000
    457       8.8760      0.00000
    458       8.8966      0.00000
    459       8.9088      0.00000
    460       8.9299      0.00000
    461       8.9434      0.00000
    462       8.9547      0.00000
    463       8.9894      0.00000
    464       9.0126      0.00000
    465       9.0264      0.00000
    466       9.0431      0.00000
    467       9.0667      0.00000
    468       9.0957      0.00000
    469       9.1114      0.00000
    470       9.1206      0.00000
    471       9.1350      0.00000
    472       9.1522      0.00000
    473       9.1700      0.00000
    474       9.1812      0.00000
    475       9.2030      0.00000
    476       9.2250      0.00000
    477       9.2282      0.00000
    478       9.2371      0.00000
    479       9.2576      0.00000
    480       9.2873      0.00000
    481       9.2942      0.00000
    482       9.3060      0.00000
    483       9.3172      0.00000
    484       9.3293      0.00000
    485       9.3544      0.00000
    486       9.3610      0.00000
    487       9.3724      0.00000
    488       9.3859      0.00000
    489       9.4112      0.00000
    490       9.4182      0.00000
    491       9.4366      0.00000
    492       9.4452      0.00000
    493       9.4713      0.00000
    494       9.4932      0.00000
    495       9.5018      0.00000
    496       9.5138      0.00000
    497       9.5179      0.00000
    498       9.5343      0.00000
    499       9.5379      0.00000
    500       9.5623      0.00000
    501       9.5668      0.00000
    502       9.5773      0.00000
    503       9.5900      0.00000
    504       9.6093      0.00000
    505       9.6208      0.00000
    506       9.6300      0.00000
    507       9.6489      0.00000
    508       9.6569      0.00000
    509       9.6629      0.00000
    510       9.6858      0.00000
    511       9.6883      0.00000
    512       9.7120      0.00000
    513       9.7199      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
 12.340 -15.027   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.027  18.319  -0.030   0.083   0.054   0.037  -0.105  -0.069
  0.023  -0.030  -8.519   0.026   0.020  10.241  -0.035  -0.027
 -0.065   0.083   0.026  -8.597  -0.053  -0.035  10.345   0.071
 -0.043   0.054   0.020  -0.053  -8.549  -0.027   0.071  10.281
 -0.029   0.037  10.241  -0.035  -0.027 -12.159   0.047   0.036
  0.082  -0.105  -0.035  10.345   0.071   0.047 -12.300  -0.095
  0.054  -0.069  -0.027   0.071  10.281   0.036  -0.095 -12.214
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.249   0.164  -0.037   0.109   0.072
  0.522   0.138  -0.082   0.232   0.152  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.043   0.263  -0.036  -0.030
  0.249   0.232  -0.037   2.380   0.112  -0.036   0.379   0.079
  0.164   0.152  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.379   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3119.97980  3119.97980  3119.97980
  Ewald  -16631.73753-16631.74291-15276.27722    -0.00405    -0.00407    -0.00057
  Hartree  5688.55374  5688.54973  6407.44703    -0.00136    -0.00139    -0.00005
  E(xc)   -4017.16470 -4017.16485 -4012.26893    -0.00012    -0.00001    -0.00000
  Local   -2187.05413 -2187.04734 -4201.04439     0.00257     0.00521     0.00071
  n-local -2152.72761 -2152.72698 -2169.28281     0.00116    -0.00014     0.00000
  augment  1156.31826  1156.32037  1158.76091     0.00091     0.00002    -0.00001
  Kinetic 14973.84996 14973.84890 14923.36362    -0.00048     0.00037    -0.00008
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.98221   -49.98328   -49.32199    -0.00136    -0.00001     0.00001
  in kB     -48.87626   -48.87731   -48.23065    -0.00133    -0.00001     0.00001
  external pressure =      -48.66 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
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.450E+01 0.107E+03   -.111E+03 0.498E+01 -.134E+03   0.175E+02 -.948E+01 0.267E+02   -.724E-04 -.466E-04 -.137E-03
   0.980E+02 0.109E+02 0.704E+02   -.117E+03 -.250E+01 -.978E+02   0.186E+02 -.844E+01 0.274E+02   -.167E-03 0.186E-03 -.498E-03
   0.131E+03 0.161E+02 0.129E+03   -.148E+03 -.579E+01 -.155E+03   0.171E+02 -.104E+02 0.256E+02   -.145E-03 0.661E-03 -.652E-03
   -.866E+02 0.277E+01 -.126E+03   0.102E+03 -.138E+02 0.153E+03   -.159E+02 0.110E+02 -.267E+02   -.104E-03 -.686E-04 -.935E-04
   -.153E+03 -.110E+02 -.739E+02   0.172E+03 0.148E+01 0.102E+03   -.182E+02 0.956E+01 -.277E+02   0.181E-03 0.390E-03 -.361E-03
   -.877E+02 -.164E+01 -.899E+02   0.104E+03 -.886E+01 0.117E+03   -.166E+02 0.105E+02 -.276E+02   0.481E-04 0.243E-04 0.499E-03
   -.508E+02 0.790E+02 0.107E+03   0.513E+02 -.988E+02 -.134E+03   -.521E+00 0.199E+02 0.267E+02   0.778E-04 -.386E-04 -.138E-03
   -.585E+02 0.794E+02 0.704E+02   0.605E+02 -.997E+02 -.978E+02   -.199E+01 0.203E+02 0.274E+02   -.762E-04 -.234E-03 -.494E-03
   -.795E+02 0.105E+03 0.129E+03   0.791E+02 -.126E+03 -.155E+03   0.400E+00 0.200E+02 0.256E+02   -.500E-03 -.459E-03 -.655E-03
   0.409E+02 -.764E+02 -.126E+03   -.393E+02 0.957E+02 0.153E+03   -.162E+01 -.193E+02 -.267E+02   0.114E-03 -.614E-04 -.969E-04
   0.863E+02 -.127E+03 -.739E+02   -.871E+02 0.148E+03 0.102E+03   0.805E+00 -.205E+02 -.277E+02   -.422E-03 -.420E-04 -.356E-03
   0.453E+02 -.751E+02 -.899E+02   -.445E+02 0.948E+02 0.117E+03   -.797E+00 -.196E+02 -.276E+02   -.435E-04 0.319E-04 0.501E-03
   -.430E+02 -.835E+02 0.107E+03   0.599E+02 0.938E+02 -.134E+03   -.169E+02 -.104E+02 0.267E+02   -.503E-05 0.863E-04 -.136E-03
   -.395E+02 -.904E+02 0.704E+02   0.561E+02 0.102E+03 -.978E+02   -.166E+02 -.119E+02 0.274E+02   0.237E-03 0.497E-04 -.492E-03
   -.516E+02 -.122E+03 0.129E+03   0.691E+02 0.131E+03 -.155E+03   -.175E+02 -.966E+01 0.256E+02   0.644E-03 -.202E-03 -.654E-03
   0.457E+02 0.736E+02 -.126E+03   -.632E+02 -.818E+02 0.153E+03   0.175E+02 0.824E+01 -.267E+02   -.763E-05 0.128E-03 -.924E-04
   0.672E+02 0.138E+03 -.739E+02   -.845E+02 -.149E+03 0.102E+03   0.174E+02 0.110E+02 -.277E+02   0.239E-03 -.347E-03 -.355E-03
   0.424E+02 0.768E+02 -.899E+02   -.598E+02 -.859E+02 0.117E+03   0.174E+02 0.912E+01 -.276E+02   -.343E-05 -.537E-04 0.497E-03
   -.937E+02 -.559E+01 0.893E+02   0.111E+03 -.363E+01 -.116E+03   -.178E+02 0.922E+01 0.272E+02   0.129E-04 -.210E-03 -.562E-03
   -.147E+03 -.102E+02 0.646E+02   0.165E+03 0.123E+01 -.921E+02   -.185E+02 0.894E+01 0.274E+02   -.173E-03 0.382E-04 0.137E-03
   -.920E+02 -.736E+00 0.129E+03   0.109E+03 -.902E+01 -.156E+03   -.171E+02 0.975E+01 0.264E+02   0.109E-03 -.421E-04 -.283E-03
   0.875E+02 0.460E+00 -.108E+03   -.104E+03 0.102E+02 0.135E+03   0.163E+02 -.107E+02 -.271E+02   0.253E-04 -.950E-04 0.174E-03
   0.116E+03 0.934E+01 -.129E+03   -.132E+03 0.206E+01 0.155E+03   0.160E+02 -.114E+02 -.262E+02   0.128E-03 0.463E-03 0.467E-03
   0.924E+02 0.796E+01 -.679E+02   -.110E+03 0.187E+01 0.959E+02   0.173E+02 -.983E+01 -.280E+02   0.504E-04 0.459E-03 0.570E-03
   0.517E+02 -.783E+02 0.893E+02   -.526E+02 0.984E+02 -.116E+03   0.917E+00 -.200E+02 0.272E+02   0.177E-03 0.110E-03 -.559E-03
   0.823E+02 -.122E+03 0.646E+02   -.838E+02 0.143E+03 -.921E+02   0.152E+01 -.205E+02 0.274E+02   0.571E-04 -.171E-03 0.134E-03
   0.467E+02 -.793E+02 0.129E+03   -.467E+02 0.990E+02 -.156E+03   0.935E-01 -.197E+02 0.264E+02   -.158E-04 0.111E-03 -.283E-03
   -.441E+02 0.755E+02 -.108E+03   0.430E+02 -.950E+02 0.135E+03   0.112E+01 0.195E+02 -.271E+02   0.707E-04 0.712E-04 0.177E-03
   -.660E+02 0.956E+02 -.129E+03   0.641E+02 -.115E+03 0.155E+03   0.189E+01 0.195E+02 -.262E+02   -.461E-03 -.123E-03 0.469E-03
   -.531E+02 0.760E+02 -.679E+02   0.532E+02 -.959E+02 0.959E+02   -.143E+00 0.199E+02 -.280E+02   -.422E-03 -.185E-03 0.567E-03
   0.420E+02 0.839E+02 0.893E+02   -.589E+02 -.947E+02 -.116E+03   0.169E+02 0.108E+02 0.272E+02   -.190E-03 0.964E-04 -.562E-03
   0.647E+02 0.132E+03 0.646E+02   -.817E+02 -.144E+03 -.921E+02   0.170E+02 0.116E+02 0.274E+02   0.115E-03 0.136E-03 0.130E-03
   0.454E+02 0.801E+02 0.129E+03   -.624E+02 -.900E+02 -.156E+03   0.170E+02 0.991E+01 0.264E+02   -.919E-04 -.714E-04 -.281E-03
   -.433E+02 -.760E+02 -.108E+03   0.608E+02 0.848E+02 0.135E+03   -.174E+02 -.878E+01 -.271E+02   -.964E-04 0.254E-04 0.175E-03
   -.498E+02 -.105E+03 -.129E+03   0.677E+02 0.113E+03 0.155E+03   -.178E+02 -.812E+01 -.262E+02   0.333E-03 -.340E-03 0.468E-03
   -.393E+02 -.840E+02 -.679E+02   0.565E+02 0.940E+02 0.959E+02   -.172E+02 -.101E+02 -.280E+02   0.373E-03 -.274E-03 0.568E-03
   -.634E+02 -.241E+02 0.121E+00   0.891E+02 0.432E+02 -.700E-01   -.257E+02 -.192E+02 -.508E-01   0.809E-04 0.289E-03 0.791E-04
   -.665E+02 -.217E+02 -.353E+02   0.923E+02 0.409E+02 0.354E+02   -.258E+02 -.192E+02 -.112E+00   0.155E-03 0.361E-03 -.270E-03
   -.679E+02 -.180E+02 0.365E+02   0.938E+02 0.369E+02 -.365E+02   -.259E+02 -.189E+02 -.213E-02   0.274E-03 0.498E-03 0.206E-03
   0.638E+02 0.235E+02 -.177E+02   -.896E+02 -.425E+02 0.177E+02   0.258E+02 0.190E+02 0.290E-01   -.256E-03 -.210E-03 -.207E-03
   0.542E+02 0.174E+02 -.159E+01   -.780E+02 -.392E+02 0.159E+01   0.238E+02 0.218E+02 0.560E-02   -.216E-03 -.377E-03 0.333E-04
   0.630E+02 0.228E+02 0.180E+02   -.888E+02 -.419E+02 -.177E+02   0.257E+02 0.191E+02 -.240E+00   -.172E-03 -.128E-03 0.198E-03
   0.525E+02 -.429E+02 0.121E+00   -.820E+02 0.556E+02 -.701E-01   0.295E+02 -.127E+02 -.507E-01   -.292E-03 -.742E-04 0.794E-04
   0.520E+02 -.467E+02 -.353E+02   -.816E+02 0.594E+02 0.354E+02   0.295E+02 -.127E+02 -.112E+00   -.391E-03 -.480E-04 -.270E-03
   0.495E+02 -.498E+02 0.365E+02   -.789E+02 0.628E+02 -.365E+02   0.294E+02 -.130E+02 -.224E-02   -.567E-03 -.108E-04 0.205E-03
   -.522E+02 0.435E+02 -.177E+02   0.816E+02 -.564E+02 0.177E+02   -.294E+02 0.128E+02 0.290E-01   0.308E-03 -.117E-03 -.206E-03
   -.421E+02 0.382E+02 -.159E+01   0.729E+02 -.480E+02 0.159E+01   -.308E+02 0.971E+01 0.560E-02   0.436E-03 0.108E-05 0.304E-04
   -.513E+02 0.432E+02 0.180E+02   0.806E+02 -.559E+02 -.177E+02   -.294E+02 0.127E+02 -.240E+00   0.193E-03 -.859E-04 0.201E-03
   0.109E+02 0.669E+02 0.121E+00   -.713E+01 -.988E+02 -.700E-01   -.375E+01 0.319E+02 -.508E-01   0.210E-03 -.216E-03 0.776E-04
   0.144E+02 0.684E+02 -.353E+02   -.107E+02 -.100E+03 0.354E+02   -.373E+01 0.319E+02 -.112E+00   0.240E-03 -.318E-03 -.270E-03
   0.184E+02 0.678E+02 0.365E+02   -.150E+02 -.997E+02 -.365E+02   -.344E+01 0.319E+02 -.218E-02   0.295E-03 -.488E-03 0.207E-03
   -.116E+02 -.670E+02 -.177E+02   0.803E+01 0.988E+02 0.177E+02   0.357E+01 -.318E+02 0.291E-01   -.491E-04 0.325E-03 -.207E-03
   -.121E+02 -.556E+02 -.159E+01   0.506E+01 0.871E+02 0.159E+01   0.699E+01 -.315E+02 0.571E-02   -.209E-03 0.369E-03 0.325E-04
   -.118E+02 -.660E+02 0.180E+02   0.811E+01 0.978E+02 -.177E+02   0.365E+01 -.318E+02 -.240E+00   -.217E-04 0.212E-03 0.200E-03
   -.860E+02 0.135E+02 0.268E+01   0.114E+03 0.131E+01 -.337E+01   -.285E+02 -.148E+02 0.682E+00   0.102E-03 -.178E-03 0.608E-04
   -.882E+02 0.176E+02 -.239E+02   0.117E+03 -.262E+01 0.221E+02   -.285E+02 -.150E+02 0.179E+01   0.405E-03 0.345E-03 -.332E-03
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 -----------------------------------------------------------------------------------------------
   -.137E-03 0.195E-03 -.123E+03   -.624E-14 0.838E-12 -.483E-12   0.141E-03 -.158E-03 0.123E+03   0.229E-04 -.156E-04 0.276E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84146      0.68386      0.42223         0.001065     -0.002476     -0.001003
      2.82226      0.64974      7.35663         0.002173     -0.000646      0.005795
      2.91965      0.71579     14.23272        -0.005069      0.002129     -0.002741
      1.86211      7.53224      6.38050         0.001660     -0.001877      0.002169
      2.10913      7.60183     13.26721         0.004081     -0.001071     -0.001166
      1.88430      7.55139     20.19928         0.000756      0.001531      0.001162
      7.53920      2.11884      0.42224         0.001611      0.002170     -0.000994
      7.57833      2.11927      7.35664        -0.000516      0.002186      0.005791
      7.47243      2.17060     14.23272         0.000685     -0.005449     -0.002746
     -2.67809      6.11892      6.38050         0.000801      0.002367      0.002158
     -2.86187      6.29806     13.26721        -0.001087      0.004061     -0.001183
     -2.70578      6.12857     20.19928        -0.001704     -0.000131      0.001121
      3.94759      5.46971      0.42224        -0.002673      0.000321     -0.001001
      3.92765      5.50341      7.35664        -0.001638     -0.001538      0.005786
      3.93615      5.38602     14.23272         0.004377      0.003327     -0.002744
      0.81598      2.89365      6.38050        -0.002458     -0.000500      0.002158
      0.75274      2.64493     13.26720        -0.002967     -0.002973     -0.001200
      0.82148      2.86485     20.19927         0.000928     -0.001422      0.001160
      1.94691      7.59538      3.88051        -0.001703     -0.000121      0.003021
      2.13052      7.62304     10.80343        -0.005629     -0.006261     -0.000697
      1.92864      7.58016     17.69739         0.000223     -0.001785     -0.002058
      2.90451      0.72687      2.92372         0.002094     -0.003260     -0.000137
      2.97809      0.75274      9.85852        -0.000517      0.002045      0.004058
      2.90650      0.69542     16.73802         0.005301      0.000551     -0.006812
     -2.77519      6.16080      3.88052         0.000957     -0.001403      0.002995
     -2.89092      6.30597     10.80343         0.008253     -0.001768     -0.000675
     -2.75286      6.15259     17.69739         0.001440      0.001099     -0.002091
      7.47041      2.15195      2.92372         0.001783      0.003437     -0.000110
      7.41121      2.20273      9.85852        -0.001496     -0.001453      0.004026
      7.49666      2.16939     16.73801        -0.003128      0.004309     -0.006811
      0.82826      2.78863      3.88052         0.000755      0.001542      0.003035
      0.76041      2.61582     10.80343        -0.002612      0.008039     -0.000709
      0.82421      2.81208     17.69739        -0.001673      0.000695     -0.002060
      3.95330      5.39360      2.92372        -0.003881     -0.000187     -0.000130
      3.93893      5.31693      9.85852         0.002011     -0.000571      0.004013
      3.92508      5.40759     16.73802        -0.002171     -0.004866     -0.006808
     -0.84729      4.02845      1.67019         0.000026     -0.002079     -0.000037
     -0.85858      4.04867      8.61418         0.000311     -0.001971      0.002152
     -0.86194      4.05428     15.46330        -0.000682     -0.003946      0.001439
      5.61809      4.25246      5.13358         0.002139      0.000203      0.000948
      5.58293      4.30770     12.03854        -0.006356     -0.003959      0.000402
      5.61905      4.25007     18.94436         0.004370      0.000990      0.000183
      1.71098      5.52440      1.67018         0.001769      0.001079     -0.000029
      1.69912      5.50453      8.61418         0.001535      0.001264      0.002142
      1.69595      5.49882     15.46330         0.003738      0.001393      0.001444
      3.06038      2.73919      5.13357        -0.001192      0.001716      0.000945
      3.03011      2.68111     12.03854         0.006623     -0.003521      0.000395
      3.06196      2.74121     18.94435        -0.003013      0.003290      0.000193
     -0.86370      6.99196      1.67019        -0.001814      0.000991     -0.000043
     -0.84054      6.99162      8.61418        -0.001845      0.000705      0.002149
     -0.83401      6.99173     15.46330        -0.003074      0.002534      0.001445
      5.64977      1.28077      5.13357        -0.000891     -0.001884      0.000947
      5.71520      1.28360     12.03854        -0.000264      0.007569      0.000415
      5.64723      1.28113     18.94436        -0.001329     -0.004254      0.000198
      5.02710      1.03028      1.62909         0.001230      0.001406      0.000309
      5.04714      1.02986      8.50319         0.002000     -0.002147     -0.003518
      5.06225      1.02925     15.48604         0.003338     -0.003428      0.000475
     -0.25057      7.24548      5.07544        -0.000979     -0.001567      0.002453
     -0.06460      7.22282     12.02117         0.002519     -0.002188      0.003393
     -0.24768      7.24306     18.91430        -0.000815     -0.000451      0.001201
      6.14635      3.83845      1.62908        -0.001840      0.000380      0.000306
      6.13670      3.85602      8.50318         0.000814      0.002836     -0.003524
      6.12966      3.86941     15.48605         0.001283      0.004621      0.000467
     -1.37341      4.43267      5.07544         0.001856     -0.000095      0.002453
     -1.44676      4.60506     12.02118         0.000746      0.003219      0.003388
     -1.37276      4.43638     18.91430         0.000816     -0.000504      0.001142
      3.15479      3.40367      1.62908         0.000603     -0.001767      0.000324
      3.14440      3.38653      8.50318        -0.002860     -0.000701     -0.003536
      3.13631      3.37374     15.48604        -0.004640     -0.001175      0.000472
      1.62397      4.86667      5.07544        -0.000867      0.001662      0.002450
      1.51137      4.71695     12.02118        -0.003166     -0.000996      0.003377
      1.62043      4.86538     18.91430         0.000045      0.000909      0.001160
      0.00000     -0.00000      1.89558         0.000001     -0.000003      0.000851
     -4.77608      8.27241     15.83105        -0.000000     -0.000002      0.001037
     -0.00000     -0.00000      5.36817        -0.000002      0.000001      0.002095
      0.00000     -0.00000      8.76923        -0.000006      0.000003      0.003065
     -0.00000      0.00000     19.15427        -0.000000      0.000002     -0.001231
      1.19669      2.07032      1.65110        -0.001404     -0.001535     -0.000762
      1.19213      2.05747      8.50761        -0.000012      0.001548     -0.001925
      1.19414      2.02319     15.53287        -0.001257     -0.000005     -0.003109
      3.58149      6.20205      5.08704         0.000937     -0.002273     -0.003750
      3.48275      5.90459     12.03748        -0.002002     -0.002830      0.001681
      3.57575      6.19705     18.95217         0.000723     -0.001044      0.003302
      7.16087      0.00120      1.65110         0.002030     -0.000448     -0.000773
      7.17428      0.00367      8.50761        -0.001330     -0.000786     -0.001927
      7.20296      0.02256     15.53288         0.000637     -0.001086     -0.003101
      2.39027      0.00063      5.08704         0.001501      0.001942     -0.003747
      2.69726      0.06385     12.03748         0.003461     -0.000326      0.001683
      2.39747     -0.00183     18.95217         0.000542      0.001150      0.003304
     -3.58148      6.20089      1.65110        -0.000619      0.001981     -0.000777
     -3.59032      6.21127      8.50761         0.001355     -0.000759     -0.001923
     -3.62101      6.22666     15.53288         0.000623      0.001101     -0.003114
     -1.19569      2.06972      5.08704        -0.002432      0.000330     -0.003754
     -1.40393      2.30397     12.03748        -0.001441      0.003158      0.001682
     -1.19715      2.07719     18.95217        -0.001272     -0.000116      0.003302
     -0.00000      5.51494      6.81572        -0.000002      0.000006     -0.002957
      0.00000      5.51494     13.80713        -0.000004      0.000005      0.008059
     -0.00000      5.51494     20.67942        -0.000005      0.000005      0.006068
      4.77608      2.75746      6.78337         0.000003      0.000004     -0.005507
      4.77608      2.75747     13.79839        -0.000003      0.000003      0.006649
      4.77608      2.75747     20.65859         0.000001      0.000001      0.005430
      4.77608      2.75747      3.37648        -0.000001     -0.000001     -0.006887
      4.77608      2.75747     10.24183        -0.000002      0.000012     -0.006695
      4.77608      2.75747     17.25606        -0.000001      0.000005      0.005071
     -0.00000      5.51494      3.35516         0.000002      0.000004     -0.004924
      0.00000      5.51494     10.25398        -0.000002      0.000010     -0.004748
     -0.00000      5.51494     17.22076         0.000002      0.000002      0.002889
      3.67330      0.25076      1.66144        -0.002806      0.000563      0.000647
      3.69587      0.24974      8.57141        -0.002612     -0.003963      0.005507
      3.70943      0.25075     15.49347        -0.002692     -0.003521     -0.005407
      1.10499      8.02033      5.11242         0.004746      0.002608     -0.000596
      1.27798      8.03978     12.03302        -0.000863      0.003596     -0.002482
      1.10673      8.02115     18.94309         0.001965      0.000856     -0.005647
      7.49834      3.05579      1.66144         0.000937     -0.002720      0.000611
      7.48794      3.07585      8.57140         0.004745     -0.000285      0.005546
      7.48028      3.08709     15.49347         0.004452     -0.000568     -0.005392
     -2.72223      5.21919      5.11242        -0.004729      0.002789     -0.000559
     -2.82556      5.35928     12.03302        -0.002883     -0.002523     -0.002463
     -2.72381      5.22030     18.94309        -0.001787      0.001285     -0.005544
      3.15659      4.96586      1.66144         0.001888      0.002134      0.000612
      3.14443      4.94683      8.57140        -0.002120      0.004239      0.005590
      3.13852      4.93457     15.49347        -0.001714      0.004099     -0.005406
      1.61724      3.30530      5.11242        -0.000112     -0.005463     -0.000598
      1.54758      3.14576     12.03302         0.003631     -0.001257     -0.002399
      1.61707      3.30338     18.94309        -0.000226     -0.002114     -0.005652
     -0.00001     -0.00000      6.34610         0.000001     -0.000002     -0.003992
      0.00000      0.00000      9.74461        -0.000001      0.000001      0.004327
     -0.00000     -0.00000     20.13325        -0.000001      0.000000     -0.000577
     -4.77607      8.27241      2.87395        -0.000000      0.000001     -0.002334
     -4.77608      8.27241     16.81088        -0.000003      0.000002     -0.001001
 -----------------------------------------------------------------------------------
    total drift:                                0.000027      0.000021      0.022248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85222645 eV

  energy  without entropy=     -926.85222645  energy(sigma->0) =     -926.85222645
 
 d Force = 0.6490288E-04[ 0.284E-04, 0.101E-03]  d Energy = 0.6586604E-04-0.963E-06
 d Force =-0.6510573E-01[-0.653E-01,-0.650E-01]  d Ewald  =-0.6510572E-01-0.983E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000066  1 .order   -0.000065   -0.000101   -0.000028
  (g-gl).g = 0.888E-04      g.g   = 0.105E-03  gl.gl    = 0.154E-03
 g(Force)  = 0.105E-03   g(Stress)= 0.000E+00 ortho     = 0.432E-05
 gamma     =   0.57695
 trial     =   0.94359
 opt step  =   1.31150  (harmonic =   1.31150) maximal distance =0.00097501
 next E    =  -926.852231   (d E  =  -0.00007)


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    7.87: real time    7.91
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    75272. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24491. kBytes
   fftplans  :       3776. kBytes
   grid      :       7346. kBytes
   one-center:        171. kBytes
   wavefun   :       9488. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      698.608
                            User time (sec):      691.351
                          System time (sec):        7.256
                         Elapsed time (sec):      701.925
  
                   Maximum memory used (kb):      107488.
                   Average memory used (kb):           0.
  
                          Minor page faults:        65876
                          Major page faults:            0
                 Voluntary context switches:         8894
