 vasp.5.3.5 31Mar14 (build Feb 15 2017 00:18:04) complex                        
  
 executed on             LinuxIFC date 2017.08.12  15:07:15
 running on  432 total cores
 distrk:  each k-point on  216 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,   18 groups


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


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

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

 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Ca_sv 06Sep2000               
   VRHFIN =Ca: 3s3p4s                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1006.0909 eV,   73.9456 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ca_sv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   40.078; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  266.622; ENMIN  =  199.967 eV                                      
   RCLOC  =    1.808    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  420.852                                                            
   RMAX   =    2.359    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.392    radius for radial grids                                 
   RDEPT  =    1.987    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    7 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -3949.1705   2.0000                                         
     2  0  0.50      -414.3434   2.0000                                         
     2  1  1.50      -334.7047   6.0000                                         
     3  0  0.50       -47.0896   2.0000                                         
     4  0  0.50        -3.7663   2.0000                                         
     3  1  1.50       -28.0061   6.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -47.0896403     23  2.300                                             
     0     -3.7663320     23  2.300                                             
     1    -28.0060855     23  2.300                                             
     1      6.8029130     23  2.300                                             
     2     -4.0817478     23  2.300                                             
     2      0.4464412     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE P 06Sep2000                   
   VRHFIN =P : s2p3                                                             
   LEXCH  = PE                                                                  
   EATOM  =   176.0430 eV,   12.9388 Ry                                         
                                                                                
   TITEL  = PAW_PBE P 06Sep2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   30.974; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.330; RWIGS  =    1.233    wigner-seitz radius (au A)           
   ENMAX  =  255.040; ENMIN  =  191.280 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  342.924                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.935    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.931    radius for radial grids                                 
   RDEPT  =    1.794    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2084.0982   2.0000                                         
     2  0  0.50      -173.9859   2.0000                                         
     2  1  1.50      -124.4865   6.0000                                         
     3  0  0.50       -13.9692   2.0000                                         
     3  1  0.50        -5.5067   3.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.9691527     23  1.900                                             
     0    -11.7794650     23  1.900                                             
     1     -5.5066937     23  1.900                                             
     1     -0.2556953     23  1.900                                             
     2     -5.4423304     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

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

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

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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.339  0.083  0.021- 109 1.55  90 2.39  79 2.49
   2  0.339  0.083  0.354- 110 1.56  88 2.35  80 2.50
   3  0.352  0.089  0.686- 111 1.55  89 2.42  81 2.50
   4  0.656  0.914  0.308- 112 1.55  86 2.41  82 2.50
   5  0.650  0.916  0.641- 113 1.55  87 2.34  83 2.52
   6  0.646  0.910  0.975- 114 1.55  85 2.36  84 2.55
   7  0.917  0.257  0.021- 115 1.55  96 2.39  85 2.49
   8  0.917  0.256  0.354- 116 1.56  94 2.35  86 2.50
   9  0.911  0.263  0.686- 117 1.55  95 2.42  87 2.50
  10  0.086  0.741  0.308- 118 1.55  92 2.41  88 2.50
  11  0.084  0.734  0.641- 119 1.55  93 2.34  89 2.52
  12  0.090  0.736  0.975- 120 1.55  91 2.36  90 2.55
  13  0.743  0.661  0.021- 121 1.55  84 2.39  91 2.49
  14  0.744  0.661  0.354- 122 1.56  82 2.35  92 2.50
  15  0.737  0.648  0.686- 123 1.55  83 2.42  93 2.50
  16  0.259  0.344  0.308- 124 1.55  80 2.41  94 2.50
  17  0.266  0.350  0.641- 125 1.55  81 2.34  95 2.52
  18  0.264  0.354  0.975- 126 1.55  79 2.36  96 2.55
  19  0.660  0.917  0.187- 112 1.55  85 2.37  82 2.49
  20  0.649  0.916  0.520- 113 1.55  86 2.33  83 2.51
  21  0.668  0.921  0.855- 114 1.55  87 2.43  84 2.44
  22  0.345  0.086  0.141- 109 1.55  88 2.37  79 2.52
  23  0.347  0.087  0.474- 110 1.55  89 2.41  80 2.48
  24  0.334  0.081  0.806- 111 1.56  90 2.35  81 2.47
  25  0.083  0.744  0.187- 118 1.55  91 2.37  88 2.49
  26  0.084  0.734  0.520- 119 1.55  92 2.33  89 2.51
  27  0.079  0.747  0.855- 120 1.55  93 2.43  90 2.44
  28  0.914  0.259  0.141- 115 1.55  94 2.37  85 2.52
  29  0.913  0.260  0.474- 116 1.55  95 2.41  86 2.48
  30  0.919  0.254  0.806- 117 1.56  96 2.35  87 2.47
  31  0.256  0.340  0.187- 124 1.55  79 2.37  94 2.49
  32  0.266  0.351  0.520- 125 1.55  80 2.33  95 2.51
  33  0.253  0.332  0.855- 126 1.55  81 2.43  96 2.44
  34  0.741  0.655  0.141- 121 1.55  82 2.37  91 2.52
  35  0.740  0.653  0.474- 122 1.55  83 2.41  92 2.48
  36  0.746  0.666  0.806- 123 1.56  84 2.35  93 2.47
  37  0.154  0.487  0.081- 115 1.55 106 2.42  99 2.46
  38  0.154  0.487  0.413- 116 1.55  97 2.41 107 2.45
  39  0.155  0.486  0.747- 117 1.55 108 2.39  98 2.45
  40  0.846  0.513  0.247- 118 1.55 103 2.42 100 2.44
  41  0.846  0.506  0.580- 119 1.54 104 2.39 101 2.40
  42  0.845  0.513  0.915- 120 1.55 102 2.40 105 2.44
  43  0.513  0.667  0.081- 121 1.55 106 2.42  99 2.46
  44  0.513  0.668  0.413- 122 1.55  97 2.41 107 2.45
  45  0.514  0.669  0.747- 123 1.55 108 2.39  98 2.45
  46  0.487  0.332  0.247- 124 1.55 103 2.42 100 2.44
  47  0.494  0.340  0.580- 125 1.54 104 2.39 101 2.40
  48  0.487  0.332  0.915- 126 1.55 102 2.40 105 2.44
  49  0.333  0.846  0.081- 109 1.55 106 2.42  99 2.46
  50  0.332  0.846  0.413- 110 1.55  97 2.41 107 2.45
  51  0.331  0.845  0.747- 111 1.55 108 2.39  98 2.45
  52  0.668  0.154  0.247- 112 1.55 103 2.42 100 2.44
  53  0.660  0.154  0.580- 113 1.54 104 2.39 101 2.40
  54  0.668  0.155  0.915- 114 1.55 102 2.40 105 2.44
  55  0.588  0.125  0.080- 109 1.56  85 2.37 102 2.45 103 2.47
  56  0.588  0.125  0.412- 110 1.56  86 2.39 100 2.42 104 2.50
  57  0.588  0.123  0.751- 111 1.56  87 2.41 105 2.42 101 2.53
  58  0.413  0.875  0.246- 112 1.56  88 2.38 106 2.45  97 2.49
  59  0.405  0.874  0.580- 113 1.56  98 2.44 107 2.44  89 2.46
  60  0.412  0.876  0.910- 114 1.56  90 2.40 108 2.45  99 2.50
  61  0.875  0.462  0.080- 115 1.56  91 2.37 102 2.45 103 2.47
  62  0.875  0.464  0.412- 116 1.56  92 2.39 100 2.42 104 2.50
  63  0.877  0.465  0.751- 117 1.56  93 2.41 105 2.42 101 2.53
  64  0.125  0.537  0.246- 118 1.56  94 2.38 106 2.45  97 2.49
  65  0.126  0.531  0.580- 119 1.56  98 2.44 107 2.44  95 2.46
  66  0.124  0.536  0.910- 120 1.56  96 2.40 108 2.45  99 2.50
  67  0.538  0.412  0.080- 121 1.56  79 2.37 102 2.45 103 2.47
  68  0.536  0.412  0.412- 122 1.56  80 2.39 100 2.42 104 2.50
  69  0.535  0.412  0.751- 123 1.56  81 2.41 105 2.42 101 2.53
  70  0.463  0.587  0.246- 124 1.56  82 2.38 106 2.45  97 2.49
  71  0.469  0.595  0.580- 125 1.56  98 2.44 107 2.44  83 2.46
  72  0.464  0.588  0.910- 126 1.56  84 2.40 108 2.45  99 2.50
  73  0.000  0.000  0.091- 130 0.98  91 2.41  85 2.41  79 2.41
  74  0.000  1.000  0.430- 131 1.00  92 2.39  80 2.39  86 2.39
  75  1.000  1.000  0.725- 128 1.00  81 2.38  93 2.38  87 2.38
  76  0.000  0.000  0.258- 127 0.98  94 2.41  88 2.41  82 2.41
  77  0.000  1.000  0.580-  89 2.23  95 2.23  83 2.23
  78  0.000  0.000  0.932- 129 0.98  90 2.40  96 2.40  84 2.40
  79  0.251  0.252  0.080-  18 2.36  31 2.37  67 2.37  73 2.41   1 2.49  22 2.52
  80  0.249  0.248  0.416-  32 2.33  68 2.39  74 2.39  16 2.41  23 2.48   2 2.50 110 3.07
  81  0.246  0.245  0.745-  17 2.34  75 2.38  69 2.41  33 2.43  24 2.47   3 2.50 111 3.06
  82  0.749  0.749  0.248-  14 2.35  34 2.37  70 2.38  76 2.41  19 2.49   4 2.50 112 3.07
  83  0.764  0.768  0.580-  77 2.23  35 2.41  15 2.42  71 2.46  20 2.51   5 2.52
  84  0.753  0.753  0.912-  36 2.35  13 2.39  72 2.40  78 2.40  21 2.44   6 2.55
  85  0.748  1.000  0.080-   6 2.36  19 2.37  55 2.37  73 2.41   7 2.49  28 2.52
  86  0.752  0.001  0.416-  20 2.33  56 2.39  74 2.39   4 2.41  29 2.48   8 2.50 116 3.07
  87  0.755  0.001  0.745-   5 2.34  75 2.38  57 2.41  21 2.43  30 2.47   9 2.50 117 3.06
  88  0.251  1.000  0.248-   2 2.35  22 2.37  58 2.38  76 2.41  25 2.49  10 2.50 118 3.07
  89  0.232  0.996  0.580-  77 2.23  23 2.41   3 2.42  59 2.46  26 2.51  11 2.52
  90  0.247  1.000  0.912-  24 2.35   1 2.39  60 2.40  78 2.40  27 2.44  12 2.55
  91  0.000  0.749  0.080-  12 2.36  25 2.37  61 2.37  73 2.41  13 2.49  34 2.52
  92  0.999  0.751  0.416-  26 2.33  62 2.39  74 2.39  10 2.41  35 2.48  14 2.50 122 3.07
  93  0.999  0.754  0.745-  11 2.34  75 2.38  63 2.41  27 2.43  36 2.47  15 2.50 123 3.06
  94  0.000  0.251  0.248-   8 2.35  28 2.37  64 2.38  76 2.41  31 2.49  16 2.50 124 3.07
  95  0.004  0.236  0.580-  77 2.23  29 2.41   9 2.42  65 2.46  32 2.51  17 2.52
  96  0.000  0.247  0.912-  30 2.35   7 2.39  66 2.40  78 2.40  33 2.44  18 2.55
  97  0.333  0.667  0.332-  44 2.41  50 2.41  38 2.41  58 2.49  70 2.49  64 2.49
  98  0.333  0.667  0.663-  71 2.44  59 2.44  65 2.44  51 2.45  39 2.45  45 2.45
  99  0.333  0.667  0.996-  37 2.46  43 2.46  49 2.46  60 2.50  66 2.50  72 2.50
 100  0.667  0.333  0.331-  68 2.42  56 2.42  62 2.42  52 2.44  46 2.44  40 2.44
 101  0.667  0.333  0.663-  47 2.40  53 2.40  41 2.40  63 2.53  57 2.53  69 2.53
 102  0.667  0.333  0.996-  54 2.40  42 2.40  48 2.40  55 2.45  67 2.45  61 2.45
 103  0.667  0.333  0.165-  52 2.42  46 2.42  40 2.42  67 2.47  61 2.47  55 2.47
 104  0.667  0.333  0.498-  53 2.39  41 2.39  47 2.39  68 2.50  56 2.50  62 2.50
 105  0.667  0.333  0.831-  57 2.42  63 2.42  69 2.42  54 2.44  48 2.44  42 2.44
 106  0.333  0.667  0.163-  49 2.42  43 2.42  37 2.42  58 2.45  70 2.45  64 2.45
 107  0.333  0.667  0.498-  71 2.44  65 2.44  59 2.44  50 2.45  38 2.45  44 2.45
 108  0.333  0.667  0.827-  51 2.39  45 2.39  39 2.39  66 2.45  60 2.45  72 2.45
 109  0.399  0.030  0.081-  49 1.55  22 1.55   1 1.55  55 1.56
 110  0.400  0.030  0.414-  23 1.55  50 1.55   2 1.56  56 1.56  80 3.07
 111  0.400  0.030  0.747-   3 1.55  51 1.55  24 1.56  57 1.56  81 3.06
 112  0.601  0.970  0.247-   4 1.55  52 1.55  19 1.55  58 1.56  82 3.07
 113  0.593  0.969  0.580-  53 1.54   5 1.55  20 1.55  59 1.56
 114  0.601  0.970  0.914-  21 1.55  54 1.55   6 1.55  60 1.56
 115  0.970  0.369  0.081-  37 1.55  28 1.55   7 1.55  61 1.56
 116  0.970  0.369  0.414-  29 1.55  38 1.55   8 1.56  62 1.56  86 3.07
 117  0.970  0.369  0.747-   9 1.55  39 1.55  30 1.56  63 1.56  87 3.06
 118  0.030  0.632  0.247-  10 1.55  40 1.55  25 1.55  64 1.56  88 3.07
 119  0.031  0.623  0.580-  41 1.54  11 1.55  26 1.55  65 1.56
 120  0.030  0.631  0.914-  27 1.55  42 1.55  12 1.55  66 1.56
 121  0.631  0.601  0.081-  43 1.55  34 1.55  13 1.55  67 1.56
 122  0.631  0.600  0.414-  35 1.55  44 1.55  14 1.56  68 1.56  92 3.07
 123  0.631  0.600  0.747-  15 1.55  45 1.55  36 1.56  69 1.56  93 3.06
 124  0.368  0.399  0.247-  16 1.55  46 1.55  31 1.55  70 1.56  94 3.07
 125  0.377  0.407  0.580-  47 1.54  17 1.55  32 1.55  71 1.56
 126  0.369  0.399  0.914-  33 1.55  48 1.55  18 1.55  72 1.56
 127  0.000  0.000  0.305-  76 0.98
 128  1.000  1.000  0.677-  75 1.00
 129  0.000  0.000  0.979-  78 0.98
 130  0.000  1.000  0.138-  73 0.98
 131  0.000  0.000  0.478-  74 1.00
 

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

 
 
 KPOINTS: Automatic mesh                          

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


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    522
   number of dos      NEDOS =   1000   number of ions     NIONS =    131
   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 =              78  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 =  O    Ca   P    H                        

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

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  15.58 15.58 33.81*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  4; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025  -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =    500    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    500    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =     20    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.2000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =   0.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.79E+15 period in steps = 40.00 mass=   0.801E-36a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  16.00 40.08 30.97  1.00
  Ionic Valenz
   ZVAL   =   6.00 10.00  5.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     864.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.51        84.40
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.322625  2.499399 23.801171  1.749337
  Thomas-Fermi vector in A             =   2.452292
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      T    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 quasi-Newton-method for relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           90
 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) 
   0.33904714  0.08253711  0.02069274
   0.33938344  0.08313796  0.35378884
   0.35218328  0.08927922  0.68587584
   0.65587030  0.91440225  0.30775415
   0.64971872  0.91608780  0.64096897
   0.64633149  0.90990781  0.97543065
   0.91746241  0.25650990  0.02069244
   0.91686250  0.25624532  0.35378886
   0.91071808  0.26290379  0.68587596
   0.08559944  0.74146840  0.30775404
   0.08391506  0.73362814  0.64096954
   0.09009275  0.73642226  0.97543087
   0.74349040  0.66095293  0.02069232
   0.74375510  0.66061780  0.35378892
   0.73709555  0.64781519  0.68587568
   0.25853209  0.34413020  0.30775393
   0.26636962  0.35028463  0.64096953
   0.26357763  0.35367155  0.97543106
   0.66034730  0.91674798  0.18722262
   0.64934005  0.91559201  0.51980426
   0.66842646  0.92142517  0.85523347
   0.34514072  0.08622008  0.14118819
   0.34662465  0.08657539  0.47428831
   0.33447713  0.08083615  0.80616600
   0.08325358  0.74359908  0.18722252
   0.08440970  0.73374955  0.51980448
   0.07857327  0.74700288  0.85523378
   0.91377962  0.25891866  0.14118793
   0.91342546  0.26004859  0.47428807
   0.91915999  0.25363993  0.80616608
   0.25640192  0.33965420  0.18722239
   0.26625085  0.35065893  0.51980459
   0.25299696  0.33157109  0.85523388
   0.74108149  0.65486104  0.14118781
   0.73995100  0.65337661  0.47428803
   0.74635953  0.66552464  0.80616561
   0.15433722  0.48742005  0.08087168
   0.15435737  0.48682429  0.41346822
   0.15497541  0.48563248  0.74691357
   0.84555867  0.51309836  0.24717615
   0.84623360  0.50649300  0.58032861
   0.84503943  0.51334157  0.91499925
   0.51257989  0.66691676  0.08087156
   0.51317524  0.66753220  0.41346823
   0.51436684  0.66934617  0.74691238
   0.48690281  0.33246069  0.24717614
   0.49350932  0.33974481  0.58032924
   0.48665678  0.33169615  0.91499961
   0.33308417  0.84566264  0.08087155
   0.33246830  0.84564301  0.41346832
   0.33065556  0.84502147  0.74691297
   0.66753976  0.15444211  0.24717617
   0.66025627  0.15376613  0.58032893
   0.66830002  0.15495935  0.91499933
   0.58769384  0.12520104  0.07969768
   0.58818047  0.12467092  0.41190826
   0.58789921  0.12317324  0.75113637
   0.41257875  0.87514409  0.24623745
   0.40478161  0.87370805  0.58033953
   0.41231267  0.87635461  0.90982621
   0.87479931  0.46249231  0.07969807
   0.87532952  0.46350986  0.41190838
   0.87682467  0.46472656  0.75113660
   0.12485590  0.53743368  0.24623757
   0.12628989  0.53107093  0.58033822
   0.12364367  0.53595745  0.90982527
   0.53750857  0.41230691  0.07969789
   0.53649072  0.41181934  0.41190807
   0.53527216  0.41210121  0.75113688
   0.46256640  0.58742192  0.24623767
   0.46892551  0.59521941  0.58033900
   0.46404351  0.58768605  0.90982534
   0.00000064  0.00000005  0.09111181
   0.00000050  0.99999996  0.42974683
   0.99999931  0.99999961  0.72523499
   0.00000089  0.00000022  0.25824876
   0.00000031  0.99999922  0.57967721
   0.00000099  0.00000104  0.93200055
   0.25141926  0.25178002  0.08004143
   0.24883097  0.24829720  0.41609199
   0.24590770  0.24482383  0.74473476
   0.74891825  0.74903532  0.24780457
   0.76443791  0.76795279  0.58034085
   0.75254994  0.75283335  0.91249682
   0.74822055  0.99963817  0.08004135
   0.75170338  0.00053371  0.41609213
   0.75517363  0.00108243  0.74473477
   0.25096558  0.99988267  0.24780464
   0.23204728  0.99648513  0.58034087
   0.24716798  0.99971697  0.91249723
   0.00036191  0.74858186  0.08004128
   0.99946645  0.75116937  0.41609202
   0.99891567  0.75409082  0.74473470
   0.00011780  0.25108198  0.24780461
   0.00351309  0.23555993  0.58034108
   0.00028270  0.24745103  0.91249698
   0.33333380  0.66666700  0.33204282
   0.33332970  0.66666459  0.66266715
   0.33333237  0.66666489  0.99586063
   0.66666706  0.33333313  0.33073504
   0.66666665  0.33333439  0.66305818
   0.66666699  0.33333304  0.99642422
   0.66666664  0.33333301  0.16455950
   0.66666627  0.33333328  0.49843062
   0.66666460  0.33333182  0.83111536
   0.33333368  0.66666667  0.16336797
   0.33333321  0.66666711  0.49770162
   0.33333370  0.66666671  0.82718321
   0.39898974  0.03023539  0.08061405
   0.39964479  0.03045029  0.41379999
   0.39960406  0.03025945  0.74710150
   0.60125512  0.96971851  0.24737753
   0.59285229  0.96939371  0.58038127
   0.60071440  0.96996470  0.91360080
   0.96976444  0.36875329  0.08061408
   0.96955020  0.36919429  0.41380000
   0.96973716  0.36934356  0.74710174
   0.03028243  0.63153643  0.24737747
   0.03060662  0.62345822  0.58038099
   0.03003422  0.63074977  0.91360060
   0.63124702  0.60101107  0.08061389
   0.63080566  0.60035582  0.41379991
   0.63065544  0.60039649  0.74710136
   0.36846409  0.39874560  0.24737749
   0.37654094  0.40714874  0.58038131
   0.36925018  0.39928451  0.91360079
   0.00000041  0.00000017  0.30548367
   0.99999940  0.99999919  0.67689962
   0.00000056  0.00000070  0.97917054
   0.00000037  1.00000000  0.13831970
   0.00000052  0.00000002  0.47796178
 
 position of ions in cartesian coordinates  (Angst):
   2.84442761  0.68278086  0.42905458
   2.84477031  0.68775128  7.33565255
   2.93770525  0.73855436 14.22132716
   1.89771903  7.56431048  6.38114401
   1.83090783  7.57825402 13.29020339
   1.82806864  7.52713061 20.22511601
   7.53863318  2.12195506  0.42904846
   7.53416636  2.11976636  7.33565305
   7.44367254  2.17484799 14.22132978
  -2.72365186  6.13373069  6.38114162
  -2.70229559  6.06887287 13.29021533
  -2.65663027  6.09198696 20.22512066
   3.94517372  5.46767372  0.42904602
   3.94930276  5.46490142  7.33565431
   3.94683597  5.35899294 14.22132391
   0.82594620  2.84678614  6.38113948
   0.87141754  2.89769811 13.29021501
   0.82857179  2.92571611 20.22512451
   1.92928063  7.58371529  3.88197683
   1.82965866  7.57415265 10.77790759
   1.98411538  7.62240695 17.73288156
   2.88504435  0.71324787  2.92747371
   2.89752199  0.71618716  9.83415481
   2.80889812  0.66870982 16.71548968
  -2.75623611  6.15135657  3.88197476
  -2.69815055  6.06987721 10.77791233
  -2.81719997  6.17951419 17.73288806
   7.49195012  2.14188139  2.92746835
   7.48317046  2.15122858  9.83414982
   7.56855585  2.09821352 16.71549131
   0.82697627  2.80975884  3.88197206
   0.86849523  2.90079452 10.77791455
   0.83305710  2.74289208 17.73289002
   3.95125875  5.41727915  2.92746570
   3.94754994  5.40499931  9.83414911
   3.95074526  5.50549281 16.71548153
  -0.85370298  4.03213853  1.67683789
  -0.85066511  4.02721020  8.57307762
  -0.83906936  4.01735105 15.48691717
   5.62631084  4.24456009  5.12508645
   5.66430554  4.18991782 12.03285294
   5.62018934  4.24657205 18.97209804
   1.71099662  5.51700900  1.67683554
   1.71374417  5.52210017  8.57307788
   1.71646285  5.53710606 15.48689239
   3.06311359  2.75025116  5.12508622
   3.09143045  2.81050839 12.03286592
   3.06441488  2.74392662 18.97210564
  -0.85727884  6.99566818  1.67683532
  -0.86306796  6.99550578  8.57307971
  -0.87741496  6.99036416 15.48690469
   5.63881656  1.27760852  5.12508674
   5.57247215  1.27201652 12.03285955
   5.64360837  1.28188729 18.97209985
   5.01577355  1.03571435  1.65249554
   5.02295381  1.03132901  8.54073255
   5.02742020  1.01893953 15.57447507
  -0.23873990  7.23955088  5.10562282
  -0.30636071  7.22767134 12.03307929
  -0.24706298  7.24956474 18.86483754
   6.14732044  3.82592611  1.65250359
   6.14752512  3.83434370  8.54073509
   6.15599604  3.84440874 15.57447977
  -1.37418216  4.44587182  5.10562533
  -1.33009553  4.39323651 12.03305211
  -1.37871099  4.43365986 18.86481799
   3.16515592  3.41077187  1.65249989
   3.15776191  3.40673845  8.54072862
   3.14477576  3.40907024 15.57448554
   1.61293357  4.85939509  5.10562738
   1.63643538  4.92389908 12.03306826
   1.62578167  4.86158008 18.86481937
   0.00000585  0.00000043  1.88916241
  -4.77607325  8.27240985  8.91060734
   4.77607351  8.27240694 15.03742156
   0.00000740  0.00000182  5.35467187
  -4.77607155  8.27240372 12.01934644
   0.00000446  0.00000864 19.32461242
   1.19907507  2.08282761  1.65962300
   1.19098549  2.05401628  8.62748037
   1.17965107  2.02528315 15.44174041
   3.57633298  6.19632739  5.13811644
   3.63422789  6.35282044 12.03310661
   3.59288380  6.22774625 18.92021137
   2.37276963  8.26941697  1.65962144
   7.17783929  0.00441506  8.62748328
   7.20836693  0.00895428 15.44174075
  -2.37825541  8.27143955  5.13811772
  -2.54273901  8.24333370 12.03310714
  -2.41373926  8.27006884 18.92021978
  -3.57182846  6.19257614  1.65962006
   5.95941626  6.21398112  8.62748097
   5.94020196  6.23814856 15.44173915
  -1.19806189  2.07705310  5.13811728
  -1.09149508  1.94864837 12.03311135
  -1.17914512  2.04701645 18.92021474
   0.00000286  5.51494287  6.88475871
  -0.00002477  5.51492291 13.74010551
  -0.00000073  5.51492536 20.64872247
   4.77608295  2.75746835  6.85764239
   4.77607300  2.75747875 13.74821335
   4.77608273  2.75746760 20.66040828
   4.77607955  2.75746739  3.41206720
   4.77607465  2.75746960 10.33473482
   4.77606566  2.75745756 17.23280347
   0.00000324  5.51494013  3.38736145
  -0.00000330  5.51494375 10.31961930
   0.00000334  5.51494044 17.15127203
   3.66680586  0.25011952  1.67149604
   3.67203660  0.25189730  8.57995671
   3.67255899  0.25031860 15.49081384
   1.11183152  8.02190925  5.12926195
   1.03311769  8.01922233 12.03394476
   1.10549065  8.02394586 18.94310191
   7.50214709  3.05047844  1.67149674
   7.49799443  3.05412658  8.57995698
   7.49906728  3.05536142 15.49081880
  -2.72700489  5.22432838  5.12926065
  -2.68532604  5.15750211 12.03393892
  -2.72561863  5.21782079 18.94309771
   3.15929440  4.97181011  1.67149269
   3.15820803  4.96638959  8.57995512
   3.15657886  4.96672603 15.49081094
   1.61518640  3.29858716  5.12926097
   1.65220379  3.36810133 12.03394552
   1.62012144  3.30304527 18.94310169
   0.00000310  0.00000144  6.33406660
   4.77607639  8.27240346 14.03520939
   0.00000205  0.00000578 20.30266100
  -4.77607466  8.27241011  2.86799670
   0.00000484  0.00000020  9.91032259
 


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


 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   :      61206.22 KBytes
  max/ min on nodes  :       5726.53       4774.88


 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    67146. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24621. kBytes
   fftplans  :       2759. kBytes
   grid      :       4751. kBytes
   one-center:        171. kBytes
   wavefun   :       4844. kBytes
 
     INWAV:  cpu time    0.00: real time    0.00
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 67
  (NGX  =128   NGY  =128   NGZ  =280)
  gives a total of  64387 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     863.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          907
 Maximum index for augmentation-charges          708 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.03: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.69: real time    1.76
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.74: real time    1.82

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8008542E+04  (-0.3927931E+05)
 number of electron     863.0000000 magnetization 
 augmentation part      863.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -16153.35235543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3542.08874394
  PAW double counting   =     51940.16522141   -51633.01357870
  entropy T*S    EENTRO =        -0.03959969
  eigenvalues    EBANDS =      -477.36825790
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      8008.54186439 eV

  energy without entropy =     8008.58146408  energy(sigma->0) =     8008.56166423


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




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


     EDDAV:  cpu time    2.12: real time    2.13
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.12: real time    2.13

 eigenvalue-minimisations  :  5328
 total energy-change (2. order) :-0.8336154E+04  (-0.8103703E+04)
 number of electron     863.0000000 magnetization 
 augmentation part      863.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -16153.35235543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3542.08874394
  PAW double counting   =     51940.16522141   -51633.01357870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8813.56194021
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -327.61221823 eV

  energy without entropy =     -327.61221823  energy(sigma->0) =     -327.61221823


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




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


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

 eigenvalue-minimisations  :  5166
 total energy-change (2. order) :-0.6752221E+03  (-0.6726494E+03)
 number of electron     863.0000000 magnetization 
 augmentation part      863.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -16153.35235543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3542.08874394
  PAW double counting   =     51940.16522141   -51633.01357870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9488.78408267
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.83436070 eV

  energy without entropy =    -1002.83436070  energy(sigma->0) =    -1002.83436070


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




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


     EDDAV:  cpu time    2.70: real time    2.71
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.71: real time    2.72

 eigenvalue-minimisations  :  7056
 total energy-change (2. order) :-0.2945551E+02  (-0.2942194E+02)
 number of electron     863.0000000 magnetization 
 augmentation part      863.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -16153.35235543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3542.08874394
  PAW double counting   =     51940.16522141   -51633.01357870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9518.23959761
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =     -1032.28987564 eV

  energy without entropy =    -1032.28987564  energy(sigma->0) =    -1032.28987564


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




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


     EDDAV:  cpu time    2.53: real time    2.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.58: real time    2.60

 eigenvalue-minimisations  :  6588
 total energy-change (2. order) :-0.1759039E+01  (-0.1758735E+01)
 number of electron     864.0000152 magnetization 
 augmentation part      135.0444147 magnetization 

 Broyden mixing:
  rms(total) = 0.10159E+02    rms(broyden)= 0.10155E+02
  rms(prec ) = 0.10510E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -16153.35235543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3542.08874394
  PAW double counting   =     51940.16522141   -51633.01357870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9519.99863629
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =     -1034.04891431 eV

  energy without entropy =    -1034.04891431  energy(sigma->0) =    -1034.04891431


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    1.27

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1070591E+03  (-0.5796553E+02)
 number of electron     864.0000128 magnetization 
 augmentation part      125.0784332 magnetization 

 Broyden mixing:
  rms(total) = 0.43976E+01    rms(broyden)= 0.43962E+01
  rms(prec ) = 0.44399E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2777
  1.2777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17217.94312907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3623.18335738
  PAW double counting   =     69644.80581306   -69488.27048740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8278.82704195
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.98979721 eV

  energy without entropy =     -926.98979721  energy(sigma->0) =     -926.98979721


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.99: real time    1.00
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.53: real time    1.54

 eigenvalue-minimisations  :  5673
 total energy-change (2. order) : 0.5857530E+00  (-0.2951302E+01)
 number of electron     864.0000125 magnetization 
 augmentation part      123.1558736 magnetization 

 Broyden mixing:
  rms(total) = 0.18987E+01    rms(broyden)= 0.18984E+01
  rms(prec ) = 0.19273E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5856
  1.1637  2.0075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17300.65273409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3630.35277434
  PAW double counting   =     86856.47506314   -86787.44855661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8115.19228174
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.40404420 eV

  energy without entropy =     -926.40404420  energy(sigma->0) =     -926.40404420


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    1.39

 eigenvalue-minimisations  :  4633
 total energy-change (2. order) : 0.8216118E-01  (-0.1105076E+01)
 number of electron     864.0000127 magnetization 
 augmentation part      123.7962773 magnetization 

 Broyden mixing:
  rms(total) = 0.38131E+00    rms(broyden)= 0.38117E+00
  rms(prec ) = 0.40719E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3816
  2.2055  0.9696  0.9696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17224.66779689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3625.92388827
  PAW double counting   =    100033.64305137  -100024.75345270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8126.52926384
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.32188302 eV

  energy without entropy =     -926.32188302  energy(sigma->0) =     -926.32188302


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.96: real time    0.97
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.51

 eigenvalue-minimisations  :  5358
 total energy-change (2. order) : 0.2891235E+00  (-0.1156139E+00)
 number of electron     864.0000127 magnetization 
 augmentation part      123.4071585 magnetization 

 Broyden mixing:
  rms(total) = 0.13703E+00    rms(broyden)= 0.13700E+00
  rms(prec ) = 0.14842E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4288
  2.3494  1.2541  1.2541  0.8578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17276.56027058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3629.75585242
  PAW double counting   =    102103.55134122  -102104.10136173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8068.74001160
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.03275951 eV

  energy without entropy =     -926.03275951  energy(sigma->0) =     -926.03275951


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.06: real time    1.06
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.59: real time    1.60

 eigenvalue-minimisations  :  5954
 total energy-change (2. order) :-0.7721206E-01  (-0.9304725E-01)
 number of electron     864.0000126 magnetization 
 augmentation part      122.9684063 magnetization 

 Broyden mixing:
  rms(total) = 0.12288E+00    rms(broyden)= 0.12280E+00
  rms(prec ) = 0.12812E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5225
  2.3172  2.3172  1.0689  1.0689  0.8403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17313.45424273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.37882970
  PAW double counting   =    102852.54825508  -102855.64667670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8031.99782767
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.10997157 eV

  energy without entropy =     -926.10997157  energy(sigma->0) =     -926.10997157


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.39: real time    0.39
  RMM-DIIS:  cpu time    1.01: real time    1.01
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.60: real time    1.60

 eigenvalue-minimisations  :  5874
 total energy-change (2. order) :-0.4959593E-02  (-0.2742428E-01)
 number of electron     864.0000126 magnetization 
 augmentation part      123.0255502 magnetization 

 Broyden mixing:
  rms(total) = 0.29656E-01    rms(broyden)= 0.29613E-01
  rms(prec ) = 0.32070E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5447
  2.6111  2.6111  1.1812  1.0153  1.0153  0.8340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17302.04600117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.40446322
  PAW double counting   =    102322.32312105  -102322.06425501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8045.79395001
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.11493116 eV

  energy without entropy =     -926.11493116  energy(sigma->0) =     -926.11493116


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.16: real time    1.17
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    1.72

 eigenvalue-minimisations  :  6575
 total energy-change (2. order) :-0.5913422E-02  (-0.6497488E-02)
 number of electron     864.0000126 magnetization 
 augmentation part      122.9438043 magnetization 

 Broyden mixing:
  rms(total) = 0.19568E-01    rms(broyden)= 0.19562E-01
  rms(prec ) = 0.20380E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6897
  2.8848  2.8848  2.2970  0.9805  0.9805  0.9842  0.8162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17309.02553894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82307020
  PAW double counting   =    102329.45015353  -102327.82540969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.60481045
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12084458 eV

  energy without entropy =     -926.12084458  energy(sigma->0) =     -926.12084458


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




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


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

 eigenvalue-minimisations  :  7192
 total energy-change (2. order) :-0.1821110E-02  (-0.2253216E-02)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8908474 magnetization 

 Broyden mixing:
  rms(total) = 0.55396E-02    rms(broyden)= 0.55293E-02
  rms(prec ) = 0.58631E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6559
  3.5487  2.5505  2.4249  0.9751  0.9751  0.7981  0.9872  0.9872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17312.87553142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.03760182
  PAW double counting   =    102446.32603719  -102443.20090114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.47156291
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12266569 eV

  energy without entropy =     -926.12266569  energy(sigma->0) =     -926.12266569


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.26: real time    1.27
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.80: real time    1.81

 eigenvalue-minimisations  :  7503
 total energy-change (2. order) :-0.6588668E-03  (-0.7844164E-03)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8641926 magnetization 

 Broyden mixing:
  rms(total) = 0.30831E-02    rms(broyden)= 0.30748E-02
  rms(prec ) = 0.31999E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6918
  4.2801  2.7525  2.3467  1.2565  0.9870  0.9870  0.9255  0.9255  0.7649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17314.16960200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11463147
  PAW double counting   =    102463.01155383  -102459.47441692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.66718170
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12332456 eV

  energy without entropy =     -926.12332456  energy(sigma->0) =     -926.12332456


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.26: real time    1.26
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.80: real time    1.81

 eigenvalue-minimisations  :  7477
 total energy-change (2. order) :-0.2089542E-03  (-0.2272700E-03)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8547603 magnetization 

 Broyden mixing:
  rms(total) = 0.10251E-02    rms(broyden)= 0.10210E-02
  rms(prec ) = 0.10954E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6789
  4.1641  2.8141  2.3605  1.7706  0.9818  0.9818  1.0362  1.0362  0.8913  0.7521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17314.49072973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.12138108
  PAW double counting   =    102465.47204336  -102461.40281161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.88510738
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12353351 eV

  energy without entropy =     -926.12353351  energy(sigma->0) =     -926.12353351


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




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


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

 eigenvalue-minimisations  :  7292
 total energy-change (2. order) :-0.7096292E-04  (-0.8184228E-04)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8475352 magnetization 

 Broyden mixing:
  rms(total) = 0.14956E-02    rms(broyden)= 0.14940E-02
  rms(prec ) = 0.15622E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6943
  4.7414  2.8708  2.2203  2.2203  1.3459  0.9759  0.9759  0.9528  0.9528  0.7891
  0.5918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17314.40861793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11826088
  PAW double counting   =    102470.51006179  -102466.42805041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.97694956
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12360447 eV

  energy without entropy =     -926.12360447  energy(sigma->0) =     -926.12360447


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.22: real time    1.23
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.76: real time    1.77

 eigenvalue-minimisations  :  7195
 total energy-change (2. order) :-0.1935699E-04  (-0.1811903E-04)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8455544 magnetization 

 Broyden mixing:
  rms(total) = 0.43901E-03    rms(broyden)= 0.43809E-03
  rms(prec ) = 0.47862E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7076
  4.5157  3.0000  2.6148  2.2914  1.8092  0.9774  0.9774  0.9697  0.9697  0.9119
  0.8101  0.6442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17314.46125831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11788123
  PAW double counting   =    102471.43132600  -102467.17701584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.09624768
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12362383 eV

  energy without entropy =     -926.12362383  energy(sigma->0) =     -926.12362383


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




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


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

 eigenvalue-minimisations  :  6883
 total energy-change (2. order) :-0.8710223E-05  (-0.9387290E-05)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8431806 magnetization 

 Broyden mixing:
  rms(total) = 0.69791E-03    rms(broyden)= 0.69761E-03
  rms(prec ) = 0.73166E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7259
  5.1594  3.1020  2.7209  2.3670  1.9356  0.9746  0.9746  1.0221  1.0221  0.9994
  0.8235  0.7618  0.5736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17314.49879212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.12181033
  PAW double counting   =    102473.06434451  -102468.81473332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.05795270
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12363254 eV

  energy without entropy =     -926.12363254  energy(sigma->0) =     -926.12363254


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




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


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

 eigenvalue-minimisations  :  5957
 total energy-change (2. order) :-0.4835558E-05  (-0.2115940E-05)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8425202 magnetization 

 Broyden mixing:
  rms(total) = 0.23533E-03    rms(broyden)= 0.23518E-03
  rms(prec ) = 0.25357E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7067
  4.8887  3.4822  2.7248  2.4216  1.9848  1.4652  0.9820  0.9820  0.9933  0.9500
  0.9500  0.7943  0.6998  0.5751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17314.55519282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.12395858
  PAW double counting   =    102473.06425523  -102468.73973898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.07861015
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12363738 eV

  energy without entropy =     -926.12363738  energy(sigma->0) =     -926.12363738


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.92: real time    0.92
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  4470
 total energy-change (2. order) :-0.5982147E-06  (-0.9974975E-06)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8425202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17314.50590900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.12089414
  PAW double counting   =    102472.16375882  -102467.85293088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.11114182
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12363798 eV

  energy without entropy =     -926.12363798  energy(sigma->0) =     -926.12363798


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




 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 -71.7474       2 -71.5023       3 -71.3453       4 -71.6085       5 -71.2400
       6 -71.6783       7 -71.7474       8 -71.5022       9 -71.3453      10 -71.6085
      11 -71.2400      12 -71.6783      13 -71.7474      14 -71.5022      15 -71.3453
      16 -71.6085      17 -71.2400      18 -71.6783      19 -71.7061      20 -71.2435
      21 -71.6277      22 -71.7255      23 -71.3525      24 -71.4911      25 -71.7061
      26 -71.2435      27 -71.6277      28 -71.7255      29 -71.3525      30 -71.4911
      31 -71.7061      32 -71.2435      33 -71.6277      34 -71.7255      35 -71.3525
      36 -71.4911      37 -71.9668      38 -71.6704      39 -71.6852      40 -71.9067
      41 -71.4126      42 -71.9160      43 -71.9668      44 -71.6704      45 -71.6852
      46 -71.9067      47 -71.4126      48 -71.9160      49 -71.9668      50 -71.6704
      51 -71.6852      52 -71.9067      53 -71.4126      54 -71.9160      55 -71.9698
      56 -71.6502      57 -71.6475      58 -71.8943      59 -71.3483      60 -71.8864
      61 -71.9697      62 -71.6502      63 -71.6475      64 -71.8943      65 -71.3483
      66 -71.8864      67 -71.9698      68 -71.6502      69 -71.6475      70 -71.8943
      71 -71.3483      72 -71.8864      73 -71.4823      74 -70.7869      75 -70.6558
      76 -71.3894      77 -68.8038      78 -71.3060      79 -44.9137      80 -44.5640
      81 -44.5570      82 -44.8128      83 -43.9600      84 -44.8196      85 -44.9137
      86 -44.5640      87 -44.5570      88 -44.8127      89 -43.9600      90 -44.8196
      91 -44.9137      92 -44.5640      93 -44.5570      94 -44.8128      95 -43.9600
      96 -44.8196      97 -45.0046      98 -44.6475      99 -45.2153     100 -44.9217
     101 -44.7657     102 -45.0870     103 -45.1562     104 -44.7037     105 -44.9611
     106 -45.1018     107 -44.6482     108 -44.9651     109 -86.7940     110 -86.4861
     111 -86.4856     112 -86.7215     113 -86.2523     114 -86.7202     115 -86.7940
     116 -86.4861     117 -86.4856     118 -86.7214     119 -86.2524     120 -86.7202
     121 -86.7940     122 -86.4861     123 -86.4856     124 -86.7214     125 -86.2523
     126 -86.7202     127 -36.1038     128 -34.6368     129 -35.9916     130 -36.2024
     131 -34.8679
 
 
 
 E-fermi :   3.2649     XC(G=0): -10.0067     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3219      2.00000
      2     -36.2717      2.00000
      3     -36.2209      2.00000
      4     -36.2087      2.00000
      5     -36.1192      2.00000
      6     -36.0882      2.00000
      7     -36.0823      2.00000
      8     -36.0432      2.00000
      9     -36.0398      2.00000
     10     -36.0372      2.00000
     11     -36.0372      2.00000
     12     -35.9448      2.00000
     13     -35.9417      2.00000
     14     -35.9417      2.00000
     15     -35.9407      2.00000
     16     -35.9380      2.00000
     17     -35.9380      2.00000
     18     -35.8768      2.00000
     19     -35.8187      2.00000
     20     -35.7753      2.00000
     21     -35.7597      2.00000
     22     -35.6905      2.00000
     23     -35.6875      2.00000
     24     -35.6875      2.00000
     25     -35.6820      2.00000
     26     -35.6786      2.00000
     27     -35.6786      2.00000
     28     -35.1007      2.00000
     29     -35.0940      2.00000
     30     -35.0940      2.00000
     31     -18.5497      2.00000
     32     -18.5031      2.00000
     33     -18.5031      2.00000
     34     -18.4584      2.00000
     35     -18.4218      2.00000
     36     -18.4099      2.00000
     37     -18.4099      2.00000
     38     -18.3500      2.00000
     39     -18.3500      2.00000
     40     -18.2270      2.00000
     41     -18.2172      2.00000
     42     -18.1626      2.00000
     43     -18.1626      2.00000
     44     -18.1562      2.00000
     45     -18.1562      2.00000
     46     -18.0181      2.00000
     47     -17.9179      2.00000
     48     -17.9179      2.00000
     49     -17.7412      2.00000
     50     -17.5664      2.00000
     51     -17.5117      2.00000
     52     -17.4774      2.00000
     53     -17.4774      2.00000
     54     -17.4476      2.00000
     55     -17.4351      2.00000
     56     -17.4169      2.00000
     57     -17.4169      2.00000
     58     -17.3668      2.00000
     59     -17.3601      2.00000
     60     -17.3601      2.00000
     61     -17.3168      2.00000
     62     -17.3066      2.00000
     63     -17.3066      2.00000
     64     -17.2911      2.00000
     65     -17.2911      2.00000
     66     -17.2882      2.00000
     67     -17.2619      2.00000
     68     -17.2619      2.00000
     69     -17.2538      2.00000
     70     -17.2330      2.00000
     71     -17.2206      2.00000
     72     -17.1961      2.00000
     73     -17.1961      2.00000
     74     -17.1817      2.00000
     75     -17.1817      2.00000
     76     -17.1476      2.00000
     77     -17.1426      2.00000
     78     -17.1426      2.00000
     79     -17.1373      2.00000
     80     -17.1343      2.00000
     81     -17.1343      2.00000
     82     -17.1180      2.00000
     83     -17.0943      2.00000
     84     -17.0943      2.00000
     85     -17.0883      2.00000
     86     -17.0883      2.00000
     87     -17.0665      2.00000
     88     -17.0665      2.00000
     89     -17.0532      2.00000
     90     -17.0532      2.00000
     91     -17.0312      2.00000
     92     -17.0225      2.00000
     93     -17.0099      2.00000
     94     -17.0029      2.00000
     95     -17.0029      2.00000
     96     -16.9937      2.00000
     97     -16.9526      2.00000
     98     -16.9526      2.00000
     99     -16.9478      2.00000
    100     -16.9384      2.00000
    101     -16.9384      2.00000
    102     -16.9376      2.00000
    103     -16.8998      2.00000
    104     -16.8945      2.00000
    105     -16.8945      2.00000
    106     -16.8753      2.00000
    107     -16.8753      2.00000
    108     -16.8666      2.00000
    109     -16.8577      2.00000
    110     -16.8577      2.00000
    111     -16.8410      2.00000
    112     -16.8410      2.00000
    113     -16.8269      2.00000
    114     -16.8146      2.00000
    115     -16.8146      2.00000
    116     -16.8052      2.00000
    117     -16.8052      2.00000
    118     -16.7936      2.00000
    119     -16.7812      2.00000
    120     -16.7812      2.00000
    121     -16.7347      2.00000
    122     -16.6956      2.00000
    123     -16.6956      2.00000
    124     -16.6679      2.00000
    125     -16.6177      2.00000
    126     -16.6177      2.00000
    127     -16.6102      2.00000
    128     -16.5798      2.00000
    129     -16.5798      2.00000
    130     -16.3802      2.00000
    131     -16.2832      2.00000
    132     -16.2832      2.00000
    133     -16.2683      2.00000
    134     -16.2668      2.00000
    135     -16.2668      2.00000
    136     -16.2198      2.00000
    137     -16.0851      2.00000
    138     -16.0850      2.00000
    139     -15.7551      2.00000
    140     -15.6472      2.00000
    141     -15.6472      2.00000
    142     -15.5668      2.00000
    143     -15.5598      2.00000
    144     -15.5598      2.00000
    145     -15.5422      2.00000
    146     -15.5422      2.00000
    147     -15.5158      2.00000
    148     -15.4659      2.00000
    149     -15.4524      2.00000
    150     -15.4524      2.00000
    151     -15.4311      2.00000
    152     -15.4311      2.00000
    153     -15.4175      2.00000
    154     -15.3961      2.00000
    155     -15.3961      2.00000
    156     -15.3924      2.00000
    157     -15.3511      2.00000
    158     -15.3271      2.00000
    159     -15.3271      2.00000
    160     -15.3124      2.00000
    161     -15.3124      2.00000
    162     -15.3026      2.00000
    163     -15.2938      2.00000
    164     -15.2837      2.00000
    165     -15.2836      2.00000
    166     -15.2773      2.00000
    167     -15.2773      2.00000
    168     -15.2592      2.00000
    169     -15.2295      2.00000
    170     -15.2295      2.00000
    171     -15.2124      2.00000
    172     -15.1513      2.00000
    173     -15.1513      2.00000
    174     -15.1421      2.00000
    175     -15.1171      2.00000
    176     -15.1171      2.00000
    177     -15.0865      2.00000
    178     -15.0849      2.00000
    179     -15.0730      2.00000
    180     -15.0730      2.00000
    181     -15.0580      2.00000
    182     -15.0181      2.00000
    183     -15.0105      2.00000
    184     -15.0105      2.00000
    185     -14.9774      2.00000
    186     -14.9774      2.00000
    187     -14.9575      2.00000
    188     -14.9439      2.00000
    189     -14.8798      2.00000
    190     -14.8442      2.00000
    191     -14.8442      2.00000
    192     -14.8226      2.00000
    193     -14.8226      2.00000
    194     -14.8213      2.00000
    195     -14.7966      2.00000
    196     -14.2937      2.00000
    197     -14.1594      2.00000
    198     -10.9502      2.00000
    199      -5.4762      2.00000
    200      -5.2811      2.00000
    201      -5.1652      2.00000
    202      -5.1629      2.00000
    203      -5.1629      2.00000
    204      -5.0411      2.00000
    205      -5.0411      2.00000
    206      -5.0307      2.00000
    207      -5.0307      2.00000
    208      -5.0056      2.00000
    209      -4.9364      2.00000
    210      -4.8281      2.00000
    211      -4.8281      2.00000
    212      -4.7957      2.00000
    213      -4.7957      2.00000
    214      -4.6821      2.00000
    215      -4.5799      2.00000
    216      -4.5799      2.00000
    217      -3.2846      2.00000
    218      -3.2780      2.00000
    219      -3.2780      2.00000
    220      -3.2584      2.00000
    221      -3.1853      2.00000
    222      -3.1853      2.00000
    223      -3.1646      2.00000
    224      -3.1646      2.00000
    225      -3.1225      2.00000
    226      -3.1149      2.00000
    227      -2.9963      2.00000
    228      -2.9901      2.00000
    229      -2.9901      2.00000
    230      -2.9655      2.00000
    231      -2.9655      2.00000
    232      -2.9652      2.00000
    233      -2.9109      2.00000
    234      -2.8887      2.00000
    235      -2.8887      2.00000
    236      -2.8683      2.00000
    237      -2.8237      2.00000
    238      -2.8097      2.00000
    239      -2.8097      2.00000
    240      -2.8072      2.00000
    241      -2.7969      2.00000
    242      -2.7969      2.00000
    243      -2.7729      2.00000
    244      -2.6974      2.00000
    245      -2.6974      2.00000
    246      -2.6922      2.00000
    247      -2.6922      2.00000
    248      -2.6686      2.00000
    249      -2.6686      2.00000
    250      -2.6606      2.00000
    251      -2.6212      2.00000
    252      -2.6184      2.00000
    253      -2.6184      2.00000
    254      -2.6020      2.00000
    255      -2.5830      2.00000
    256      -2.5703      2.00000
    257      -2.5352      2.00000
    258      -2.5352      2.00000
    259      -2.5079      2.00000
    260      -2.4914      2.00000
    261      -2.4914      2.00000
    262      -2.4258      2.00000
    263      -2.4258      2.00000
    264      -2.4160      2.00000
    265      -2.4160      2.00000
    266      -2.3952      2.00000
    267      -2.3190      2.00000
    268      -2.2560      2.00000
    269      -2.2480      2.00000
    270      -2.2480      2.00000
    271      -2.1741      2.00000
    272      -2.1741      2.00000
    273      -2.0964      2.00000
    274      -1.8589      2.00000
    275      -1.7551      2.00000
    276      -1.3071      2.00000
    277      -1.2939      2.00000
    278      -1.1619      2.00000
    279      -1.1107      2.00000
    280      -1.0532      2.00000
    281      -1.0532      2.00000
    282      -0.9915      2.00000
    283      -0.9915      2.00000
    284      -0.9761      2.00000
    285      -0.9495      2.00000
    286      -0.8970      2.00000
    287      -0.8775      2.00000
    288      -0.8353      2.00000
    289      -0.8353      2.00000
    290      -0.7751      2.00000
    291      -0.7581      2.00000
    292      -0.7364      2.00000
    293      -0.7364      2.00000
    294      -0.6994      2.00000
    295      -0.6994      2.00000
    296      -0.6808      2.00000
    297      -0.6808      2.00000
    298      -0.6560      2.00000
    299      -0.6560      2.00000
    300      -0.6461      2.00000
    301      -0.6251      2.00000
    302      -0.6058      2.00000
    303      -0.6058      2.00000
    304      -0.5450      2.00000
    305      -0.5450      2.00000
    306      -0.5238      2.00000
    307      -0.5238      2.00000
    308      -0.5082      2.00000
    309      -0.5082      2.00000
    310      -0.4667      2.00000
    311      -0.4504      2.00000
    312      -0.4030      2.00000
    313      -0.3901      2.00000
    314      -0.3901      2.00000
    315      -0.3840      2.00000
    316      -0.3790      2.00000
    317      -0.3790      2.00000
    318      -0.3596      2.00000
    319      -0.3596      2.00000
    320      -0.3188      2.00000
    321      -0.3188      2.00000
    322      -0.2645      2.00000
    323      -0.2645      2.00000
    324      -0.2075      2.00000
    325      -0.1730      2.00000
    326      -0.1730      2.00000
    327      -0.1331      2.00000
    328      -0.1232      2.00000
    329      -0.1232      2.00000
    330      -0.1213      2.00000
    331      -0.0883      2.00000
    332      -0.0883      2.00000
    333      -0.0458      2.00000
    334      -0.0458      2.00000
    335      -0.0365      2.00000
    336       0.0208      2.00000
    337       0.0208      2.00000
    338       0.0341      2.00000
    339       0.0351      2.00000
    340       0.0351      2.00000
    341       0.0571      2.00000
    342       0.0955      2.00000
    343       0.0955      2.00000
    344       0.1362      2.00000
    345       0.1534      2.00000
    346       0.1609      2.00000
    347       0.1609      2.00000
    348       0.1778      2.00000
    349       0.1842      2.00000
    350       0.1842      2.00000
    351       0.2051      2.00000
    352       0.3002      2.00000
    353       0.3091      2.00000
    354       0.3091      2.00000
    355       0.3332      2.00000
    356       0.3332      2.00000
    357       0.3429      2.00000
    358       0.3813      2.00000
    359       0.3813      2.00000
    360       0.4324      2.00000
    361       0.4324      2.00000
    362       0.5743      2.00000
    363       0.6913      2.00000
    364       0.6913      2.00000
    365       0.7008      2.00000
    366       0.7008      2.00000
    367       0.7062      2.00000
    368       0.7809      2.00000
    369       0.7809      2.00000
    370       0.8062      2.00000
    371       0.8062      2.00000
    372       0.8837      2.00000
    373       0.9841      2.00000
    374       1.0269      2.00000
    375       1.0269      2.00000
    376       1.0446      2.00000
    377       1.0446      2.00000
    378       1.0645      2.00000
    379       1.0724      2.00000
    380       1.0961      2.00000
    381       1.0961      2.00000
    382       1.1223      2.00000
    383       1.1223      2.00000
    384       1.1632      2.00000
    385       1.1632      2.00000
    386       1.1852      2.00000
    387       1.1970      2.00000
    388       1.1970      2.00000
    389       1.2038      2.00000
    390       1.2508      2.00000
    391       1.2508      2.00000
    392       1.2733      2.00000
    393       1.2948      2.00000
    394       1.3337      2.00000
    395       1.3337      2.00000
    396       1.3508      2.00000
    397       1.3508      2.00000
    398       1.3659      2.00000
    399       1.3659      2.00000
    400       1.3913      2.00000
    401       1.3913      2.00000
    402       1.4005      2.00000
    403       1.4418      2.00000
    404       1.4596      2.00000
    405       1.4596      2.00000
    406       1.4656      2.00000
    407       1.4972      2.00000
    408       1.4972      2.00000
    409       1.5354      2.00000
    410       1.5634      2.00000
    411       1.5634      2.00000
    412       1.5706      2.00000
    413       1.5868      2.00000
    414       1.5868      2.00000
    415       1.5998      2.00000
    416       1.6124      2.00000
    417       1.6124      2.00000
    418       1.6416      2.00000
    419       1.6883      2.00000
    420       1.6883      2.00000
    421       1.7640      2.00000
    422       1.7936      2.00000
    423       1.7936      2.00000
    424       1.7979      2.00000
    425       1.8455      2.00000
    426       1.8455      2.00000
    427       1.9335      2.00000
    428       1.9335      2.00000
    429       1.9837      2.00000
    430       2.9687      2.00000
    431       2.9687      2.00000
    432       2.9942      2.00000
    433       7.0414      0.00000
    434       7.7046      0.00000
    435       7.9054      0.00000
    436       8.0647      0.00000
    437       8.2594      0.00000
    438       8.3009      0.00000
    439       8.3009      0.00000
    440       8.4273      0.00000
    441       8.4491      0.00000
    442       8.4495      0.00000
    443       8.4921      0.00000
    444       8.4931      0.00000
    445       8.4943      0.00000
    446       8.5185      0.00000
    447       8.5527      0.00000
    448       8.5721      0.00000
    449       8.5979      0.00000
    450       8.6536      0.00000
    451       8.6547      0.00000
    452       8.7068      0.00000
    453       8.7073      0.00000
    454       8.8364      0.00000
    455       8.8380      0.00000
    456       8.8416      0.00000
    457       8.9005      0.00000
    458       8.9025      0.00000
    459       8.9326      0.00000
    460       8.9440      0.00000
    461       8.9547      0.00000
    462       8.9562      0.00000
    463       9.0013      0.00000
    464       9.0027      0.00000
    465       9.0142      0.00000
    466       9.0557      0.00000
    467       9.0662      0.00000
    468       9.0942      0.00000
    469       9.0978      0.00000
    470       9.1226      0.00000
    471       9.1307      0.00000
    472       9.1359      0.00000
    473       9.1672      0.00000
    474       9.1717      0.00000
    475       9.2053      0.00000
    476       9.2131      0.00000
    477       9.2359      0.00000
    478       9.2386      0.00000
    479       9.2542      0.00000
    480       9.2657      0.00000
    481       9.2684      0.00000
    482       9.2933      0.00000
    483       9.3020      0.00000
    484       9.3515      0.00000
    485       9.3664      0.00000
    486       9.3881      0.00000
    487       9.4100      0.00000
    488       9.4233      0.00000
    489       9.4363      0.00000
    490       9.4488      0.00000
    491       9.4622      0.00000
    492       9.4846      0.00000
    493       9.4942      0.00000
    494       9.5403      0.00000
    495       9.5463      0.00000
    496       9.5536      0.00000
    497       9.5683      0.00000
    498       9.5865      0.00000
    499       9.5977      0.00000
    500       9.6081      0.00000
    501       9.6255      0.00000
    502       9.6507      0.00000
    503       9.6637      0.00000
    504       9.6685      0.00000
    505       9.6901      0.00000
    506       9.7029      0.00000
    507       9.7283      0.00000
    508       9.7384      0.00000
    509       9.7549      0.00000
    510       9.7748      0.00000
    511       9.7924      0.00000
    512       9.8438      0.00000
    513       9.8636      0.00000
    514       9.8959      0.00000
    515       9.9078      0.00000
    516       9.9306      0.00000
    517       9.9441      0.00000
    518       9.9651      0.00000
    519       9.9755      0.00000
    520      10.0337      0.00000
    521      10.0993      0.00000
    522      10.1241      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3219      2.00000
      2     -36.2717      2.00000
      3     -36.2209      2.00000
      4     -36.2087      2.00000
      5     -36.1192      2.00000
      6     -36.0882      2.00000
      7     -36.0823      2.00000
      8     -36.0432      2.00000
      9     -36.0398      2.00000
     10     -36.0372      2.00000
     11     -36.0372      2.00000
     12     -35.9448      2.00000
     13     -35.9417      2.00000
     14     -35.9416      2.00000
     15     -35.9407      2.00000
     16     -35.9380      2.00000
     17     -35.9380      2.00000
     18     -35.8768      2.00000
     19     -35.8187      2.00000
     20     -35.7753      2.00000
     21     -35.7597      2.00000
     22     -35.6905      2.00000
     23     -35.6875      2.00000
     24     -35.6875      2.00000
     25     -35.6820      2.00000
     26     -35.6786      2.00000
     27     -35.6786      2.00000
     28     -35.1007      2.00000
     29     -35.0940      2.00000
     30     -35.0940      2.00000
     31     -18.5632      2.00000
     32     -18.5070      2.00000
     33     -18.4846      2.00000
     34     -18.4734      2.00000
     35     -18.4480      2.00000
     36     -18.4156      2.00000
     37     -18.3675      2.00000
     38     -18.3657      2.00000
     39     -18.3223      2.00000
     40     -18.2534      2.00000
     41     -18.2477      2.00000
     42     -18.1707      2.00000
     43     -18.1677      2.00000
     44     -18.1301      2.00000
     45     -18.1179      2.00000
     46     -18.0366      2.00000
     47     -17.9549      2.00000
     48     -17.8943      2.00000
     49     -17.6148      2.00000
     50     -17.6003      2.00000
     51     -17.5081      2.00000
     52     -17.4820      2.00000
     53     -17.4764      2.00000
     54     -17.4581      2.00000
     55     -17.4354      2.00000
     56     -17.4158      2.00000
     57     -17.3885      2.00000
     58     -17.3645      2.00000
     59     -17.3561      2.00000
     60     -17.3515      2.00000
     61     -17.3387      2.00000
     62     -17.3258      2.00000
     63     -17.3154      2.00000
     64     -17.3068      2.00000
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    210      -4.8640      2.00000
    211      -4.8411      2.00000
    212      -4.8234      2.00000
    213      -4.7810      2.00000
    214      -4.6999      2.00000
    215      -4.5952      2.00000
    216      -4.5431      2.00000
    217      -3.4920      2.00000
    218      -3.4375      2.00000
    219      -3.3813      2.00000
    220      -3.2453      2.00000
    221      -3.2307      2.00000
    222      -3.1922      2.00000
    223      -3.1878      2.00000
    224      -3.1511      2.00000
    225      -3.1184      2.00000
    226      -3.1098      2.00000
    227      -3.0597      2.00000
    228      -3.0365      2.00000
    229      -3.0313      2.00000
    230      -3.0007      2.00000
    231      -2.9905      2.00000
    232      -2.9695      2.00000
    233      -2.9581      2.00000
    234      -2.9243      2.00000
    235      -2.8938      2.00000
    236      -2.8611      2.00000
    237      -2.8428      2.00000
    238      -2.8306      2.00000
    239      -2.8184      2.00000
    240      -2.8061      2.00000
    241      -2.7669      2.00000
    242      -2.7649      2.00000
    243      -2.7508      2.00000
    244      -2.7300      2.00000
    245      -2.7144      2.00000
    246      -2.6909      2.00000
    247      -2.6765      2.00000
    248      -2.6538      2.00000
    249      -2.6443      2.00000
    250      -2.6259      2.00000
    251      -2.6108      2.00000
    252      -2.6005      2.00000
    253      -2.5815      2.00000
    254      -2.5733      2.00000
    255      -2.5671      2.00000
    256      -2.5539      2.00000
    257      -2.5300      2.00000
    258      -2.5147      2.00000
    259      -2.4868      2.00000
    260      -2.4507      2.00000
    261      -2.4453      2.00000
    262      -2.4348      2.00000
    263      -2.4055      2.00000
    264      -2.3912      2.00000
    265      -2.3283      2.00000
    266      -2.3170      2.00000
    267      -2.2898      2.00000
    268      -2.2567      2.00000
    269      -2.2490      2.00000
    270      -2.2037      2.00000
    271      -2.1673      2.00000
    272      -2.0803      2.00000
    273      -2.0243      2.00000
    274      -1.8456      2.00000
    275      -1.7495      2.00000
    276      -1.2416      2.00000
    277      -1.2077      2.00000
    278      -1.1211      2.00000
    279      -1.0997      2.00000
    280      -1.0772      2.00000
    281      -1.0325      2.00000
    282      -0.9823      2.00000
    283      -0.9744      2.00000
    284      -0.9293      2.00000
    285      -0.8911      2.00000
    286      -0.8604      2.00000
    287      -0.8377      2.00000
    288      -0.8186      2.00000
    289      -0.8030      2.00000
    290      -0.7865      2.00000
    291      -0.7708      2.00000
    292      -0.7526      2.00000
    293      -0.7292      2.00000
    294      -0.7105      2.00000
    295      -0.6983      2.00000
    296      -0.6815      2.00000
    297      -0.6805      2.00000
    298      -0.6651      2.00000
    299      -0.6434      2.00000
    300      -0.6266      2.00000
    301      -0.6234      2.00000
    302      -0.6043      2.00000
    303      -0.5818      2.00000
    304      -0.5620      2.00000
    305      -0.5420      2.00000
    306      -0.5196      2.00000
    307      -0.5021      2.00000
    308      -0.4962      2.00000
    309      -0.4773      2.00000
    310      -0.4714      2.00000
    311      -0.4445      2.00000
    312      -0.4335      2.00000
    313      -0.4304      2.00000
    314      -0.3954      2.00000
    315      -0.3873      2.00000
    316      -0.3808      2.00000
    317      -0.3611      2.00000
    318      -0.3460      2.00000
    319      -0.3218      2.00000
    320      -0.3179      2.00000
    321      -0.2997      2.00000
    322      -0.2940      2.00000
    323      -0.2737      2.00000
    324      -0.2512      2.00000
    325      -0.2223      2.00000
    326      -0.2141      2.00000
    327      -0.1882      2.00000
    328      -0.1787      2.00000
    329      -0.1500      2.00000
    330      -0.1422      2.00000
    331      -0.1227      2.00000
    332      -0.0916      2.00000
    333      -0.0814      2.00000
    334      -0.0526      2.00000
    335      -0.0403      2.00000
    336      -0.0392      2.00000
    337      -0.0320      2.00000
    338      -0.0068      2.00000
    339       0.0049      2.00000
    340       0.0195      2.00000
    341       0.0660      2.00000
    342       0.0724      2.00000
    343       0.0963      2.00000
    344       0.1104      2.00000
    345       0.1353      2.00000
    346       0.1479      2.00000
    347       0.1553      2.00000
    348       0.1677      2.00000
    349       0.1893      2.00000
    350       0.2176      2.00000
    351       0.2362      2.00000
    352       0.2775      2.00000
    353       0.3244      2.00000
    354       0.3252      2.00000
    355       0.3515      2.00000
    356       0.3995      2.00000
    357       0.4016      2.00000
    358       0.4165      2.00000
    359       0.4418      2.00000
    360       0.4765      2.00000
    361       0.5647      2.00000
    362       0.5691      2.00000
    363       0.6438      2.00000
    364       0.6535      2.00000
    365       0.6831      2.00000
    366       0.7047      2.00000
    367       0.7279      2.00000
    368       0.7511      2.00000
    369       0.7986      2.00000
    370       0.8728      2.00000
    371       0.8923      2.00000
    372       0.9392      2.00000
    373       0.9559      2.00000
    374       0.9779      2.00000
    375       1.0081      2.00000
    376       1.0308      2.00000
    377       1.0381      2.00000
    378       1.0387      2.00000
    379       1.0610      2.00000
    380       1.0776      2.00000
    381       1.1011      2.00000
    382       1.1143      2.00000
    383       1.1321      2.00000
    384       1.1448      2.00000
    385       1.1527      2.00000
    386       1.1644      2.00000
    387       1.1983      2.00000
    388       1.2270      2.00000
    389       1.2541      2.00000
    390       1.2622      2.00000
    391       1.2819      2.00000
    392       1.2846      2.00000
    393       1.2930      2.00000
    394       1.3025      2.00000
    395       1.3190      2.00000
    396       1.3276      2.00000
    397       1.3310      2.00000
    398       1.3532      2.00000
    399       1.3633      2.00000
    400       1.3834      2.00000
    401       1.3997      2.00000
    402       1.4107      2.00000
    403       1.4180      2.00000
    404       1.4368      2.00000
    405       1.4536      2.00000
    406       1.4580      2.00000
    407       1.4679      2.00000
    408       1.4701      2.00000
    409       1.4917      2.00000
    410       1.5153      2.00000
    411       1.5224      2.00000
    412       1.5531      2.00000
    413       1.5699      2.00000
    414       1.5712      2.00000
    415       1.5945      2.00000
    416       1.6161      2.00000
    417       1.6179      2.00000
    418       1.6347      2.00000
    419       1.6537      2.00000
    420       1.7066      2.00000
    421       1.7233      2.00000
    422       1.7529      2.00000
    423       1.7588      2.00000
    424       1.8094      2.00000
    425       1.8240      2.00000
    426       1.8816      2.00000
    427       1.9073      2.00000
    428       1.9158      2.00000
    429       2.0303      2.00000
    430       2.8773      2.00000
    431       2.9367      2.00000
    432       3.0007      2.00000
    433       7.5532      0.00000
    434       7.9997      0.00000
    435       8.0357      0.00000
    436       8.1159      0.00000
    437       8.2607      0.00000
    438       8.3164      0.00000
    439       8.3212      0.00000
    440       8.3694      0.00000
    441       8.3881      0.00000
    442       8.4267      0.00000
    443       8.4516      0.00000
    444       8.5262      0.00000
    445       8.5362      0.00000
    446       8.5463      0.00000
    447       8.5709      0.00000
    448       8.6229      0.00000
    449       8.6390      0.00000
    450       8.6816      0.00000
    451       8.7315      0.00000
    452       8.7344      0.00000
    453       8.7617      0.00000
    454       8.7732      0.00000
    455       8.8145      0.00000
    456       8.8315      0.00000
    457       8.8562      0.00000
    458       8.8632      0.00000
    459       8.8907      0.00000
    460       8.9321      0.00000
    461       8.9497      0.00000
    462       8.9593      0.00000
    463       8.9652      0.00000
    464       8.9919      0.00000
    465       9.0197      0.00000
    466       9.0293      0.00000
    467       9.0613      0.00000
    468       9.0774      0.00000
    469       9.0980      0.00000
    470       9.1141      0.00000
    471       9.1368      0.00000
    472       9.1554      0.00000
    473       9.1668      0.00000
    474       9.1897      0.00000
    475       9.1949      0.00000
    476       9.2181      0.00000
    477       9.2263      0.00000
    478       9.2388      0.00000
    479       9.2459      0.00000
    480       9.2506      0.00000
    481       9.2673      0.00000
    482       9.2765      0.00000
    483       9.2832      0.00000
    484       9.2913      0.00000
    485       9.3062      0.00000
    486       9.3334      0.00000
    487       9.3412      0.00000
    488       9.3539      0.00000
    489       9.3647      0.00000
    490       9.3870      0.00000
    491       9.4027      0.00000
    492       9.4127      0.00000
    493       9.4398      0.00000
    494       9.4516      0.00000
    495       9.4689      0.00000
    496       9.4865      0.00000
    497       9.5152      0.00000
    498       9.5286      0.00000
    499       9.5545      0.00000
    500       9.5690      0.00000
    501       9.5821      0.00000
    502       9.6168      0.00000
    503       9.6357      0.00000
    504       9.6543      0.00000
    505       9.6665      0.00000
    506       9.6873      0.00000
    507       9.7081      0.00000
    508       9.7274      0.00000
    509       9.7433      0.00000
    510       9.7679      0.00000
    511       9.7873      0.00000
    512       9.8180      0.00000
    513       9.8322      0.00000
    514       9.8559      0.00000
    515       9.8778      0.00000
    516       9.9093      0.00000
    517       9.9250      0.00000
    518       9.9675      0.00000
    519      10.0050      0.00000
    520      10.0257      0.00000
    521      10.0699      0.00000
    522      10.1505      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
 12.414 -15.123   0.023  -0.067  -0.043  -0.029   0.084   0.054
-15.123  18.444  -0.029   0.085   0.054   0.037  -0.108  -0.069
  0.023  -0.029  -8.617   0.026   0.020  10.378  -0.035  -0.027
 -0.067   0.085   0.026  -8.694  -0.053  -0.035  10.482   0.070
 -0.043   0.054   0.020  -0.053  -8.646  -0.027   0.070  10.417
 -0.029   0.037  10.378  -0.035  -0.027 -12.352   0.047   0.036
  0.084  -0.108  -0.035  10.482   0.070   0.047 -12.492  -0.095
  0.054  -0.069  -0.027   0.070  10.417   0.036  -0.095 -12.405
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.086   0.256   0.164  -0.037   0.112   0.072
  0.523   0.138  -0.081   0.238   0.152  -0.020   0.062   0.040
 -0.086  -0.081   2.211  -0.039  -0.043   0.263  -0.037  -0.030
  0.256   0.238  -0.039   2.381   0.112  -0.037   0.380   0.079
  0.164   0.152  -0.043   0.112   2.262  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.037  -0.030   0.036  -0.011  -0.009
  0.112   0.062  -0.037   0.380   0.079  -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    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.28: real time    1.28
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3154.02173  3154.02173  3154.02173
  Ewald  -16760.32057-16760.30635-15974.00825    -0.01261     0.00785     0.00365
  Hartree  5663.65214  5663.66567  5987.18674    -0.00700     0.00364     0.00070
  E(xc)   -4053.49443 -4053.49454 -4049.35535    -0.00015     0.00002    -0.00000
  Local   -2155.34656 -2155.37807 -3192.88189     0.01661    -0.01122    -0.00430
  n-local -2180.05070 -2180.05077 -2191.19762     0.00222     0.00005     0.00016
  augment  1163.79170  1163.79395  1163.10821     0.00012    -0.00002    -0.00002
  Kinetic 15132.07221 15132.07180 15063.17575    -0.00011    -0.00050    -0.00039
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.67448   -35.67658   -39.95069    -0.00092    -0.00019    -0.00019
  in kB     -34.88511   -34.88717   -39.06670    -0.00090    -0.00018    -0.00019
  external pressure =      -36.28 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
 -----------------------------------------------------------------------------------------------
   0.929E+02 0.575E+01 0.112E+03   -.110E+03 0.359E+01 -.139E+03   0.174E+02 -.933E+01 0.273E+02   0.698E-04 0.118E-03 0.813E-04
   0.957E+02 0.226E+01 0.107E+03   -.113E+03 0.739E+01 -.133E+03   0.172E+02 -.962E+01 0.261E+02   0.481E-04 0.843E-04 0.446E-03
   0.742E+02 -.947E+00 0.980E+02   -.899E+02 0.117E+02 -.127E+03   0.157E+02 -.107E+02 0.291E+02   -.866E-04 0.110E-03 -.718E-03
   -.899E+02 -.381E+01 -.102E+03   0.107E+03 -.625E+01 0.130E+03   -.169E+02 0.100E+02 -.282E+02   0.234E-05 -.707E-04 0.419E-03
   -.804E+02 -.692E+00 -.113E+03   0.972E+02 -.919E+01 0.140E+03   -.167E+02 0.985E+01 -.268E+02   0.861E-04 -.101E-03 -.248E-03
   -.852E+02 0.261E+01 -.971E+02   0.101E+03 -.137E+02 0.125E+03   -.154E+02 0.111E+02 -.274E+02   -.570E-04 -.785E-04 0.228E-03
   -.514E+02 0.776E+02 0.112E+03   0.521E+02 -.974E+02 -.139E+03   -.616E+00 0.197E+02 0.273E+02   -.135E-03 -.615E-05 0.686E-04
   -.498E+02 0.818E+02 0.107E+03   0.501E+02 -.102E+03 -.133E+03   -.279E+00 0.197E+02 0.261E+02   -.107E-03 0.131E-06 0.437E-03
   -.363E+02 0.647E+02 0.980E+02   0.349E+02 -.837E+02 -.127E+03   0.142E+01 0.189E+02 0.291E+02   -.561E-04 -.135E-03 -.706E-03
   0.483E+02 -.760E+02 -.102E+03   -.480E+02 0.957E+02 0.130E+03   -.217E+00 -.197E+02 -.282E+02   0.682E-04 0.265E-04 0.407E-03
   0.408E+02 -.693E+02 -.113E+03   -.406E+02 0.888E+02 0.140E+03   -.162E+00 -.194E+02 -.268E+02   0.510E-04 0.135E-03 -.227E-03
   0.403E+02 -.751E+02 -.971E+02   -.384E+02 0.940E+02 0.125E+03   -.192E+01 -.189E+02 -.274E+02   0.931E-04 -.589E-05 0.237E-03
   -.415E+02 -.833E+02 0.112E+03   0.583E+02 0.938E+02 -.139E+03   -.168E+02 -.104E+02 0.273E+02   0.690E-04 -.115E-03 0.807E-04
   -.459E+02 -.840E+02 0.107E+03   0.629E+02 0.942E+02 -.133E+03   -.169E+02 -.101E+02 0.261E+02   0.582E-04 -.944E-04 0.451E-03
   -.379E+02 -.638E+02 0.980E+02   0.550E+02 0.720E+02 -.127E+03   -.171E+02 -.822E+01 0.291E+02   0.148E-03 0.160E-04 -.718E-03
   0.417E+02 0.798E+02 -.102E+03   -.589E+02 -.895E+02 0.130E+03   0.172E+02 0.966E+01 -.282E+02   -.682E-04 0.440E-04 0.405E-03
   0.396E+02 0.700E+02 -.113E+03   -.566E+02 -.796E+02 0.140E+03   0.169E+02 0.957E+01 -.268E+02   -.123E-03 -.271E-04 -.247E-03
   0.449E+02 0.725E+02 -.971E+02   -.622E+02 -.803E+02 0.125E+03   0.173E+02 0.777E+01 -.274E+02   -.379E-04 0.834E-04 0.225E-03
   -.947E+02 -.354E+01 0.108E+03   0.112E+03 -.601E+01 -.135E+03   -.172E+02 0.953E+01 0.267E+02   -.249E-04 -.863E-04 -.164E-03
   -.814E+02 -.908E-01 0.992E+02   0.982E+02 -.991E+01 -.126E+03   -.167E+02 0.997E+01 0.266E+02   0.948E-04 -.103E-03 0.175E-03
   -.106E+03 -.102E+02 0.106E+03   0.125E+03 0.175E+01 -.133E+03   -.186E+02 0.844E+01 0.274E+02   -.670E-04 -.796E-04 -.369E-03
   0.907E+02 0.220E+01 -.987E+02   -.108E+03 0.809E+01 0.126E+03   0.168E+02 -.103E+02 -.274E+02   0.342E-04 0.937E-04 0.249E-04
   0.773E+02 0.113E+01 -.109E+03   -.939E+02 0.900E+01 0.137E+03   0.165E+02 -.101E+02 -.287E+02   -.801E-04 0.105E-03 0.640E-03
   0.106E+03 0.546E+01 -.111E+03   -.124E+03 0.371E+01 0.137E+03   0.179E+02 -.915E+01 -.259E+02   0.907E-04 0.109E-03 -.513E-03
   0.504E+02 -.803E+02 0.108E+03   -.508E+02 0.100E+03 -.135E+03   0.334E+00 -.196E+02 0.267E+02   0.790E-04 0.165E-04 -.157E-03
   0.408E+02 -.704E+02 0.992E+02   -.405E+02 0.900E+02 -.126E+03   -.261E+00 -.195E+02 0.266E+02   0.471E-04 0.144E-03 0.163E-03
   0.619E+02 -.868E+02 0.106E+03   -.639E+02 0.107E+03 -.133E+03   0.200E+01 -.203E+02 0.274E+02   0.107E-03 -.203E-04 -.373E-03
   -.473E+02 0.774E+02 -.987E+02   0.467E+02 -.972E+02 0.126E+03   0.505E+00 0.197E+02 -.274E+02   -.922E-04 -.197E-04 0.359E-04
   -.396E+02 0.664E+02 -.109E+03   0.391E+02 -.858E+02 0.137E+03   0.480E+00 0.194E+02 -.287E+02   -.503E-04 -.125E-03 0.629E-03
   -.577E+02 0.889E+02 -.111E+03   0.587E+02 -.109E+03 0.137E+03   -.103E+01 0.201E+02 -.259E+02   -.138E-03 0.205E-04 -.507E-03
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   0.406E+02 0.705E+02 0.992E+02   -.577E+02 -.800E+02 -.126E+03   0.170E+02 0.952E+01 0.266E+02   -.123E-03 -.296E-04 0.178E-03
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 -----------------------------------------------------------------------------------------------
   0.192E-02 0.112E-02 -.746E+02   0.534E-12 0.123E-12 0.995E-13   -.184E-02 -.108E-02 0.746E+02   0.465E-04 -.346E-05 -.213E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84443      0.68278      0.42905        -0.055042      0.020300     -0.102808
      2.84477      0.68775      7.33565        -0.061533      0.019054     -0.096689
      2.93771      0.73855     14.22133        -0.036359      0.023938     -0.097980
      1.89772      7.56431      6.38114         0.041111     -0.026899      0.097755
      1.83091      7.57825     13.29020         0.056207     -0.032028      0.104924
      1.82807      7.52713     20.22512         0.035967     -0.027899      0.106025
      7.53863      2.12196      0.42905         0.009939     -0.057811     -0.102794
      7.53417      2.11977      7.33565         0.014234     -0.062839     -0.096736
      7.44367      2.17485     14.22133        -0.002575     -0.043457     -0.098032
     -2.72365      6.13373      6.38114         0.002722      0.049014      0.097744
     -2.70230      6.06887     13.29022        -0.000363      0.064701      0.104912
     -2.65663      6.09199     20.22512         0.006137      0.045100      0.105993
      3.94517      5.46767      0.42905         0.045121      0.037523     -0.102814
      3.94930      5.46490      7.33565         0.047299      0.043745     -0.096750
      3.94684      5.35899     14.22132         0.038912      0.019520     -0.098040
      0.82595      2.84679      6.38114        -0.043836     -0.022169      0.097769
      0.87142      2.89770     13.29022        -0.055844     -0.032647      0.104889
      0.82857      2.92572     20.22512        -0.042133     -0.017221      0.106007
      1.92928      7.58372      3.88198         0.053299     -0.021456     -0.099395
      1.82966      7.57415     10.77791         0.054298     -0.029653     -0.100491
      1.98412      7.62241     17.73288         0.063103     -0.024148     -0.084504
      2.88504      0.71325      2.92747        -0.040579      0.026067      0.099709
      2.89752      0.71619      9.83415        -0.034648      0.027741      0.096723
      2.80890      0.66871     16.71549        -0.064122      0.023189      0.089821
     -2.75624      6.15136      3.88197        -0.008073      0.056886     -0.099411
     -2.69815      6.06988     10.77791        -0.001484      0.061797     -0.100497
     -2.81720      6.17951     17.73289        -0.010634      0.066695     -0.084503
      7.49195      2.14188      2.92747        -0.002265     -0.048160      0.099730
      7.48317      2.15123      9.83415        -0.006738     -0.043904      0.096804
      7.56856      2.09821     16.71549         0.011974     -0.067168      0.089896
      0.82698      2.80976      3.88197        -0.045248     -0.035435     -0.099386
      0.86850      2.90079     10.77791        -0.052813     -0.032182     -0.100528
      0.83306      2.74289     17.73289        -0.052427     -0.042551     -0.084471
      3.95126      5.41728      2.92747         0.042833      0.022110      0.099729
      3.94755      5.40500      9.83415         0.041373      0.016118      0.096820
      3.95075      5.50549     16.71548         0.052138      0.043947      0.089838
     -0.85370      4.03214      1.67684         0.077506      0.073794      0.003268
     -0.85067      4.02721      8.57308         0.077088      0.073650      0.001890
     -0.83907      4.01735     15.48692         0.077307      0.074845     -0.003083
      5.62631      4.24456      5.12509        -0.078809     -0.071938     -0.004730
      5.66431      4.18992     12.03285        -0.082717     -0.082377      0.001785
      5.62019      4.24657     18.97210        -0.081377     -0.071436      0.007681
      1.71100      5.51701      1.67684        -0.102644      0.030215      0.003260
      1.71374      5.52210      8.57308        -0.102376      0.029950      0.001891
      1.71646      5.53711     15.48689        -0.103409      0.029460     -0.003021
      3.06311      2.75025      5.12509         0.101689     -0.032280     -0.004720
      3.09143      2.81051     12.03287         0.112731     -0.030486      0.001772
      3.06441      2.74393     18.97211         0.102573     -0.034746      0.007682
     -0.85728      6.99567      1.67684         0.025131     -0.104000      0.003265
     -0.86307      6.99551      8.57308         0.025163     -0.103497      0.001883
     -0.87741      6.99036     15.48690         0.026162     -0.104269     -0.003010
      5.63882      1.27761      5.12509        -0.022880      0.104187     -0.004731
      5.57247      1.27202     12.03286        -0.029958      0.112830      0.001765
      5.64361      1.28189     18.97210        -0.021161      0.106164      0.007690
      5.01577      1.03571      1.65250         0.107811      0.046406     -0.001275
      5.02295      1.03133      8.54073         0.105897      0.046498     -0.013521
      5.02742      1.01894     15.57448         0.107085      0.041822      0.016313
     -0.23874      7.23955      5.10562        -0.107584     -0.042975     -0.002702
     -0.30636      7.22767     12.03308        -0.105778     -0.056003     -0.000098
     -0.24706      7.24956     18.86484        -0.108722     -0.039535     -0.012617
      6.14732      3.82593      1.65250        -0.094076      0.070132     -0.001282
      6.14753      3.83434      8.54074        -0.093064      0.068344     -0.013518
      6.15600      3.84441     15.57448        -0.089708      0.071731      0.016317
     -1.37418      4.44587      5.10563         0.091049     -0.071692     -0.002719
     -1.33010      4.39324     12.03305         0.101380     -0.063602     -0.000086
     -1.37871      4.43366     18.86482         0.088552     -0.074377     -0.012625
      3.16516      3.41077      1.65250        -0.013722     -0.116571     -0.001285
      3.15776      3.40674      8.54073        -0.012670     -0.114712     -0.013509
      3.14478      3.40907     15.57449        -0.017254     -0.113617      0.016328
      1.61293      4.85940      5.10563         0.016566      0.114703     -0.002723
      1.63644      4.92390     12.03307         0.004418      0.119610     -0.000106
      1.62578      4.86158     18.86482         0.020104      0.113928     -0.012627
      0.00001      0.00000      1.88916        -0.000002      0.000004      0.016945
     -4.77607      8.27241      8.91061        -0.000009     -0.000002      0.008740
      4.77607      8.27241     15.03742        -0.000004     -0.000006     -0.022121
      0.00001      0.00000      5.35467        -0.000007      0.000001      0.006213
     -4.77607      8.27240     12.01935        -0.000020     -0.000014      0.014014
      0.00000      0.00001     19.32461        -0.000008     -0.000010      0.012164
      1.19908      2.08283      1.65962        -0.002048      0.005010     -0.000319
      1.19099      2.05402      8.62748        -0.002175      0.003038      0.007488
      1.17965      2.02528     15.44174        -0.003155     -0.002499     -0.006908
      3.57633      6.19633      5.13812         0.002049     -0.003613      0.002294
      3.63423      6.35282     12.03311         0.011203      0.000784      0.000506
      3.59288      6.22775     18.92021         0.001313     -0.002146     -0.004881
      2.37277      8.26942      1.65962        -0.003321     -0.004241     -0.000321
      7.17784      0.00442      8.62748        -0.001539     -0.003400      0.007457
      7.20837      0.00895     15.44174         0.003781     -0.001469     -0.006896
     -2.37826      8.27144      5.13812         0.002095      0.003569      0.002292
     -2.54274      8.24333     12.03311        -0.006272      0.009311      0.000513
     -2.41374      8.27007     18.92022         0.001189      0.002201     -0.004891
     -3.57183      6.19258      1.65962         0.005331     -0.000757     -0.000296
      5.95942      6.21398      8.62748         0.003715      0.000367      0.007466
      5.94020      6.23815     15.44174        -0.000607      0.004029     -0.006889
     -1.19806      2.07705      5.13812        -0.004160      0.000035      0.002294
     -1.09150      1.94865     12.03311        -0.004893     -0.010063      0.000499
     -1.17915      2.04702     18.92021        -0.002501     -0.000073     -0.004891
      0.00000      5.51494      6.88476        -0.000013     -0.000006      0.013843
     -0.00002      5.51492     13.74011         0.000016      0.000008     -0.001410
     -0.00000      5.51493     20.64872         0.000005      0.000012      0.008055
      4.77608      2.75747      6.85764         0.000000      0.000013      0.001647
      4.77607      2.75748     13.74821        -0.000014     -0.000009     -0.022597
      4.77608      2.75747     20.66041        -0.000007      0.000004     -0.005899
      4.77608      2.75747      3.41207         0.000006      0.000007      0.006416
      4.77607      2.75747     10.33473        -0.000018      0.000002      0.018013
      4.77607      2.75746     17.23280         0.000013      0.000010     -0.006477
      0.00000      5.51494      3.38736        -0.000002     -0.000004     -0.001401
     -0.00000      5.51494     10.31962         0.000001      0.000013      0.002361
      0.00000      5.51494     17.15127         0.000007     -0.000010     -0.010097
      3.66681      0.25012      1.67150        -0.003169     -0.008272      0.001448
      3.67204      0.25190      8.57996        -0.000809     -0.007958      0.000981
      3.67256      0.25032     15.49081        -0.001450     -0.008515      0.000413
      1.11183      8.02191      5.12926         0.003686      0.007844      0.000207
      1.03312      8.01922     12.03394        -0.002243      0.007348     -0.000672
      1.10549      8.02395     18.94310         0.004007      0.008247     -0.004117
      7.50215      3.05048      1.67150         0.008713      0.001383      0.001419
      7.49799      3.05413      8.57996         0.007216      0.003303      0.000932
      7.49907      3.05536     15.49082         0.008180      0.003175      0.000453
     -2.72700      5.22433      5.12926        -0.008688     -0.000691      0.000235
     -2.68533      5.15750     12.03394        -0.005329     -0.005595     -0.000685
     -2.72562      5.21782     18.94310        -0.008992     -0.000676     -0.004054
      3.15929      4.97181      1.67149        -0.005589      0.006875      0.001456
      3.15821      4.96639      8.57996        -0.006395      0.004491      0.000911
      3.15658      4.96673     15.49081        -0.006754      0.005426      0.000460
      1.61519      3.29859      5.12926         0.004975     -0.007121      0.000198
      1.65220      3.36810     12.03395         0.007467     -0.001787     -0.000609
      1.62012      3.30305     18.94310         0.004976     -0.007552     -0.004134
      0.00000      0.00000      6.33407         0.000005     -0.000002     -0.020345
      4.77608      8.27240     14.03521        -0.000004      0.000009      0.036938
      0.00000      0.00001     20.30266        -0.000007      0.000002     -0.015566
     -4.77607      8.27241      2.86800        -0.000001      0.000001     -0.015652
      0.00000      0.00000      9.91032         0.000002     -0.000003     -0.031208
 -----------------------------------------------------------------------------------
    total drift:                                0.000126      0.000035      0.004769


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.12363798 eV

  energy  without entropy=     -926.12363798  energy(sigma->0) =     -926.12363798
 


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


    POTLOK:  cpu time    0.04: real time    0.05


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


 stress matrix after NEB project (eV)
    -35.67448     -0.00092     -0.00019
     -0.00092    -35.67658     -0.00019
     -0.00019     -0.00019    -39.95069
  FORCES: max atom, RMS     0.123264    0.084346
  FORCE total and by dimension    0.965382    0.119610
  Stress total and by dimension   64.354831   39.950689
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.180E-01   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


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

 real space projection operators:
  total allocation   :      61207.55 KBytes
  max/ min on nodes  :       5726.59       4775.12

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   43.57: real time   44.01


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.79: real time    1.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.88: real time    1.88

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.7448260E-02  (-0.1977644E+00)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8101317 magnetization 

 Broyden mixing:
  rms(total) = 0.11449E+00    rms(broyden)= 0.11446E+00
  rms(prec ) = 0.11495E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.00985361
  -Hartree energ DENC   =    -17301.40483448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81804598
  PAW double counting   =    102472.49575535  -102468.16685888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8030.09271808
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13108564 eV

  energy without entropy =     -926.13108564  energy(sigma->0) =     -926.13108564


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




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


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

 eigenvalue-minimisations  :  4177
 total energy-change (2. order) :-0.3608195E-02  (-0.5951725E-02)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8228072 magnetization 

 Broyden mixing:
  rms(total) = 0.20875E-01    rms(broyden)= 0.20814E-01
  rms(prec ) = 0.21888E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1222
  1.1222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.00985361
  -Hartree energ DENC   =    -17297.47485979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54529669
  PAW double counting   =    102016.56280025  -102012.22548197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8033.76197348
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13469383 eV

  energy without entropy =     -926.13469383  energy(sigma->0) =     -926.13469383


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.27

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) : 0.1337073E-02  (-0.2726813E-03)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8139634 magnetization 

 Broyden mixing:
  rms(total) = 0.88048E-02    rms(broyden)= 0.87929E-02
  rms(prec ) = 0.92076E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4187
  1.0297  1.8077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.00985361
  -Hartree energ DENC   =    -17297.21888343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54960786
  PAW double counting   =    101939.50036678  -101935.08011017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.10386227
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13335676 eV

  energy without entropy =     -926.13335676  energy(sigma->0) =     -926.13335676


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4489
 total energy-change (2. order) : 0.1181990E-03  (-0.1528712E-03)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8047624 magnetization 

 Broyden mixing:
  rms(total) = 0.39200E-02    rms(broyden)= 0.39149E-02
  rms(prec ) = 0.40118E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5112
  2.0776  1.2280  1.2280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.00985361
  -Hartree energ DENC   =    -17297.11337288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55694094
  PAW double counting   =    101886.17135452  -101881.65044031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.31724530
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13323856 eV

  energy without entropy =     -926.13323856  energy(sigma->0) =     -926.13323856


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




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


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

 eigenvalue-minimisations  :  4935
 total energy-change (2. order) : 0.1130563E-04  (-0.1043356E-04)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8067219 magnetization 

 Broyden mixing:
  rms(total) = 0.12372E-02    rms(broyden)= 0.12364E-02
  rms(prec ) = 0.12813E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4529
  2.3581  1.6087  1.0815  0.7633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.00985361
  -Hartree energ DENC   =    -17296.84905985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53565303
  PAW double counting   =    101858.39040694  -101853.82334821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.60640364
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13322725 eV

  energy without entropy =     -926.13322725  energy(sigma->0) =     -926.13322725


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.92: real time    0.92
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.46

 eigenvalue-minimisations  :  5049
 total energy-change (2. order) :-0.3367051E-05  (-0.2507427E-05)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8076573 magnetization 

 Broyden mixing:
  rms(total) = 0.93554E-03    rms(broyden)= 0.93546E-03
  rms(prec ) = 0.96830E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4413
  2.2623  1.5956  0.9992  1.1748  1.1748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.00985361
  -Hartree energ DENC   =    -17296.90221935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53799490
  PAW double counting   =    101849.16907839  -101844.58271902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.57489001
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13323062 eV

  energy without entropy =     -926.13323062  energy(sigma->0) =     -926.13323062


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.36

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.9121140E-06  (-0.1338019E-05)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8063926 magnetization 

 Broyden mixing:
  rms(total) = 0.24551E-03    rms(broyden)= 0.24520E-03
  rms(prec ) = 0.25355E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4966
  2.4142  2.1722  0.9485  1.0519  1.1963  1.1963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.00985361
  -Hartree energ DENC   =    -17297.02555881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54697025
  PAW double counting   =    101851.96970876  -101847.37959197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.46428241
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13322971 eV

  energy without entropy =     -926.13322971  energy(sigma->0) =     -926.13322971


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.65: real time    0.65
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.20

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.1085456E-05  (-0.3980727E-06)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8068120 magnetization 

 Broyden mixing:
  rms(total) = 0.25279E-03    rms(broyden)= 0.25276E-03
  rms(prec ) = 0.26530E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5368
  2.9126  2.1002  1.3145  1.3145  1.2212  0.9474  0.9474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.00985361
  -Hartree energ DENC   =    -17296.99446692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54420931
  PAW double counting   =    101850.88677689  -101846.28897370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.50030084
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13323079 eV

  energy without entropy =     -926.13323079  energy(sigma->0) =     -926.13323079


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.51: real time    0.52
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.01: real time    1.02

 eigenvalue-minimisations  :  2642
 total energy-change (2. order) : 0.1601147E-06  (-0.1242467E-06)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8068120 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.00985361
  -Hartree energ DENC   =    -17296.99760936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54458684
  PAW double counting   =    101851.61506535  -101847.01308940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.50170853
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13323063 eV

  energy without entropy =     -926.13323063  energy(sigma->0) =     -926.13323063


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




 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 -71.7480       2 -71.5055       3 -71.3507       4 -71.6112       5 -71.2460
       6 -71.6790       7 -71.7480       8 -71.5055       9 -71.3507      10 -71.6112
      11 -71.2460      12 -71.6790      13 -71.7480      14 -71.5055      15 -71.3507
      16 -71.6112      17 -71.2460      18 -71.6790      19 -71.7075      20 -71.2503
      21 -71.6308      22 -71.7268      23 -71.3584      24 -71.4947      25 -71.7075
      26 -71.2503      27 -71.6308      28 -71.7268      29 -71.3584      30 -71.4947
      31 -71.7075      32 -71.2503      33 -71.6308      34 -71.7268      35 -71.3584
      36 -71.4947      37 -71.9672      38 -71.6743      39 -71.6888      40 -71.9078
      41 -71.4200      42 -71.9168      43 -71.9672      44 -71.6743      45 -71.6888
      46 -71.9078      47 -71.4200      48 -71.9168      49 -71.9672      50 -71.6743
      51 -71.6888      52 -71.9078      53 -71.4200      54 -71.9168      55 -71.9689
      56 -71.6533      57 -71.6505      58 -71.8945      59 -71.3544      60 -71.8867
      61 -71.9689      62 -71.6533      63 -71.6505      64 -71.8945      65 -71.3545
      66 -71.8867      67 -71.9689      68 -71.6533      69 -71.6505      70 -71.8945
      71 -71.3544      72 -71.8867      73 -71.4743      74 -70.7844      75 -70.6534
      76 -71.3830      77 -68.8004      78 -71.2989      79 -44.9037      80 -44.5582
      81 -44.5512      82 -44.8039      83 -43.9561      84 -44.8104      85 -44.9037
      86 -44.5582      87 -44.5512      88 -44.8039      89 -43.9561      90 -44.8104
      91 -44.9037      92 -44.5582      93 -44.5512      94 -44.8039      95 -43.9561
      96 -44.8104      97 -44.9971      98 -44.6425      99 -45.2067     100 -44.9141
     101 -44.7611     102 -45.0768     103 -45.1464     104 -44.6990     105 -44.9535
     106 -45.0924     107 -44.6435     108 -44.9571     109 -86.8081     110 -86.5037
     111 -86.5029     112 -86.7363     113 -86.2737     114 -86.7349     115 -86.8081
     116 -86.5037     117 -86.5029     118 -86.7363     119 -86.2737     120 -86.7349
     121 -86.8081     122 -86.5037     123 -86.5029     124 -86.7363     125 -86.2737
     126 -86.7349     127 -36.1034     128 -34.6460     129 -35.9904     130 -36.2016
     131 -34.8737
 
 
 
 E-fermi :   3.2558     XC(G=0): -10.0086     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3138      2.00000
      2     -36.2624      2.00000
      3     -36.2120      2.00000
      4     -36.1991      2.00000
      5     -36.1121      2.00000
      6     -36.0807      2.00000
      7     -36.0751      2.00000
      8     -36.0361      2.00000
      9     -36.0303      2.00000
     10     -36.0278      2.00000
     11     -36.0277      2.00000
     12     -35.9361      2.00000
     13     -35.9331      2.00000
     14     -35.9330      2.00000
     15     -35.9324      2.00000
     16     -35.9297      2.00000
     17     -35.9297      2.00000
     18     -35.8727      2.00000
     19     -35.8145      2.00000
     20     -35.7709      2.00000
     21     -35.7553      2.00000
     22     -35.6852      2.00000
     23     -35.6823      2.00000
     24     -35.6823      2.00000
     25     -35.6767      2.00000
     26     -35.6733      2.00000
     27     -35.6733      2.00000
     28     -35.0972      2.00000
     29     -35.0905      2.00000
     30     -35.0905      2.00000
     31     -18.5327      2.00000
     32     -18.4850      2.00000
     33     -18.4850      2.00000
     34     -18.4417      2.00000
     35     -18.4038      2.00000
     36     -18.3926      2.00000
     37     -18.3926      2.00000
     38     -18.3318      2.00000
     39     -18.3318      2.00000
     40     -18.2130      2.00000
     41     -18.2027      2.00000
     42     -18.1476      2.00000
     43     -18.1476      2.00000
     44     -18.1412      2.00000
     45     -18.1411      2.00000
     46     -18.0049      2.00000
     47     -17.9037      2.00000
     48     -17.9037      2.00000
     49     -17.7350      2.00000
     50     -17.5609      2.00000
     51     -17.5037      2.00000
     52     -17.4695      2.00000
     53     -17.4695      2.00000
     54     -17.4433      2.00000
     55     -17.4284      2.00000
     56     -17.4093      2.00000
     57     -17.4093      2.00000
     58     -17.3591      2.00000
     59     -17.3523      2.00000
     60     -17.3523      2.00000
     61     -17.3102      2.00000
     62     -17.2999      2.00000
     63     -17.2999      2.00000
     64     -17.2834      2.00000
     65     -17.2834      2.00000
     66     -17.2818      2.00000
     67     -17.2553      2.00000
     68     -17.2553      2.00000
     69     -17.2478      2.00000
     70     -17.2265      2.00000
     71     -17.2133      2.00000
     72     -17.1888      2.00000
     73     -17.1888      2.00000
     74     -17.1745      2.00000
     75     -17.1745      2.00000
     76     -17.1410      2.00000
     77     -17.1349      2.00000
     78     -17.1349      2.00000
     79     -17.1328      2.00000
     80     -17.1276      2.00000
     81     -17.1276      2.00000
     82     -17.1101      2.00000
     83     -17.0885      2.00000
     84     -17.0885      2.00000
     85     -17.0822      2.00000
     86     -17.0822      2.00000
     87     -17.0595      2.00000
     88     -17.0595      2.00000
     89     -17.0458      2.00000
     90     -17.0458      2.00000
     91     -17.0250      2.00000
     92     -17.0160      2.00000
     93     -17.0044      2.00000
     94     -16.9960      2.00000
     95     -16.9960      2.00000
     96     -16.9880      2.00000
     97     -16.9479      2.00000
     98     -16.9479      2.00000
     99     -16.9418      2.00000
    100     -16.9307      2.00000
    101     -16.9299      2.00000
    102     -16.9299      2.00000
    103     -16.8889      2.00000
    104     -16.8883      2.00000
    105     -16.8883      2.00000
    106     -16.8701      2.00000
    107     -16.8701      2.00000
    108     -16.8618      2.00000
    109     -16.8485      2.00000
    110     -16.8485      2.00000
    111     -16.8338      2.00000
    112     -16.8338      2.00000
    113     -16.8220      2.00000
    114     -16.8092      2.00000
    115     -16.8092      2.00000
    116     -16.8003      2.00000
    117     -16.8003      2.00000
    118     -16.7874      2.00000
    119     -16.7766      2.00000
    120     -16.7765      2.00000
    121     -16.7273      2.00000
    122     -16.6891      2.00000
    123     -16.6891      2.00000
    124     -16.6614      2.00000
    125     -16.6105      2.00000
    126     -16.6105      2.00000
    127     -16.6028      2.00000
    128     -16.5722      2.00000
    129     -16.5722      2.00000
    130     -16.3770      2.00000
    131     -16.2803      2.00000
    132     -16.2803      2.00000
    133     -16.2650      2.00000
    134     -16.2633      2.00000
    135     -16.2632      2.00000
    136     -16.2153      2.00000
    137     -16.0813      2.00000
    138     -16.0813      2.00000
    139     -15.7455      2.00000
    140     -15.6365      2.00000
    141     -15.6365      2.00000
    142     -15.5572      2.00000
    143     -15.5496      2.00000
    144     -15.5496      2.00000
    145     -15.5320      2.00000
    146     -15.5320      2.00000
    147     -15.5058      2.00000
    148     -15.4565      2.00000
    149     -15.4414      2.00000
    150     -15.4414      2.00000
    151     -15.4212      2.00000
    152     -15.4212      2.00000
    153     -15.4079      2.00000
    154     -15.3859      2.00000
    155     -15.3859      2.00000
    156     -15.3831      2.00000
    157     -15.3416      2.00000
    158     -15.3170      2.00000
    159     -15.3170      2.00000
    160     -15.3038      2.00000
    161     -15.3038      2.00000
    162     -15.2937      2.00000
    163     -15.2854      2.00000
    164     -15.2749      2.00000
    165     -15.2749      2.00000
    166     -15.2688      2.00000
    167     -15.2688      2.00000
    168     -15.2498      2.00000
    169     -15.2198      2.00000
    170     -15.2198      2.00000
    171     -15.2036      2.00000
    172     -15.1435      2.00000
    173     -15.1435      2.00000
    174     -15.1346      2.00000
    175     -15.1081      2.00000
    176     -15.1081      2.00000
    177     -15.0795      2.00000
    178     -15.0770      2.00000
    179     -15.0663      2.00000
    180     -15.0663      2.00000
    181     -15.0509      2.00000
    182     -15.0116      2.00000
    183     -15.0042      2.00000
    184     -15.0042      2.00000
    185     -14.9703      2.00000
    186     -14.9703      2.00000
    187     -14.9520      2.00000
    188     -14.9372      2.00000
    189     -14.8743      2.00000
    190     -14.8378      2.00000
    191     -14.8378      2.00000
    192     -14.8156      2.00000
    193     -14.8156      2.00000
    194     -14.8141      2.00000
    195     -14.7897      2.00000
    196     -14.2946      2.00000
    197     -14.1624      2.00000
    198     -10.9466      2.00000
    199      -5.4829      2.00000
    200      -5.2887      2.00000
    201      -5.1738      2.00000
    202      -5.1715      2.00000
    203      -5.1715      2.00000
    204      -5.0502      2.00000
    205      -5.0502      2.00000
    206      -5.0397      2.00000
    207      -5.0397      2.00000
    208      -5.0155      2.00000
    209      -4.9465      2.00000
    210      -4.8399      2.00000
    211      -4.8399      2.00000
    212      -4.8073      2.00000
    213      -4.8073      2.00000
    214      -4.6956      2.00000
    215      -4.5948      2.00000
    216      -4.5948      2.00000
    217      -3.2816      2.00000
    218      -3.2740      2.00000
    219      -3.2740      2.00000
    220      -3.2523      2.00000
    221      -3.1819      2.00000
    222      -3.1819      2.00000
    223      -3.1609      2.00000
    224      -3.1609      2.00000
    225      -3.1192      2.00000
    226      -3.1119      2.00000
    227      -2.9930      2.00000
    228      -2.9879      2.00000
    229      -2.9879      2.00000
    230      -2.9645      2.00000
    231      -2.9645      2.00000
    232      -2.9622      2.00000
    233      -2.9092      2.00000
    234      -2.8859      2.00000
    235      -2.8859      2.00000
    236      -2.8649      2.00000
    237      -2.8222      2.00000
    238      -2.8069      2.00000
    239      -2.8069      2.00000
    240      -2.8033      2.00000
    241      -2.7926      2.00000
    242      -2.7926      2.00000
    243      -2.7701      2.00000
    244      -2.6949      2.00000
    245      -2.6949      2.00000
    246      -2.6882      2.00000
    247      -2.6882      2.00000
    248      -2.6648      2.00000
    249      -2.6648      2.00000
    250      -2.6609      2.00000
    251      -2.6176      2.00000
    252      -2.6142      2.00000
    253      -2.6142      2.00000
    254      -2.5998      2.00000
    255      -2.5801      2.00000
    256      -2.5687      2.00000
    257      -2.5325      2.00000
    258      -2.5325      2.00000
    259      -2.5067      2.00000
    260      -2.4891      2.00000
    261      -2.4891      2.00000
    262      -2.4244      2.00000
    263      -2.4244      2.00000
    264      -2.4142      2.00000
    265      -2.4142      2.00000
    266      -2.3921      2.00000
    267      -2.3188      2.00000
    268      -2.2559      2.00000
    269      -2.2472      2.00000
    270      -2.2472      2.00000
    271      -2.1736      2.00000
    272      -2.1736      2.00000
    273      -2.0916      2.00000
    274      -1.8575      2.00000
    275      -1.7549      2.00000
    276      -1.2998      2.00000
    277      -1.2869      2.00000
    278      -1.1565      2.00000
    279      -1.1053      2.00000
    280      -1.0464      2.00000
    281      -1.0464      2.00000
    282      -0.9863      2.00000
    283      -0.9863      2.00000
    284      -0.9729      2.00000
    285      -0.9454      2.00000
    286      -0.8916      2.00000
    287      -0.8737      2.00000
    288      -0.8300      2.00000
    289      -0.8300      2.00000
    290      -0.7712      2.00000
    291      -0.7527      2.00000
    292      -0.7310      2.00000
    293      -0.7310      2.00000
    294      -0.6932      2.00000
    295      -0.6932      2.00000
    296      -0.6751      2.00000
    297      -0.6751      2.00000
    298      -0.6511      2.00000
    299      -0.6511      2.00000
    300      -0.6427      2.00000
    301      -0.6224      2.00000
    302      -0.5993      2.00000
    303      -0.5993      2.00000
    304      -0.5385      2.00000
    305      -0.5385      2.00000
    306      -0.5166      2.00000
    307      -0.5166      2.00000
    308      -0.5013      2.00000
    309      -0.5013      2.00000
    310      -0.4643      2.00000
    311      -0.4499      2.00000
    312      -0.4004      2.00000
    313      -0.3860      2.00000
    314      -0.3860      2.00000
    315      -0.3791      2.00000
    316      -0.3738      2.00000
    317      -0.3738      2.00000
    318      -0.3553      2.00000
    319      -0.3553      2.00000
    320      -0.3159      2.00000
    321      -0.3159      2.00000
    322      -0.2603      2.00000
    323      -0.2603      2.00000
    324      -0.1998      2.00000
    325      -0.1695      2.00000
    326      -0.1695      2.00000
    327      -0.1259      2.00000
    328      -0.1182      2.00000
    329      -0.1182      2.00000
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    331      -0.0834      2.00000
    332      -0.0834      2.00000
    333      -0.0410      2.00000
    334      -0.0410      2.00000
    335      -0.0312      2.00000
    336       0.0245      2.00000
    337       0.0245      2.00000
    338       0.0388      2.00000
    339       0.0388      2.00000
    340       0.0405      2.00000
    341       0.0630      2.00000
    342       0.1014      2.00000
    343       0.1014      2.00000
    344       0.1407      2.00000
    345       0.1576      2.00000
    346       0.1669      2.00000
    347       0.1669      2.00000
    348       0.1818      2.00000
    349       0.1863      2.00000
    350       0.1863      2.00000
    351       0.2085      2.00000
    352       0.3041      2.00000
    353       0.3122      2.00000
    354       0.3123      2.00000
    355       0.3349      2.00000
    356       0.3349      2.00000
    357       0.3470      2.00000
    358       0.3828      2.00000
    359       0.3828      2.00000
    360       0.4345      2.00000
    361       0.4345      2.00000
    362       0.5755      2.00000
    363       0.6941      2.00000
    364       0.6942      2.00000
    365       0.7039      2.00000
    366       0.7039      2.00000
    367       0.7080      2.00000
    368       0.7842      2.00000
    369       0.7842      2.00000
    370       0.8096      2.00000
    371       0.8096      2.00000
    372       0.8826      2.00000
    373       0.9824      2.00000
    374       1.0252      2.00000
    375       1.0252      2.00000
    376       1.0427      2.00000
    377       1.0428      2.00000
    378       1.0625      2.00000
    379       1.0707      2.00000
    380       1.0945      2.00000
    381       1.0945      2.00000
    382       1.1203      2.00000
    383       1.1203      2.00000
    384       1.1619      2.00000
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    522       9.9586      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.2624      2.00000
      3     -36.2120      2.00000
      4     -36.1991      2.00000
      5     -36.1121      2.00000
      6     -36.0807      2.00000
      7     -36.0751      2.00000
      8     -36.0361      2.00000
      9     -36.0304      2.00000
     10     -36.0277      2.00000
     11     -36.0277      2.00000
     12     -35.9362      2.00000
     13     -35.9330      2.00000
     14     -35.9330      2.00000
     15     -35.9324      2.00000
     16     -35.9297      2.00000
     17     -35.9297      2.00000
     18     -35.8727      2.00000
     19     -35.8145      2.00000
     20     -35.7709      2.00000
     21     -35.7553      2.00000
     22     -35.6853      2.00000
     23     -35.6823      2.00000
     24     -35.6822      2.00000
     25     -35.6767      2.00000
     26     -35.6733      2.00000
     27     -35.6733      2.00000
     28     -35.0972      2.00000
     29     -35.0905      2.00000
     30     -35.0905      2.00000
     31     -18.5453      2.00000
     32     -18.4895      2.00000
     33     -18.4677      2.00000
     34     -18.4551      2.00000
     35     -18.4302      2.00000
     36     -18.3985      2.00000
     37     -18.3500      2.00000
     38     -18.3479      2.00000
     39     -18.3043      2.00000
     40     -18.2392      2.00000
     41     -18.2335      2.00000
     42     -18.1561      2.00000
     43     -18.1529      2.00000
     44     -18.1151      2.00000
     45     -18.1026      2.00000
     46     -18.0239      2.00000
     47     -17.9419      2.00000
     48     -17.8799      2.00000
     49     -17.6071      2.00000
     50     -17.5927      2.00000
     51     -17.5016      2.00000
     52     -17.4753      2.00000
     53     -17.4683      2.00000
     54     -17.4504      2.00000
     55     -17.4274      2.00000
     56     -17.4082      2.00000
     57     -17.3814      2.00000
     58     -17.3586      2.00000
     59     -17.3489      2.00000
     60     -17.3447      2.00000
     61     -17.3312      2.00000
     62     -17.3190      2.00000
     63     -17.3077      2.00000
     64     -17.3000      2.00000
     65     -17.2924      2.00000
     66     -17.2774      2.00000
     67     -17.2503      2.00000
     68     -17.2362      2.00000
     69     -17.2246      2.00000
     70     -17.2191      2.00000
     71     -17.2162      2.00000
     72     -17.2043      2.00000
     73     -17.1948      2.00000
     74     -17.1852      2.00000
     75     -17.1731      2.00000
     76     -17.1613      2.00000
     77     -17.1545      2.00000
     78     -17.1401      2.00000
     79     -17.1347      2.00000
     80     -17.1233      2.00000
     81     -17.1211      2.00000
     82     -17.0980      2.00000
     83     -17.0889      2.00000
     84     -17.0878      2.00000
     85     -17.0792      2.00000
     86     -17.0748      2.00000
     87     -17.0690      2.00000
     88     -17.0621      2.00000
     89     -17.0611      2.00000
     90     -17.0472      2.00000
     91     -17.0346      2.00000
     92     -17.0235      2.00000
     93     -17.0074      2.00000
     94     -16.9925      2.00000
     95     -16.9833      2.00000
     96     -16.9691      2.00000
     97     -16.9529      2.00000
     98     -16.9447      2.00000
     99     -16.9362      2.00000
    100     -16.9264      2.00000
    101     -16.9174      2.00000
    102     -16.9138      2.00000
    103     -16.9078      2.00000
    104     -16.9049      2.00000
    105     -16.8933      2.00000
    106     -16.8859      2.00000
    107     -16.8844      2.00000
    108     -16.8811      2.00000
    109     -16.8638      2.00000
    110     -16.8568      2.00000
    111     -16.8532      2.00000
    112     -16.8291      2.00000
    113     -16.8225      2.00000
    114     -16.8184      2.00000
    115     -16.8076      2.00000
    116     -16.8025      2.00000
    117     -16.7810      2.00000
    118     -16.7746      2.00000
    119     -16.7632      2.00000
    120     -16.7381      2.00000
    121     -16.7170      2.00000
    122     -16.6854      2.00000
    123     -16.6757      2.00000
    124     -16.6646      2.00000
    125     -16.6347      2.00000
    126     -16.6136      2.00000
    127     -16.6092      2.00000
    128     -16.5896      2.00000
    129     -16.5749      2.00000
    130     -16.3821      2.00000
    131     -16.2928      2.00000
    132     -16.2817      2.00000
    133     -16.2753      2.00000
    134     -16.2704      2.00000
    135     -16.2548      2.00000
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    140     -15.6747      2.00000
    141     -15.5956      2.00000
    142     -15.5705      2.00000
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    146     -15.5198      2.00000
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    148     -15.4863      2.00000
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    150     -15.4390      2.00000
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    158     -15.3192      2.00000
    159     -15.3175      2.00000
    160     -15.3077      2.00000
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    165     -15.2797      2.00000
    166     -15.2677      2.00000
    167     -15.2625      2.00000
    168     -15.2421      2.00000
    169     -15.2193      2.00000
    170     -15.2079      2.00000
    171     -15.1955      2.00000
    172     -15.1525      2.00000
    173     -15.1441      2.00000
    174     -15.1339      2.00000
    175     -15.1182      2.00000
    176     -15.1012      2.00000
    177     -15.0807      2.00000
    178     -15.0751      2.00000
    179     -15.0727      2.00000
    180     -15.0621      2.00000
    181     -15.0460      2.00000
    182     -15.0057      2.00000
    183     -14.9940      2.00000
    184     -14.9903      2.00000
    185     -14.9778      2.00000
    186     -14.9671      2.00000
    187     -14.9545      2.00000
    188     -14.9454      2.00000
    189     -14.8763      2.00000
    190     -14.8489      2.00000
    191     -14.8325      2.00000
    192     -14.8296      2.00000
    193     -14.8133      2.00000
    194     -14.7888      2.00000
    195     -14.7827      2.00000
    196     -14.2878      2.00000
    197     -14.1564      2.00000
    198     -10.9446      2.00000
    199      -5.3613      2.00000
    200      -5.2816      2.00000
    201      -5.2110      2.00000
    202      -5.1840      2.00000
    203      -5.1419      2.00000
    204      -5.1002      2.00000
    205      -5.0654      2.00000
    206      -5.0585      2.00000
    207      -5.0145      2.00000
    208      -4.9749      2.00000
    209      -4.9338      2.00000
    210      -4.8750      2.00000
    211      -4.8526      2.00000
    212      -4.8337      2.00000
    213      -4.7923      2.00000
    214      -4.7144      2.00000
    215      -4.6089      2.00000
    216      -4.5577      2.00000
    217      -3.4891      2.00000
    218      -3.4349      2.00000
    219      -3.3789      2.00000
    220      -3.2413      2.00000
    221      -3.2271      2.00000
    222      -3.1901      2.00000
    223      -3.1850      2.00000
    224      -3.1474      2.00000
    225      -3.1157      2.00000
    226      -3.1061      2.00000
    227      -3.0559      2.00000
    228      -3.0332      2.00000
    229      -3.0280      2.00000
    230      -2.9973      2.00000
    231      -2.9911      2.00000
    232      -2.9656      2.00000
    233      -2.9550      2.00000
    234      -2.9221      2.00000
    235      -2.8925      2.00000
    236      -2.8581      2.00000
    237      -2.8403      2.00000
    238      -2.8274      2.00000
    239      -2.8165      2.00000
    240      -2.8037      2.00000
    241      -2.7643      2.00000
    242      -2.7635      2.00000
    243      -2.7469      2.00000
    244      -2.7264      2.00000
    245      -2.7106      2.00000
    246      -2.6870      2.00000
    247      -2.6737      2.00000
    248      -2.6502      2.00000
    249      -2.6422      2.00000
    250      -2.6243      2.00000
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    256      -2.5498      2.00000
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    258      -2.5125      2.00000
    259      -2.4846      2.00000
    260      -2.4487      2.00000
    261      -2.4425      2.00000
    262      -2.4330      2.00000
    263      -2.4031      2.00000
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    266      -2.3145      2.00000
    267      -2.2880      2.00000
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    276      -1.2354      2.00000
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    278      -1.1159      2.00000
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    280      -1.0721      2.00000
    281      -1.0251      2.00000
    282      -0.9758      2.00000
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    284      -0.9238      2.00000
    285      -0.8880      2.00000
    286      -0.8562      2.00000
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    293      -0.7230      2.00000
    294      -0.7052      2.00000
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    297      -0.6747      2.00000
    298      -0.6591      2.00000
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    300      -0.6200      2.00000
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    314      -0.3906      2.00000
    315      -0.3834      2.00000
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    318      -0.3428      2.00000
    319      -0.3172      2.00000
    320      -0.3133      2.00000
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    333      -0.0760      2.00000
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    337      -0.0277      2.00000
    338      -0.0025      2.00000
    339       0.0094      2.00000
    340       0.0236      2.00000
    341       0.0708      2.00000
    342       0.0765      2.00000
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    344       0.1154      2.00000
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    346       0.1519      2.00000
    347       0.1592      2.00000
    348       0.1709      2.00000
    349       0.1942      2.00000
    350       0.2213      2.00000
    351       0.2402      2.00000
    352       0.2812      2.00000
    353       0.3286      2.00000
    354       0.3291      2.00000
    355       0.3548      2.00000
    356       0.4020      2.00000
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    359       0.4444      2.00000
    360       0.4775      2.00000
    361       0.5664      2.00000
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    365       0.6855      2.00000
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    367       0.7297      2.00000
    368       0.7542      2.00000
    369       0.8039      2.00000
    370       0.8763      2.00000
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    372       0.9392      2.00000
    373       0.9553      2.00000
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    375       1.0067      2.00000
    376       1.0305      2.00000
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    378       1.0369      2.00000
    379       1.0606      2.00000
    380       1.0763      2.00000
    381       1.1000      2.00000
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    400       1.3813      2.00000
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    433       7.5601      0.00000
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    522       9.9589      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3138      2.00000
      2     -36.2624      2.00000
      3     -36.2120      2.00000
      4     -36.1991      2.00000
      5     -36.1121      2.00000
      6     -36.0807      2.00000
      7     -36.0751      2.00000
      8     -36.0361      2.00000
      9     -36.0304      2.00000
     10     -36.0277      2.00000
     11     -36.0277      2.00000
     12     -35.9362      2.00000
     13     -35.9330      2.00000
     14     -35.9330      2.00000
     15     -35.9324      2.00000
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    522       9.9587      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
 12.414 -15.123   0.023  -0.067  -0.043  -0.029   0.084   0.054
-15.123  18.444  -0.029   0.085   0.054   0.037  -0.107  -0.068
  0.023  -0.029  -8.617   0.026   0.020  10.379  -0.035  -0.027
 -0.067   0.085   0.026  -8.695  -0.053  -0.035  10.482   0.070
 -0.043   0.054   0.020  -0.053  -8.646  -0.027   0.070  10.417
 -0.029   0.037  10.379  -0.035  -0.027 -12.353   0.047   0.036
  0.084  -0.107  -0.035  10.482   0.070   0.047 -12.493  -0.094
  0.054  -0.068  -0.027   0.070  10.417   0.036  -0.094 -12.406
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.085   0.254   0.163  -0.037   0.111   0.071
  0.521   0.138  -0.081   0.237   0.152  -0.020   0.061   0.039
 -0.085  -0.081   2.210  -0.039  -0.042   0.263  -0.037  -0.030
  0.254   0.237  -0.039   2.378   0.111  -0.037   0.379   0.079
  0.163   0.152  -0.042   0.111   2.259  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.037  -0.030   0.036  -0.011  -0.009
  0.111   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.071   0.039  -0.030   0.079   0.304  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.28: real time    1.28
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3154.02173  3154.02173  3154.02173
  Ewald  -16775.05501-16775.03790-15965.38416    -0.01325     0.00841     0.00363
  Hartree  5653.61320  5653.62664  5989.79281    -0.00704     0.00355     0.00090
  E(xc)   -4052.81501 -4052.81512 -4048.63639    -0.00015     0.00001    -0.00000
  Local   -2130.22840 -2130.26229 -3203.19972     0.01728    -0.01162    -0.00453
  n-local -2180.58846 -2180.58808 -2191.78699     0.00241     0.00011     0.00021
  augment  1163.48879  1163.49102  1162.82648    -0.00019    -0.00002    -0.00001
  Kinetic 15129.03666 15129.03592 15059.68621    -0.00018    -0.00052    -0.00032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.52650   -38.52809   -42.68003    -0.00112    -0.00007    -0.00012
  in kB     -37.67403   -37.67558   -41.73565    -0.00109    -0.00007    -0.00012
  external pressure =      -39.03 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
 -----------------------------------------------------------------------------------------------
   0.923E+02 0.593E+01 0.111E+03   -.110E+03 0.338E+01 -.138E+03   0.174E+02 -.931E+01 0.273E+02   0.440E-03 -.176E-03 0.535E-03
   0.952E+02 0.242E+01 0.106E+03   -.112E+03 0.719E+01 -.132E+03   0.172E+02 -.961E+01 0.261E+02   0.443E-03 -.176E-03 0.712E-03
   0.736E+02 -.774E+00 0.970E+02   -.892E+02 0.114E+02 -.126E+03   0.156E+02 -.107E+02 0.290E+02   0.356E-03 -.205E-03 0.398E-03
   -.894E+02 -.399E+01 -.101E+03   0.106E+03 -.604E+01 0.129E+03   -.169E+02 0.100E+02 -.281E+02   -.401E-03 0.191E-03 -.399E-03
   -.797E+02 -.875E+00 -.112E+03   0.964E+02 -.898E+01 0.139E+03   -.167E+02 0.985E+01 -.267E+02   -.425E-03 0.220E-03 -.693E-03
   -.846E+02 0.243E+01 -.961E+02   0.100E+03 -.135E+02 0.123E+03   -.154E+02 0.111E+02 -.274E+02   -.392E-03 0.206E-03 -.594E-03
   -.513E+02 0.770E+02 0.111E+03   0.519E+02 -.967E+02 -.138E+03   -.611E+00 0.197E+02 0.273E+02   -.689E-04 0.469E-03 0.537E-03
   -.497E+02 0.812E+02 0.106E+03   0.500E+02 -.101E+03 -.132E+03   -.277E+00 0.197E+02 0.261E+02   -.706E-04 0.471E-03 0.712E-03
   -.361E+02 0.641E+02 0.970E+02   0.347E+02 -.830E+02 -.126E+03   0.143E+01 0.189E+02 0.290E+02   -.837E-06 0.413E-03 0.399E-03
   0.481E+02 -.754E+02 -.101E+03   -.479E+02 0.951E+02 0.129E+03   -.226E+00 -.197E+02 -.281E+02   0.376E-04 -.443E-03 -.399E-03
   0.406E+02 -.686E+02 -.112E+03   -.404E+02 0.880E+02 0.139E+03   -.173E+00 -.194E+02 -.267E+02   0.238E-04 -.479E-03 -.691E-03
   0.402E+02 -.745E+02 -.961E+02   -.383E+02 0.933E+02 0.123E+03   -.192E+01 -.188E+02 -.274E+02   0.188E-04 -.441E-03 -.592E-03
   -.410E+02 -.829E+02 0.111E+03   0.578E+02 0.933E+02 -.138E+03   -.167E+02 -.104E+02 0.273E+02   -.372E-03 -.295E-03 0.538E-03
   -.455E+02 -.836E+02 0.106E+03   0.624E+02 0.937E+02 -.132E+03   -.169E+02 -.101E+02 0.261E+02   -.374E-03 -.296E-03 0.714E-03
   -.375E+02 -.634E+02 0.970E+02   0.545E+02 0.716E+02 -.126E+03   -.171E+02 -.820E+01 0.290E+02   -.356E-03 -.208E-03 0.399E-03
   0.412E+02 0.794E+02 -.101E+03   -.584E+02 -.890E+02 0.129E+03   0.171E+02 0.964E+01 -.281E+02   0.364E-03 0.254E-03 -.398E-03
   0.391E+02 0.695E+02 -.112E+03   -.560E+02 -.790E+02 0.139E+03   0.169E+02 0.955E+01 -.267E+02   0.404E-03 0.260E-03 -.694E-03
   0.444E+02 0.721E+02 -.961E+02   -.617E+02 -.798E+02 0.123E+03   0.173E+02 0.775E+01 -.274E+02   0.371E-03 0.237E-03 -.594E-03
   -.941E+02 -.369E+01 0.107E+03   0.111E+03 -.582E+01 -.134E+03   -.171E+02 0.952E+01 0.267E+02   -.440E-03 0.173E-03 0.613E-03
   -.807E+02 -.271E+00 0.982E+02   0.975E+02 -.970E+01 -.125E+03   -.167E+02 0.997E+01 0.266E+02   -.420E-03 0.219E-03 0.664E-03
   -.106E+03 -.104E+02 0.105E+03   0.124E+03 0.194E+01 -.132E+03   -.186E+02 0.844E+01 0.274E+02   -.472E-03 0.158E-03 0.383E-03
   0.902E+02 0.238E+01 -.978E+02   -.107E+03 0.789E+01 0.125E+03   0.167E+02 -.103E+02 -.274E+02   0.411E-03 -.191E-03 -.507E-03
   0.767E+02 0.130E+01 -.108E+03   -.932E+02 0.880E+01 0.136E+03   0.165E+02 -.101E+02 -.287E+02   0.373E-03 -.199E-03 -.414E-03
   0.105E+03 0.561E+01 -.110E+03   -.123E+03 0.353E+01 0.136E+03   0.179E+02 -.915E+01 -.259E+02   0.470E-03 -.162E-03 -.716E-03
   0.503E+02 -.797E+02 0.107E+03   -.506E+02 0.993E+02 -.134E+03   0.330E+00 -.196E+02 0.267E+02   0.704E-04 -.469E-03 0.613E-03
   0.406E+02 -.698E+02 0.982E+02   -.403E+02 0.893E+02 -.125E+03   -.271E+00 -.195E+02 0.266E+02   0.219E-04 -.474E-03 0.664E-03
   0.618E+02 -.862E+02 0.105E+03   -.638E+02 0.107E+03 -.132E+03   0.199E+01 -.203E+02 0.274E+02   0.998E-04 -.486E-03 0.380E-03
   -.471E+02 0.769E+02 -.978E+02   0.466E+02 -.965E+02 0.125E+03   0.513E+00 0.196E+02 -.274E+02   -.409E-04 0.453E-03 -.508E-03
   -.395E+02 0.658E+02 -.108E+03   0.390E+02 -.851E+02 0.136E+03   0.488E+00 0.194E+02 -.287E+02   -.142E-04 0.423E-03 -.416E-03
   -.575E+02 0.883E+02 -.110E+03   0.585E+02 -.108E+03 0.136E+03   -.102E+01 0.201E+02 -.259E+02   -.948E-04 0.489E-03 -.716E-03
   0.439E+02 0.834E+02 0.107E+03   -.607E+02 -.935E+02 -.134E+03   0.168E+02 0.101E+02 0.267E+02   0.371E-03 0.295E-03 0.613E-03
   0.401E+02 0.701E+02 0.982E+02   -.571E+02 -.796E+02 -.125E+03   0.170E+02 0.950E+01 0.266E+02   0.402E-03 0.256E-03 0.666E-03
   0.438E+02 0.966E+02 0.105E+03   -.604E+02 -.108E+03 -.132E+03   0.166E+02 0.119E+02 0.274E+02   0.372E-03 0.329E-03 0.381E-03
   -.430E+02 -.793E+02 -.978E+02   0.603E+02 0.886E+02 0.125E+03   -.173E+02 -.937E+01 -.274E+02   -.372E-03 -.260E-03 -.508E-03
   -.372E+02 -.671E+02 -.108E+03   0.542E+02 0.763E+02 0.136E+03   -.170E+02 -.925E+01 -.287E+02   -.361E-03 -.225E-03 -.417E-03
   -.478E+02 -.939E+02 -.110E+03   0.646E+02 0.105E+03 0.136E+03   -.169E+02 -.109E+02 -.259E+02   -.374E-03 -.326E-03 -.717E-03
   -.639E+02 -.281E+02 0.689E+01   0.896E+02 0.479E+02 -.698E+01   -.257E+02 -.197E+02 0.927E-01   -.583E-03 -.436E-03 0.143E-04
   -.634E+02 -.256E+02 0.494E+01   0.892E+02 0.449E+02 -.468E+01   -.258E+02 -.193E+02 -.256E+00   -.611E-03 -.462E-03 0.161E-03
   -.646E+02 -.225E+02 -.119E+02   0.905E+02 0.413E+02 0.113E+02   -.258E+02 -.188E+02 0.663E+00   -.609E-03 -.451E-03 -.171E-03
   0.635E+02 0.261E+02 0.534E+01   -.891E+02 -.456E+02 -.524E+01   0.256E+02 0.195E+02 -.996E-01   0.584E-03 0.436E-03 0.119E-03
   0.642E+02 0.242E+02 -.702E+01   -.903E+02 -.434E+02 0.708E+01   0.262E+02 0.191E+02 -.517E-01   0.665E-03 0.522E-03 -.131E-04
   0.643E+02 0.234E+02 0.205E+01   -.900E+02 -.426E+02 -.160E+01   0.257E+02 0.191E+02 -.441E+00   0.586E-03 0.427E-03 -.113E-03
   0.563E+02 -.412E+02 0.689E+01   -.862E+02 0.536E+02 -.698E+01   0.299E+02 -.124E+02 0.928E-01   0.672E-03 -.287E-03 0.150E-04
   0.539E+02 -.421E+02 0.494E+01   -.835E+02 0.548E+02 -.468E+01   0.296E+02 -.127E+02 -.256E+00   0.709E-03 -.299E-03 0.161E-03
   0.518E+02 -.448E+02 -.119E+02   -.810E+02 0.577E+02 0.113E+02   0.292E+02 -.130E+02 0.663E+00   0.695E-03 -.302E-03 -.171E-03
   -.544E+02 0.419E+02 0.534E+01   0.840E+02 -.543E+02 -.524E+01   -.297E+02 0.124E+02 -.997E-01   -.670E-03 0.288E-03 0.118E-03
   -.531E+02 0.434E+02 -.702E+01   0.827E+02 -.566E+02 0.708E+01   -.296E+02 0.131E+02 -.518E-01   -.786E-03 0.312E-03 -.142E-04
   -.524E+02 0.440E+02 0.205E+01   0.818E+02 -.566E+02 -.160E+01   -.294E+02 0.127E+02 -.442E+00   -.663E-03 0.294E-03 -.112E-03
   0.756E+01 0.694E+02 0.689E+01   -.333E+01 -.101E+03 -.698E+01   -.423E+01 0.321E+02 0.929E-01   -.883E-04 0.723E-03 0.141E-04
   0.955E+01 0.677E+02 0.494E+01   -.571E+01 -.997E+02 -.468E+01   -.384E+01 0.320E+02 -.256E+00   -.965E-04 0.760E-03 0.160E-03
   0.129E+02 0.672E+02 -.119E+02   -.946E+01 -.990E+02 0.113E+02   -.340E+01 0.318E+02 0.663E+00   -.896E-04 0.753E-03 -.172E-03
   -.910E+01 -.680E+02 0.534E+01   0.502E+01 0.999E+02 -.524E+01   0.407E+01 -.319E+02 -.996E-01   0.877E-04 -.724E-03 0.118E-03
   -.111E+02 -.677E+02 -.702E+01   0.761E+01 0.999E+02 0.708E+01   0.346E+01 -.322E+02 -.518E-01   0.122E-03 -.835E-03 -.144E-04
   -.119E+02 -.674E+02 0.205E+01   0.812E+01 0.992E+02 -.160E+01   0.374E+01 -.318E+02 -.441E+00   0.786E-04 -.721E-03 -.111E-03
   -.848E+02 0.110E+02 0.708E+01   0.113E+03 0.404E+01 -.744E+01   -.282E+02 -.150E+02 0.363E+00   -.546E-03 -.303E-03 0.201E-04
   -.865E+02 0.117E+02 0.743E+01   0.115E+03 0.313E+01 -.797E+01   -.285E+02 -.148E+02 0.535E+00   -.543E-03 -.296E-03 0.170E-03
   -.892E+02 0.126E+02 -.186E+02   0.118E+03 0.190E+01 0.201E+02   -.288E+02 -.145E+02 -.147E+01   -.547E-03 -.283E-03 -.200E-03
   0.853E+02 -.100E+02 0.724E+01   -.114E+03 -.500E+01 -.756E+01   0.282E+02 0.150E+02 0.321E+00   0.538E-03 0.294E-03 0.105E-03
   0.965E+02 -.232E+02 -.617E+01   -.126E+03 0.869E+01 0.613E+01   0.297E+02 0.145E+02 0.369E-01   0.570E-03 0.330E-03 -.932E-05
   0.882E+02 -.112E+02 0.901E+01   -.117E+03 -.357E+01 -.108E+02   0.285E+02 0.148E+02 0.180E+01   0.541E-03 0.289E-03 -.579E-04
   0.329E+02 -.790E+02 0.708E+01   -.600E+02 0.959E+02 -.744E+01   0.271E+02 -.169E+02 0.363E+00   0.535E-03 -.321E-03 0.199E-04
   0.332E+02 -.807E+02 0.743E+01   -.602E+02 0.981E+02 -.797E+01   0.271E+02 -.173E+02 0.535E+00   0.529E-03 -.322E-03 0.169E-03
   0.337E+02 -.835E+02 -.186E+02   -.606E+02 0.101E+03 0.201E+02   0.270E+02 -.177E+02 -.147E+01   0.520E-03 -.331E-03 -.199E-03
   -.339E+02 0.789E+02 0.724E+01   0.611E+02 -.958E+02 -.756E+01   -.271E+02 0.169E+02 0.321E+00   -.525E-03 0.319E-03 0.105E-03
   -.281E+02 0.952E+02 -.617E+01   0.556E+02 -.114E+03 0.613E+01   -.275E+02 0.185E+02 0.377E-01   -.570E-03 0.329E-03 -.937E-05
   -.344E+02 0.820E+02 0.901E+01   0.614E+02 -.993E+02 -.108E+02   -.271E+02 0.173E+02 0.180E+01   -.521E-03 0.323E-03 -.580E-04
   0.519E+02 0.680E+02 0.708E+01   -.530E+02 -.999E+02 -.744E+01   0.106E+01 0.319E+02 0.363E+00   0.104E-04 0.624E-03 0.197E-04
   0.533E+02 0.691E+02 0.743E+01   -.548E+02 -.101E+03 -.797E+01   0.146E+01 0.321E+02 0.535E+00   0.148E-04 0.622E-03 0.170E-03
   0.555E+02 0.709E+02 -.186E+02   -.573E+02 -.103E+03 0.201E+02   0.185E+01 0.322E+02 -.147E+01   0.270E-04 0.615E-03 -.200E-03
   -.513E+02 -.688E+02 0.724E+01   0.524E+02 0.101E+03 -.756E+01   -.111E+01 -.320E+02 0.321E+00   -.139E-04 -.614E-03 0.105E-03
   -.684E+02 -.720E+02 -.617E+01   0.707E+02 0.105E+03 0.613E+01   -.226E+01 -.330E+02 0.373E-01   0.794E-06 -.662E-03 -.945E-05
   -.538E+02 -.707E+02 0.901E+01   0.553E+02 0.103E+03 -.108E+02   -.146E+01 -.321E+02 0.180E+01   -.200E-04 -.612E-03 -.570E-04
   -.198E-03 -.618E-03 0.319E+02   0.278E-03 0.660E-03 -.647E+02   -.811E-04 -.374E-04 0.328E+02   -.240E-07 -.174E-05 0.731E-05
   -.193E-03 -.290E-03 0.524E+02   0.166E-03 0.282E-03 -.813E+02   0.298E-04 0.833E-05 0.289E+02   -.649E-06 -.275E-06 0.145E-03
   -.350E-03 -.175E-02 -.714E+02   0.194E-03 0.179E-02 0.997E+02   0.157E-03 -.378E-04 -.283E+02   0.303E-06 -.513E-06 -.137E-03
   -.102E-03 0.667E-03 0.380E+02   0.262E-03 -.667E-03 -.708E+02   -.162E-03 -.399E-05 0.328E+02   -.330E-06 0.731E-06 0.119E-03
   -.121E-02 -.498E-03 -.611E+00   0.123E-02 0.483E-03 0.242E+00   -.307E-04 0.826E-05 0.382E+00   0.497E-06 0.917E-06 -.209E-04
   0.479E-03 0.283E-03 0.428E+02   -.360E-03 -.184E-03 -.754E+02   -.127E-03 -.103E-03 0.326E+02   0.584E-06 0.905E-06 -.522E-04
   0.106E+03 0.496E+02 0.138E+02   -.104E+03 -.502E+02 -.136E+02   -.196E+01 0.618E+00 -.135E+00   0.707E-04 0.102E-03 0.233E-04
   0.104E+03 0.428E+02 0.331E+02   -.102E+03 -.437E+02 -.321E+02   -.187E+01 0.955E+00 -.102E+01   0.569E-04 0.373E-04 0.310E-03
   0.108E+03 0.449E+02 -.555E+02   -.106E+03 -.462E+02 0.544E+02   -.181E+01 0.123E+01 0.107E+01   0.549E-04 0.276E-04 -.360E-03
   -.107E+03 -.486E+02 0.205E+02   0.105E+03 0.494E+02 -.200E+02   0.193E+01 -.743E+00 -.535E+00   -.699E-04 -.982E-04 0.196E-03
   -.871E+02 -.722E+01 -.111E+02   0.865E+02 0.102E+02 0.110E+02   0.546E+00 -.302E+01 0.969E-01   -.316E-04 -.215E-04 -.205E-04
   -.110E+03 -.520E+02 0.116E+02   0.108E+03 0.530E+02 -.119E+02   0.188E+01 -.101E+01 0.270E+00   -.780E-04 -.116E-03 -.147E-03
   -.960E+02 0.672E+02 0.138E+02   0.956E+02 -.652E+02 -.136E+02   0.445E+00 -.201E+01 -.135E+00   -.123E-03 0.103E-04 0.241E-04
   -.889E+02 0.685E+02 0.331E+02   0.888E+02 -.664E+02 -.321E+02   0.108E+00 -.210E+01 -.102E+01   -.598E-04 0.320E-04 0.311E-03
   -.927E+02 0.707E+02 -.555E+02   0.929E+02 -.685E+02 0.544E+02   -.164E+00 -.218E+01 0.107E+01   -.492E-04 0.347E-04 -.361E-03
   0.954E+02 -.681E+02 0.205E+02   -.951E+02 0.660E+02 -.200E+02   -.323E+00 0.205E+01 -.535E+00   0.118E-03 -.130E-04 0.197E-03
   0.498E+02 -.718E+02 -.111E+02   -.521E+02 0.698E+02 0.110E+02   0.234E+01 0.198E+01 0.969E-01   0.322E-04 -.164E-04 -.186E-04
   0.100E+03 -.691E+02 0.116E+02   -.999E+02 0.670E+02 -.119E+02   -.627E-01 0.213E+01 0.270E+00   0.139E-03 -.101E-04 -.147E-03
   -.102E+02 -.117E+03 0.138E+02   0.865E+01 0.115E+03 -.136E+02   0.152E+01 0.139E+01 -.135E+00   0.532E-04 -.112E-03 0.245E-04
   -.149E+02 -.111E+03 0.331E+02   0.131E+02 0.110E+03 -.321E+02   0.176E+01 0.114E+01 -.102E+01   0.242E-05 -.684E-04 0.308E-03
   -.149E+02 -.116E+03 -.555E+02   0.129E+02 0.115E+03 0.544E+02   0.197E+01 0.949E+00 0.107E+01   -.307E-05 -.610E-04 -.358E-03
   0.112E+02 0.117E+03 0.205E+02   -.962E+01 -.115E+03 -.200E+02   -.161E+01 -.130E+01 -.535E+00   -.507E-04 0.109E-03 0.196E-03
   0.373E+02 0.790E+02 -.111E+02   -.344E+02 -.801E+02 0.110E+02   -.289E+01 0.104E+01 0.969E-01   -.245E-05 0.368E-04 -.193E-04
   0.988E+01 0.121E+03 0.116E+02   -.806E+01 -.120E+03 -.119E+02   -.182E+01 -.112E+01 0.270E+00   -.626E-04 0.126E-03 -.146E-03
   0.351E-03 0.629E-03 -.301E+02   -.330E-03 -.647E-03 0.309E+02   -.203E-04 0.108E-04 -.841E+00   -.907E-06 -.898E-07 0.343E-04
   -.301E-02 0.423E-03 -.886E+02   0.295E-02 -.395E-03 0.880E+02   0.676E-04 -.106E-04 0.604E+00   0.203E-06 -.740E-06 -.466E-03
   -.114E-02 -.157E-02 -.425E+02   0.110E-02 0.155E-02 0.427E+02   0.463E-04 0.312E-04 -.171E+00   -.153E-06 0.242E-07 -.255E-03
   -.426E-03 -.198E-02 0.716E+02   0.435E-03 0.194E-02 -.710E+02   -.281E-05 0.433E-04 -.562E+00   0.162E-05 0.586E-06 0.482E-03
   0.196E-02 0.202E-02 0.134E+02   -.194E-02 -.198E-02 -.148E+02   -.133E-04 -.418E-04 0.138E+01   0.224E-07 -.110E-06 0.596E-04
   -.180E-04 -.263E-02 0.581E+02   0.140E-04 0.261E-02 -.585E+02   -.369E-05 0.312E-04 0.340E+00   0.911E-07 -.460E-07 0.150E-03
   -.543E-03 -.180E-02 -.398E+02   0.538E-03 0.179E-02 0.402E+02   0.137E-04 0.173E-04 -.358E+00   0.606E-06 0.716E-06 -.102E-03
   -.908E-04 -.304E-03 -.372E+02   0.830E-04 0.282E-03 0.384E+02   0.515E-05 0.168E-04 -.123E+01   -.309E-06 0.134E-06 -.979E-04
   0.210E-02 -.422E-02 -.690E+02   -.205E-02 0.415E-02 0.683E+02   -.366E-04 0.799E-04 0.677E+00   -.234E-06 0.455E-06 -.498E-03
   -.525E-03 0.330E-03 0.632E+02   0.502E-03 -.332E-03 -.632E+02   0.213E-04 -.568E-05 0.305E-01   -.141E-06 -.189E-06 0.312E-03
   -.708E-03 0.303E-03 0.682E+02   0.746E-03 -.315E-03 -.677E+02   -.321E-04 0.112E-04 -.521E+00   0.465E-06 -.145E-05 0.429E-03
   0.461E-03 0.299E-02 0.294E+02   -.474E-03 -.293E-02 -.301E+02   0.202E-04 -.477E-04 0.629E+00   -.875E-06 -.109E-05 -.515E-04
   0.100E+02 0.410E+02 0.635E+01   -.111E+02 -.404E+02 -.621E+01   0.114E+01 -.646E+00 -.136E+00   0.636E-04 0.288E-04 0.109E-04
   0.812E+01 0.404E+02 0.512E+01   -.921E+01 -.397E+02 -.448E+01   0.109E+01 -.753E+00 -.647E+00   0.454E-04 0.416E-04 0.153E-03
   0.773E+01 0.400E+02 -.119E+02   -.885E+01 -.392E+02 0.113E+02   0.113E+01 -.882E+00 0.630E+00   0.480E-04 0.476E-04 -.169E-03
   -.970E+01 -.403E+02 0.549E+01   0.109E+02 0.395E+02 -.506E+01   -.116E+01 0.736E+00 -.428E+00   -.663E-04 -.287E-04 0.978E-04
   -.589E+01 -.439E+02 -.572E+01   0.628E+01 0.434E+02 0.573E+01   -.391E+00 0.549E+00 -.119E-01   -.423E-04 -.400E-04 -.730E-05
   -.939E+01 -.396E+02 0.399E+01   0.106E+02 0.389E+02 -.412E+01   -.119E+01 0.796E+00 0.133E+00   -.732E-04 -.281E-04 -.729E-04
   -.405E+02 -.118E+02 0.634E+01   0.405E+02 0.105E+02 -.621E+01   -.108E-01 0.131E+01 -.136E+00   -.574E-04 0.423E-04 0.118E-04
   -.391E+02 -.132E+02 0.512E+01   0.390E+02 0.119E+02 -.448E+01   0.107E+00 0.132E+01 -.647E+00   -.592E-04 0.188E-04 0.152E-03
   -.385E+02 -.133E+02 -.119E+02   0.383E+02 0.119E+02 0.113E+02   0.200E+00 0.142E+01 0.630E+00   -.660E-04 0.193E-04 -.169E-03
   0.397E+02 0.117E+02 0.549E+01   -.397E+02 -.104E+02 -.506E+01   -.586E-01 -.137E+01 -.428E+00   0.583E-04 -.435E-04 0.983E-04
   0.410E+02 0.169E+02 -.572E+01   -.407E+02 -.162E+02 0.573E+01   -.280E+00 -.613E+00 -.118E-01   0.578E-04 -.165E-04 -.779E-05
   0.390E+02 0.117E+02 0.399E+01   -.389E+02 -.103E+02 -.412E+01   -.944E-01 -.143E+01 0.133E+00   0.614E-04 -.491E-04 -.739E-04
   0.305E+02 -.292E+02 0.635E+01   -.294E+02 0.298E+02 -.621E+01   -.113E+01 -.665E+00 -.136E+00   -.786E-05 -.695E-04 0.126E-04
   0.309E+02 -.272E+02 0.512E+01   -.297E+02 0.278E+02 -.448E+01   -.120E+01 -.567E+00 -.647E+00   0.153E-04 -.592E-04 0.152E-03
   0.308E+02 -.267E+02 -.119E+02   -.295E+02 0.272E+02 0.113E+02   -.133E+01 -.535E+00 0.630E+00   0.169E-04 -.670E-04 -.168E-03
   -.300E+02 0.285E+02 0.549E+01   0.288E+02 -.292E+02 -.506E+01   0.122E+01 0.635E+00 -.428E+00   0.835E-05 0.728E-04 0.986E-04
   -.351E+02 0.271E+02 -.572E+01   0.344E+02 -.271E+02 0.573E+01   0.671E+00 0.637E-01 -.117E-01   -.136E-04 0.583E-04 -.869E-05
   -.296E+02 0.280E+02 0.399E+01   0.284E+02 -.286E+02 -.412E+01   0.128E+01 0.632E+00 0.133E+00   0.119E-04 0.778E-04 -.737E-04
   0.245E-03 0.109E-03 -.750E+02   -.271E-03 -.114E-03 0.829E+02   0.311E-04 0.361E-05 -.785E+01   -.411E-07 0.379E-07 0.442E-04
   -.362E-03 -.334E-05 0.580E+02   0.376E-03 -.140E-04 -.652E+02   -.191E-04 0.244E-04 0.723E+01   0.449E-07 0.350E-07 -.333E-04
   0.160E-03 0.212E-03 -.711E+02   -.183E-03 -.232E-03 0.790E+02   0.179E-04 0.205E-04 -.791E+01   0.749E-07 0.585E-07 0.665E-05
   0.605E-04 -.180E-04 -.747E+02   -.790E-04 0.157E-04 0.826E+02   0.178E-04 0.412E-05 -.788E+01   -.260E-07 -.152E-06 0.248E-04
   -.531E-04 -.734E-04 -.635E+02   0.556E-04 0.742E-04 0.708E+02   -.919E-06 -.297E-05 -.731E+01   -.433E-07 -.959E-08 0.312E-04
 -----------------------------------------------------------------------------------------------
   0.611E-03 0.523E-03 -.745E+02   0.513E-12 0.171E-12 0.483E-12   -.607E-03 -.492E-03 0.746E+02   0.370E-05 0.621E-05 0.199E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84337      0.68317      0.42707         0.001401     -0.005088     -0.009508
      2.84358      0.68812      7.33379        -0.005558     -0.005529     -0.004094
      2.93700      0.73902     14.21944         0.011770     -0.002972     -0.010980
      1.89851      7.56379      6.38303        -0.009618     -0.000844      0.010724
      1.83199      7.57764     13.29223        -0.003863     -0.003227      0.005269
      1.82876      7.52659     20.22716        -0.013168     -0.000160      0.011282
      7.53882      2.12084      0.42706         0.003710      0.003738     -0.009528
      7.53444      2.11855      7.33379         0.007540     -0.002056     -0.004122
      7.44362      2.17401     14.21944        -0.003308      0.011743     -0.010936
     -2.72360      6.13468      6.38303         0.005523     -0.007916      0.010754
     -2.70230      6.07012     13.29224         0.004715     -0.001714      0.005254
     -2.65651      6.09286     20.22717         0.006700     -0.011300      0.011311
      3.94604      5.46840      0.42706        -0.005091      0.001331     -0.009497
      3.95022      5.46575      7.33379        -0.001976      0.007545     -0.004130
      3.94759      5.35937     14.21943        -0.008511     -0.008735     -0.010953
      0.82510      2.84636      6.38303         0.004103      0.008749      0.010726
      0.87034      2.89707     13.29224        -0.000889      0.004938      0.005293
      0.82776      2.92538     20.22717         0.006424      0.011454      0.011294
      1.93031      7.58330      3.88006        -0.000920      0.002672     -0.008189
      1.83071      7.57358     10.77597        -0.003089     -0.001757     -0.004372
      1.98533      7.62194     17.73125         0.007398     -0.000881     -0.003700
      2.88426      0.71375      2.92940         0.010017      0.000270      0.009935
      2.89685      0.71672      9.83602         0.015226      0.002451      0.011081
      2.80766      0.66916     16.71722        -0.007060     -0.001053      0.000851
     -2.75639      6.15245      3.88006        -0.001867     -0.002131     -0.008187
     -2.69818      6.07107     10.77597         0.003063     -0.001787     -0.004379
     -2.81741      6.18080     17.73126        -0.002915      0.006810     -0.003682
      7.49191      2.14095      2.92939        -0.005220      0.008560      0.009933
      7.48304      2.15038      9.83602        -0.009760      0.011986      0.011072
      7.56879      2.09692     16.71723         0.004451     -0.005552      0.000856
      0.82610      2.80908      3.88005         0.002768     -0.000546     -0.008177
      0.86748      2.90017     10.77597         0.000007      0.003559     -0.004368
      0.83205      2.74207     17.73126        -0.004484     -0.005970     -0.003740
      3.95209      5.41771      2.92939        -0.004800     -0.008809      0.009947
      3.94835      5.40531      9.83602        -0.005496     -0.014454      0.011087
      3.95175      5.50634     16.71722         0.002584      0.006632      0.000846
     -0.85221      4.03356      1.67690         0.005179      0.010729      0.002373
     -0.84918      4.02863      8.57311         0.004376      0.010863      0.003467
     -0.83758      4.01880     15.48686         0.004414      0.011987     -0.002920
      5.62479      4.24317      5.12500        -0.006478     -0.008960     -0.002966
      5.66271      4.18833     12.03289        -0.000513     -0.010749      0.001809
      5.61862      4.24519     18.97225        -0.007975     -0.007532      0.002603
      1.70902      5.51759      1.67690        -0.011893     -0.000879      0.002372
      1.71177      5.52268      8.57311        -0.011558     -0.001657      0.003457
      1.71447      5.53767     15.48683        -0.012562     -0.002209     -0.002900
      3.06508      2.74963      5.12500         0.011003     -0.001132     -0.002966
      3.09361      2.80992     12.03290         0.009527      0.004910      0.001807
      3.06639      2.74326     18.97225         0.010470     -0.003129      0.002596
     -0.85679      6.99366      1.67690         0.006686     -0.009857      0.002375
     -0.86258      6.99351      8.57312         0.007157     -0.009225      0.003466
     -0.87691      6.98835     15.48685         0.008144     -0.009741     -0.002902
      5.63838      1.27962      5.12500        -0.004514      0.010077     -0.002970
      5.57189      1.27419     12.03289        -0.009033      0.005803      0.001790
      5.64320      1.28394     18.97225        -0.002514      0.010714      0.002607
      5.01785      1.03661      1.65247         0.013570     -0.001618      0.000098
      5.02500      1.03223      8.54047         0.013963     -0.000898     -0.009388
      5.02949      1.01975     15.57479         0.014995     -0.004305      0.009072
     -0.24082      7.23872      5.10557        -0.014357      0.004041     -0.000812
     -0.30840      7.22659     12.03308        -0.010370     -0.003157     -0.000296
     -0.24916      7.24880     18.86459        -0.014937      0.006899     -0.007405
      6.14551      3.82728      1.65248        -0.005408      0.012560      0.000091
      6.14573      3.83566      8.54047        -0.006205      0.012538     -0.009385
      6.15426      3.84579     15.57479        -0.003753      0.015115      0.009082
     -1.37243      4.44449      5.10557         0.003661     -0.014426     -0.000822
     -1.32814      4.39201     12.03305         0.007889     -0.007375     -0.000230
     -1.37700      4.43222     18.86457         0.001553     -0.016427     -0.007408
      3.16489      3.40852      1.65248        -0.008193     -0.010953      0.000094
      3.15752      3.40452      8.54047        -0.007756     -0.011678     -0.009383
      3.14444      3.40688     15.57480        -0.011161     -0.010880      0.009039
      1.61325      4.86161      5.10557         0.010679      0.010412     -0.000825
      1.63652      4.92621     12.03307         0.002469      0.010540     -0.000242
      1.62617      4.86378     18.86458         0.013406      0.009505     -0.007416
      0.00001      0.00000      1.88949        -0.000001      0.000003     -0.012608
     -4.77607      8.27241      8.91078         0.000002     -0.000001     -0.018463
      4.77607      8.27241     15.03699         0.000002     -0.000003      0.019651
      0.00001      0.00000      5.35479        -0.000003     -0.000003     -0.016692
     -4.77607      8.27240     12.01962        -0.000007     -0.000006      0.012701
      0.00000      0.00001     19.32485        -0.000007     -0.000004     -0.013413
      1.19904      2.08292      1.65962        -0.006247     -0.001277     -0.000512
      1.19094      2.05407      8.62762        -0.006006     -0.002444      0.002129
      1.17959      2.02523     15.44161        -0.006931     -0.006904     -0.002203
      3.57637      6.19626      5.13816         0.006243      0.002195     -0.000186
      3.63444      6.35284     12.03312         0.014249      0.005640      0.001133
      3.59291      6.22770     18.92012         0.005923      0.003020     -0.001488
      2.37271      8.26934      1.65962         0.004217     -0.004768     -0.000510
      7.17781      0.00435      8.62763         0.005122     -0.003964      0.002112
      7.20844      0.00893     15.44161         0.009460     -0.002524     -0.002212
     -2.37821      8.27151      5.13816        -0.005034      0.004306     -0.000181
     -2.54286      8.24351     12.03312        -0.012021      0.009523      0.001138
     -2.41372      8.27011     18.92013        -0.005585      0.003602     -0.001495
     -3.57173      6.19256      1.65961         0.002024      0.006036     -0.000502
      5.95949      6.21399      8.62763         0.000869      0.006424      0.002122
      5.94019      6.23823     15.44161        -0.002531      0.009478     -0.002198
     -1.19814      2.07705      5.13816        -0.001226     -0.006502     -0.000184
     -1.09159      1.94845     12.03312        -0.002232     -0.015157      0.001127
     -1.17919      2.04702     18.92012        -0.000321     -0.006654     -0.001489
      0.00000      5.51494      6.88503        -0.000000     -0.000008      0.006665
     -0.00002      5.51492     13.74008         0.000012      0.000017      0.000679
     -0.00000      5.51493     20.64888         0.000010      0.000016      0.005927
      4.77608      2.75747      6.85767         0.000008      0.000001     -0.000183
      4.77607      2.75748     13.74778         0.000000     -0.000007     -0.012312
      4.77608      2.75747     20.66029        -0.000008      0.000010     -0.001509
      4.77608      2.75747      3.41219         0.000009      0.000004      0.002278
      4.77607      2.75747     10.33508        -0.000003     -0.000005      0.007683
      4.77607      2.75746     17.23268         0.000013      0.000007     -0.003624
      0.00000      5.51494      3.38733        -0.000003     -0.000008      0.000806
     -0.00000      5.51494     10.31966         0.000006     -0.000003      0.000681
      0.00000      5.51494     17.15108         0.000006      0.000006     -0.003849
      3.66674      0.24996      1.67152         0.000269      0.002801     -0.002843
      3.67202      0.25174      8.57998         0.001652      0.001931     -0.005005
      3.67253      0.25015     15.49082         0.001655      0.000653      0.002697
      1.11190      8.02206      5.12927        -0.000591     -0.001565     -0.002495
      1.03307      8.01936     12.03393        -0.000011     -0.002556      0.003184
      1.10557      8.02410     18.94302        -0.000539     -0.000373      0.004455
      7.50232      3.05051      1.67152        -0.002523     -0.001156     -0.002818
      7.49813      3.05419      8.57997        -0.002369      0.000400     -0.004968
      7.49923      3.05542     15.49083        -0.001331      0.001038      0.002679
     -2.72717      5.22432      5.12927         0.001662      0.000231     -0.002517
     -2.68543      5.15739     12.03393         0.002231      0.001245      0.003196
     -2.72579      5.21781     18.94302         0.000419     -0.000260      0.004392
      3.15919      4.97194      1.67152         0.002287     -0.001632     -0.002848
      3.15808      4.96648      8.57997         0.000788     -0.002197     -0.004973
      3.15645      4.96683     15.49082        -0.000223     -0.001711      0.002667
      1.61528      3.29845      5.12926        -0.001061      0.001320     -0.002491
      1.65235      3.36807     12.03393        -0.002166      0.001311      0.003150
      1.62022      3.30290     18.94302         0.000073      0.000602      0.004472
      0.00000      0.00000      6.33367         0.000005     -0.000001      0.002667
      4.77608      8.27240     14.03592        -0.000004      0.000007     -0.003388
      0.00000      0.00001     20.30236        -0.000005      0.000001      0.008777
     -4.77607      8.27241      2.86769        -0.000001      0.000001      0.012957
      0.00000      0.00000      9.90972         0.000001     -0.000002     -0.003902
 -----------------------------------------------------------------------------------
    total drift:                                0.000007      0.000037      0.004365


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.13323063 eV

  energy  without entropy=     -926.13323063  energy(sigma->0) =     -926.13323063
 
 d Force = 0.9652756E-02[ 0.132E-02, 0.180E-01]  d Energy = 0.9592659E-02 0.601E-04
 d Force = 0.2084223E+02[ 0.207E+02, 0.209E+02]  d Ewald  = 0.2084217E+02 0.672E-04


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


    POTLOK:  cpu time    0.05: real time    0.05


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


 stress matrix after NEB project (eV)
    -38.52650     -0.00112     -0.00012
     -0.00112    -38.52809     -0.00007
     -0.00012     -0.00007    -42.68003
  FORCES: max atom, RMS     0.019651    0.011163
  FORCE total and by dimension    0.127765    0.019651
  Stress total and by dimension   69.211920   42.680032
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.315E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0610
 eigenvalue spectrum of G is  1.0610


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


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

 real space projection operators:
  total allocation   :      61208.36 KBytes
  max/ min on nodes  :       5726.61       4775.45

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   14.34: real time   14.41


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


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

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.1880142E-03  (-0.3565141E-02)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8038808 magnetization 

 Broyden mixing:
  rms(total) = 0.75035E-02    rms(broyden)= 0.74923E-02
  rms(prec ) = 0.75781E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49516.87913220
  -Hartree energ DENC   =    -17295.79154634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.52031190
  PAW double counting   =    101852.19190267  -101847.59059095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8033.81374196
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13341881 eV

  energy without entropy =     -926.13341881  energy(sigma->0) =     -926.13341881


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  4167
 total energy-change (2. order) :-0.7268942E-04  (-0.1000424E-03)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8046003 magnetization 

 Broyden mixing:
  rms(total) = 0.21826E-02    rms(broyden)= 0.21749E-02
  rms(prec ) = 0.22938E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1212
  1.1212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49516.87913220
  -Hartree energ DENC   =    -17295.47698883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49827764
  PAW double counting   =    101824.51312998  -101819.91012918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.10802698
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13349150 eV

  energy without entropy =     -926.13349150  energy(sigma->0) =     -926.13349150


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




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


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

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.1599452E-04  (-0.3627558E-05)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8041154 magnetization 

 Broyden mixing:
  rms(total) = 0.11735E-02    rms(broyden)= 0.11723E-02
  rms(prec ) = 0.12301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6361
  1.0067  2.2654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49516.87913220
  -Hartree energ DENC   =    -17295.45307009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49780035
  PAW double counting   =    101818.26621728  -101813.65679538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.13787354
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13347550 eV

  energy without entropy =     -926.13347550  energy(sigma->0) =     -926.13347550


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




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


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

 eigenvalue-minimisations  :  4010
 total energy-change (2. order) : 0.2174114E-05  (-0.2576398E-05)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8033125 magnetization 

 Broyden mixing:
  rms(total) = 0.39988E-03    rms(broyden)= 0.39915E-03
  rms(prec ) = 0.42351E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4550
  2.2383  1.0633  1.0633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49516.87913220
  -Hartree energ DENC   =    -17295.44996353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49846889
  PAW double counting   =    101811.49793352  -101806.87992177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.15023632
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13347333 eV

  energy without entropy =     -926.13347333  energy(sigma->0) =     -926.13347333


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




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


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

 eigenvalue-minimisations  :  2563
 total energy-change (2. order) : 0.2724119E-07  (-0.1715118E-06)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8033125 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49516.87913220
  -Hartree energ DENC   =    -17295.43293010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49681939
  PAW double counting   =    101810.31766220  -101805.69810241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.16716825
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13347330 eV

  energy without entropy =     -926.13347330  energy(sigma->0) =     -926.13347330


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




 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 -71.7492       2 -71.5068       3 -71.3510       4 -71.6116       5 -71.2469
       6 -71.6800       7 -71.7492       8 -71.5068       9 -71.3510      10 -71.6116
      11 -71.2469      12 -71.6800      13 -71.7492      14 -71.5068      15 -71.3510
      16 -71.6116      17 -71.2469      18 -71.6800      19 -71.7084      20 -71.2507
      21 -71.6305      22 -71.7272      23 -71.3588      24 -71.4953      25 -71.7084
      26 -71.2507      27 -71.6305      28 -71.7273      29 -71.3587      30 -71.4952
      31 -71.7084      32 -71.2507      33 -71.6305      34 -71.7272      35 -71.3587
      36 -71.4952      37 -71.9661      38 -71.6733      39 -71.6876      40 -71.9068
      41 -71.4196      42 -71.9158      43 -71.9661      44 -71.6733      45 -71.6876
      46 -71.9068      47 -71.4196      48 -71.9159      49 -71.9661      50 -71.6733
      51 -71.6876      52 -71.9068      53 -71.4196      54 -71.9158      55 -71.9683
      56 -71.6528      57 -71.6498      58 -71.8940      59 -71.3532      60 -71.8860
      61 -71.9683      62 -71.6528      63 -71.6498      64 -71.8940      65 -71.3532
      66 -71.8859      67 -71.9683      68 -71.6528      69 -71.6498      70 -71.8940
      71 -71.3532      72 -71.8860      73 -71.4758      74 -70.7868      75 -70.6549
      76 -71.3846      77 -68.8034      78 -71.2999      79 -44.9039      80 -44.5585
      81 -44.5510      82 -44.8040      83 -43.9567      84 -44.8100      85 -44.9039
      86 -44.5585      87 -44.5510      88 -44.8040      89 -43.9567      90 -44.8100
      91 -44.9039      92 -44.5585      93 -44.5510      94 -44.8040      95 -43.9567
      96 -44.8100      97 -44.9958      98 -44.6406      99 -45.2059     100 -44.9129
     101 -44.7602     102 -45.0756     103 -45.1448     104 -44.6982     105 -44.9521
     106 -45.0912     107 -44.6417     108 -44.9554     109 -86.8093     110 -86.5049
     111 -86.5039     112 -86.7375     113 -86.2746     114 -86.7360     115 -86.8093
     116 -86.5049     117 -86.5039     118 -86.7375     119 -86.2746     120 -86.7360
     121 -86.8093     122 -86.5049     123 -86.5039     124 -86.7375     125 -86.2746
     126 -86.7360     127 -36.1005     128 -34.6431     129 -35.9862     130 -36.1969
     131 -34.8738
 
 
 
 E-fermi :   3.2326     XC(G=0): -10.0088     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3129      2.00000
      2     -36.2608      2.00000
      3     -36.2108      2.00000
      4     -36.1979      2.00000
      5     -36.1108      2.00000
      6     -36.0791      2.00000
      7     -36.0738      2.00000
      8     -36.0350      2.00000
      9     -36.0305      2.00000
     10     -36.0280      2.00000
     11     -36.0280      2.00000
     12     -35.9357      2.00000
     13     -35.9327      2.00000
     14     -35.9327      2.00000
     15     -35.9325      2.00000
     16     -35.9299      2.00000
     17     -35.9299      2.00000
     18     -35.8718      2.00000
     19     -35.8138      2.00000
     20     -35.7691      2.00000
     21     -35.7535      2.00000
     22     -35.6855      2.00000
     23     -35.6826      2.00000
     24     -35.6826      2.00000
     25     -35.6765      2.00000
     26     -35.6731      2.00000
     27     -35.6731      2.00000
     28     -35.0978      2.00000
     29     -35.0911      2.00000
     30     -35.0911      2.00000
     31     -18.5313      2.00000
     32     -18.4836      2.00000
     33     -18.4836      2.00000
     34     -18.4402      2.00000
     35     -18.4022      2.00000
     36     -18.3911      2.00000
     37     -18.3911      2.00000
     38     -18.3303      2.00000
     39     -18.3303      2.00000
     40     -18.2117      2.00000
     41     -18.2012      2.00000
     42     -18.1463      2.00000
     43     -18.1463      2.00000
     44     -18.1397      2.00000
     45     -18.1397      2.00000
     46     -18.0037      2.00000
     47     -17.9026      2.00000
     48     -17.9026      2.00000
     49     -17.7339      2.00000
     50     -17.5598      2.00000
     51     -17.5033      2.00000
     52     -17.4684      2.00000
     53     -17.4684      2.00000
     54     -17.4424      2.00000
     55     -17.4281      2.00000
     56     -17.4083      2.00000
     57     -17.4083      2.00000
     58     -17.3588      2.00000
     59     -17.3516      2.00000
     60     -17.3516      2.00000
     61     -17.3102      2.00000
     62     -17.2993      2.00000
     63     -17.2993      2.00000
     64     -17.2824      2.00000
     65     -17.2824      2.00000
     66     -17.2815      2.00000
     67     -17.2543      2.00000
     68     -17.2543      2.00000
     69     -17.2472      2.00000
     70     -17.2261      2.00000
     71     -17.2126      2.00000
     72     -17.1882      2.00000
     73     -17.1882      2.00000
     74     -17.1738      2.00000
     75     -17.1738      2.00000
     76     -17.1405      2.00000
     77     -17.1344      2.00000
     78     -17.1344      2.00000
     79     -17.1320      2.00000
     80     -17.1272      2.00000
     81     -17.1272      2.00000
     82     -17.1100      2.00000
     83     -17.0883      2.00000
     84     -17.0883      2.00000
     85     -17.0819      2.00000
     86     -17.0819      2.00000
     87     -17.0591      2.00000
     88     -17.0591      2.00000
     89     -17.0454      2.00000
     90     -17.0454      2.00000
     91     -17.0250      2.00000
     92     -17.0158      2.00000
     93     -17.0041      2.00000
     94     -16.9956      2.00000
     95     -16.9956      2.00000
     96     -16.9874      2.00000
     97     -16.9473      2.00000
     98     -16.9473      2.00000
     99     -16.9416      2.00000
    100     -16.9306      2.00000
    101     -16.9293      2.00000
    102     -16.9293      2.00000
    103     -16.8883      2.00000
    104     -16.8878      2.00000
    105     -16.8878      2.00000
    106     -16.8696      2.00000
    107     -16.8696      2.00000
    108     -16.8614      2.00000
    109     -16.8481      2.00000
    110     -16.8481      2.00000
    111     -16.8330      2.00000
    112     -16.8330      2.00000
    113     -16.8209      2.00000
    114     -16.8090      2.00000
    115     -16.8090      2.00000
    116     -16.7999      2.00000
    117     -16.7999      2.00000
    118     -16.7865      2.00000
    119     -16.7760      2.00000
    120     -16.7760      2.00000
    121     -16.7269      2.00000
    122     -16.6888      2.00000
    123     -16.6888      2.00000
    124     -16.6606      2.00000
    125     -16.6102      2.00000
    126     -16.6102      2.00000
    127     -16.6022      2.00000
    128     -16.5716      2.00000
    129     -16.5716      2.00000
    130     -16.3779      2.00000
    131     -16.2808      2.00000
    132     -16.2807      2.00000
    133     -16.2654      2.00000
    134     -16.2634      2.00000
    135     -16.2634      2.00000
    136     -16.2156      2.00000
    137     -16.0819      2.00000
    138     -16.0819      2.00000
    139     -15.7438      2.00000
    140     -15.6345      2.00000
    141     -15.6345      2.00000
    142     -15.5555      2.00000
    143     -15.5485      2.00000
    144     -15.5485      2.00000
    145     -15.5303      2.00000
    146     -15.5303      2.00000
    147     -15.5052      2.00000
    148     -15.4550      2.00000
    149     -15.4404      2.00000
    150     -15.4404      2.00000
    151     -15.4205      2.00000
    152     -15.4205      2.00000
    153     -15.4080      2.00000
    154     -15.3853      2.00000
    155     -15.3853      2.00000
    156     -15.3830      2.00000
    157     -15.3407      2.00000
    158     -15.3166      2.00000
    159     -15.3166      2.00000
    160     -15.3030      2.00000
    161     -15.3030      2.00000
    162     -15.2928      2.00000
    163     -15.2838      2.00000
    164     -15.2736      2.00000
    165     -15.2736      2.00000
    166     -15.2675      2.00000
    167     -15.2675      2.00000
    168     -15.2495      2.00000
    169     -15.2193      2.00000
    170     -15.2193      2.00000
    171     -15.2020      2.00000
    172     -15.1429      2.00000
    173     -15.1429      2.00000
    174     -15.1341      2.00000
    175     -15.1079      2.00000
    176     -15.1079      2.00000
    177     -15.0786      2.00000
    178     -15.0768      2.00000
    179     -15.0664      2.00000
    180     -15.0664      2.00000
    181     -15.0502      2.00000
    182     -15.0112      2.00000
    183     -15.0029      2.00000
    184     -15.0029      2.00000
    185     -14.9703      2.00000
    186     -14.9703      2.00000
    187     -14.9510      2.00000
    188     -14.9358      2.00000
    189     -14.8726      2.00000
    190     -14.8372      2.00000
    191     -14.8372      2.00000
    192     -14.8160      2.00000
    193     -14.8160      2.00000
    194     -14.8144      2.00000
    195     -14.7889      2.00000
    196     -14.2950      2.00000
    197     -14.1611      2.00000
    198     -10.9493      2.00000
    199      -5.4831      2.00000
    200      -5.2888      2.00000
    201      -5.1740      2.00000
    202      -5.1721      2.00000
    203      -5.1721      2.00000
    204      -5.0508      2.00000
    205      -5.0508      2.00000
    206      -5.0402      2.00000
    207      -5.0401      2.00000
    208      -5.0158      2.00000
    209      -4.9467      2.00000
    210      -4.8404      2.00000
    211      -4.8404      2.00000
    212      -4.8077      2.00000
    213      -4.8077      2.00000
    214      -4.6960      2.00000
    215      -4.5953      2.00000
    216      -4.5953      2.00000
    217      -3.2815      2.00000
    218      -3.2736      2.00000
    219      -3.2736      2.00000
    220      -3.2529      2.00000
    221      -3.1814      2.00000
    222      -3.1814      2.00000
    223      -3.1604      2.00000
    224      -3.1604      2.00000
    225      -3.1189      2.00000
    226      -3.1117      2.00000
    227      -2.9925      2.00000
    228      -2.9875      2.00000
    229      -2.9875      2.00000
    230      -2.9640      2.00000
    231      -2.9640      2.00000
    232      -2.9619      2.00000
    233      -2.9088      2.00000
    234      -2.8854      2.00000
    235      -2.8854      2.00000
    236      -2.8643      2.00000
    237      -2.8218      2.00000
    238      -2.8065      2.00000
    239      -2.8065      2.00000
    240      -2.8029      2.00000
    241      -2.7920      2.00000
    242      -2.7920      2.00000
    243      -2.7695      2.00000
    244      -2.6945      2.00000
    245      -2.6945      2.00000
    246      -2.6877      2.00000
    247      -2.6877      2.00000
    248      -2.6644      2.00000
    249      -2.6644      2.00000
    250      -2.6608      2.00000
    251      -2.6172      2.00000
    252      -2.6136      2.00000
    253      -2.6136      2.00000
    254      -2.5998      2.00000
    255      -2.5795      2.00000
    256      -2.5680      2.00000
    257      -2.5321      2.00000
    258      -2.5321      2.00000
    259      -2.5064      2.00000
    260      -2.4886      2.00000
    261      -2.4886      2.00000
    262      -2.4240      2.00000
    263      -2.4240      2.00000
    264      -2.4136      2.00000
    265      -2.4136      2.00000
    266      -2.3919      2.00000
    267      -2.3187      2.00000
    268      -2.2552      2.00000
    269      -2.2471      2.00000
    270      -2.2471      2.00000
    271      -2.1731      2.00000
    272      -2.1731      2.00000
    273      -2.0914      2.00000
    274      -1.8583      2.00000
    275      -1.7555      2.00000
    276      -1.2993      2.00000
    277      -1.2865      2.00000
    278      -1.1560      2.00000
    279      -1.1044      2.00000
    280      -1.0456      2.00000
    281      -1.0456      2.00000
    282      -0.9856      2.00000
    283      -0.9856      2.00000
    284      -0.9723      2.00000
    285      -0.9448      2.00000
    286      -0.8913      2.00000
    287      -0.8735      2.00000
    288      -0.8292      2.00000
    289      -0.8292      2.00000
    290      -0.7708      2.00000
    291      -0.7520      2.00000
    292      -0.7303      2.00000
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    294      -0.6927      2.00000
    295      -0.6927      2.00000
    296      -0.6745      2.00000
    297      -0.6745      2.00000
    298      -0.6505      2.00000
    299      -0.6505      2.00000
    300      -0.6423      2.00000
    301      -0.6220      2.00000
    302      -0.5988      2.00000
    303      -0.5988      2.00000
    304      -0.5379      2.00000
    305      -0.5379      2.00000
    306      -0.5159      2.00000
    307      -0.5159      2.00000
    308      -0.5005      2.00000
    309      -0.5005      2.00000
    310      -0.4639      2.00000
    311      -0.4499      2.00000
    312      -0.3997      2.00000
    313      -0.3854      2.00000
    314      -0.3854      2.00000
    315      -0.3786      2.00000
    316      -0.3731      2.00000
    317      -0.3731      2.00000
    318      -0.3548      2.00000
    319      -0.3548      2.00000
    320      -0.3155      2.00000
    321      -0.3155      2.00000
    322      -0.2599      2.00000
    323      -0.2599      2.00000
    324      -0.1989      2.00000
    325      -0.1689      2.00000
    326      -0.1689      2.00000
    327      -0.1252      2.00000
    328      -0.1176      2.00000
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    332      -0.0832      2.00000
    333      -0.0405      2.00000
    334      -0.0405      2.00000
    335      -0.0307      2.00000
    336       0.0249      2.00000
    337       0.0249      2.00000
    338       0.0391      2.00000
    339       0.0391      2.00000
    340       0.0414      2.00000
    341       0.0638      2.00000
    342       0.1021      2.00000
    343       0.1021      2.00000
    344       0.1416      2.00000
    345       0.1580      2.00000
    346       0.1674      2.00000
    347       0.1674      2.00000
    348       0.1821      2.00000
    349       0.1867      2.00000
    350       0.1867      2.00000
    351       0.2092      2.00000
    352       0.3045      2.00000
    353       0.3128      2.00000
    354       0.3128      2.00000
    355       0.3352      2.00000
    356       0.3352      2.00000
    357       0.3473      2.00000
    358       0.3833      2.00000
    359       0.3833      2.00000
    360       0.4349      2.00000
    361       0.4349      2.00000
    362       0.5760      2.00000
    363       0.6945      2.00000
    364       0.6945      2.00000
    365       0.7039      2.00000
    366       0.7039      2.00000
    367       0.7085      2.00000
    368       0.7842      2.00000
    369       0.7842      2.00000
    370       0.8096      2.00000
    371       0.8096      2.00000
    372       0.8830      2.00000
    373       0.9826      2.00000
    374       1.0250      2.00000
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    376       1.0425      2.00000
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    457       8.8534      0.00000
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    521       9.8834      0.00000
    522       9.9297      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.2608      2.00000
      3     -36.2108      2.00000
      4     -36.1979      2.00000
      5     -36.1108      2.00000
      6     -36.0791      2.00000
      7     -36.0738      2.00000
      8     -36.0350      2.00000
      9     -36.0306      2.00000
     10     -36.0279      2.00000
     11     -36.0279      2.00000
     12     -35.9358      2.00000
     13     -35.9326      2.00000
     14     -35.9326      2.00000
     15     -35.9326      2.00000
     16     -35.9298      2.00000
     17     -35.9298      2.00000
     18     -35.8718      2.00000
     19     -35.8138      2.00000
     20     -35.7691      2.00000
     21     -35.7535      2.00000
     22     -35.6856      2.00000
     23     -35.6825      2.00000
     24     -35.6825      2.00000
     25     -35.6765      2.00000
     26     -35.6731      2.00000
     27     -35.6731      2.00000
     28     -35.0978      2.00000
     29     -35.0911      2.00000
     30     -35.0911      2.00000
     31     -18.5439      2.00000
     32     -18.4881      2.00000
     33     -18.4662      2.00000
     34     -18.4536      2.00000
     35     -18.4287      2.00000
     36     -18.3970      2.00000
     37     -18.3484      2.00000
     38     -18.3464      2.00000
     39     -18.3028      2.00000
     40     -18.2380      2.00000
     41     -18.2319      2.00000
     42     -18.1548      2.00000
     43     -18.1514      2.00000
     44     -18.1137      2.00000
     45     -18.1012      2.00000
     46     -18.0227      2.00000
     47     -17.9408      2.00000
     48     -17.8787      2.00000
     49     -17.6062      2.00000
     50     -17.5919      2.00000
     51     -17.5006      2.00000
     52     -17.4744      2.00000
     53     -17.4676      2.00000
     54     -17.4498      2.00000
     55     -17.4265      2.00000
     56     -17.4071      2.00000
     57     -17.3810      2.00000
     58     -17.3579      2.00000
     59     -17.3481      2.00000
     60     -17.3440      2.00000
     61     -17.3306      2.00000
     62     -17.3183      2.00000
     63     -17.3070      2.00000
     64     -17.2994      2.00000
     65     -17.2917      2.00000
     66     -17.2765      2.00000
     67     -17.2493      2.00000
     68     -17.2355      2.00000
     69     -17.2240      2.00000
     70     -17.2184      2.00000
     71     -17.2157      2.00000
     72     -17.2037      2.00000
     73     -17.1942      2.00000
     74     -17.1848      2.00000
     75     -17.1725      2.00000
     76     -17.1608      2.00000
     77     -17.1541      2.00000
     78     -17.1395      2.00000
     79     -17.1343      2.00000
     80     -17.1231      2.00000
     81     -17.1205      2.00000
     82     -17.0973      2.00000
     83     -17.0886      2.00000
     84     -17.0873      2.00000
     85     -17.0788      2.00000
     86     -17.0744      2.00000
     87     -17.0687      2.00000
     88     -17.0617      2.00000
     89     -17.0607      2.00000
     90     -17.0470      2.00000
     91     -17.0344      2.00000
     92     -17.0232      2.00000
     93     -17.0071      2.00000
     94     -16.9924      2.00000
     95     -16.9828      2.00000
     96     -16.9688      2.00000
     97     -16.9525      2.00000
     98     -16.9443      2.00000
     99     -16.9356      2.00000
    100     -16.9258      2.00000
    101     -16.9168      2.00000
    102     -16.9132      2.00000
    103     -16.9074      2.00000
    104     -16.9043      2.00000
    105     -16.8928      2.00000
    106     -16.8856      2.00000
    107     -16.8840      2.00000
    108     -16.8804      2.00000
    109     -16.8633      2.00000
    110     -16.8564      2.00000
    111     -16.8528      2.00000
    112     -16.8285      2.00000
    113     -16.8220      2.00000
    114     -16.8179      2.00000
    115     -16.8067      2.00000
    116     -16.8019      2.00000
    117     -16.7807      2.00000
    118     -16.7740      2.00000
    119     -16.7624      2.00000
    120     -16.7378      2.00000
    121     -16.7167      2.00000
    122     -16.6850      2.00000
    123     -16.6751      2.00000
    124     -16.6641      2.00000
    125     -16.6343      2.00000
    126     -16.6130      2.00000
    127     -16.6088      2.00000
    128     -16.5892      2.00000
    129     -16.5742      2.00000
    130     -16.3828      2.00000
    131     -16.2929      2.00000
    132     -16.2821      2.00000
    133     -16.2757      2.00000
    134     -16.2708      2.00000
    135     -16.2551      2.00000
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    139     -15.6937      2.00000
    140     -15.6727      2.00000
    141     -15.5938      2.00000
    142     -15.5693      2.00000
    143     -15.5674      2.00000
    144     -15.5561      2.00000
    145     -15.5406      2.00000
    146     -15.5183      2.00000
    147     -15.5114      2.00000
    148     -15.4847      2.00000
    149     -15.4679      2.00000
    150     -15.4383      2.00000
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    152     -15.4191      2.00000
    153     -15.4074      2.00000
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    158     -15.3185      2.00000
    159     -15.3167      2.00000
    160     -15.3068      2.00000
    161     -15.3027      2.00000
    162     -15.2966      2.00000
    163     -15.2936      2.00000
    164     -15.2829      2.00000
    165     -15.2789      2.00000
    166     -15.2668      2.00000
    167     -15.2610      2.00000
    168     -15.2406      2.00000
    169     -15.2189      2.00000
    170     -15.2078      2.00000
    171     -15.1946      2.00000
    172     -15.1520      2.00000
    173     -15.1437      2.00000
    174     -15.1334      2.00000
    175     -15.1179      2.00000
    176     -15.1010      2.00000
    177     -15.0803      2.00000
    178     -15.0746      2.00000
    179     -15.0724      2.00000
    180     -15.0616      2.00000
    181     -15.0450      2.00000
    182     -15.0045      2.00000
    183     -14.9938      2.00000
    184     -14.9892      2.00000
    185     -14.9776      2.00000
    186     -14.9670      2.00000
    187     -14.9533      2.00000
    188     -14.9444      2.00000
    189     -14.8747      2.00000
    190     -14.8483      2.00000
    191     -14.8320      2.00000
    192     -14.8299      2.00000
    193     -14.8136      2.00000
    194     -14.7890      2.00000
    195     -14.7819      2.00000
    196     -14.2882      2.00000
    197     -14.1551      2.00000
    198     -10.9474      2.00000
    199      -5.3617      2.00000
    200      -5.2821      2.00000
    201      -5.2113      2.00000
    202      -5.1844      2.00000
    203      -5.1424      2.00000
    204      -5.1005      2.00000
    205      -5.0658      2.00000
    206      -5.0588      2.00000
    207      -5.0149      2.00000
    208      -4.9753      2.00000
    209      -4.9342      2.00000
    210      -4.8754      2.00000
    211      -4.8530      2.00000
    212      -4.8340      2.00000
    213      -4.7928      2.00000
    214      -4.7149      2.00000
    215      -4.6093      2.00000
    216      -4.5581      2.00000
    217      -3.4887      2.00000
    218      -3.4344      2.00000
    219      -3.3784      2.00000
    220      -3.2412      2.00000
    221      -3.2270      2.00000
    222      -3.1898      2.00000
    223      -3.1850      2.00000
    224      -3.1470      2.00000
    225      -3.1152      2.00000
    226      -3.1057      2.00000
    227      -3.0556      2.00000
    228      -3.0328      2.00000
    229      -3.0276      2.00000
    230      -2.9968      2.00000
    231      -2.9907      2.00000
    232      -2.9652      2.00000
    233      -2.9546      2.00000
    234      -2.9218      2.00000
    235      -2.8921      2.00000
    236      -2.8577      2.00000
    237      -2.8398      2.00000
    238      -2.8270      2.00000
    239      -2.8161      2.00000
    240      -2.8032      2.00000
    241      -2.7642      2.00000
    242      -2.7631      2.00000
    243      -2.7464      2.00000
    244      -2.7260      2.00000
    245      -2.7103      2.00000
    246      -2.6866      2.00000
    247      -2.6733      2.00000
    248      -2.6498      2.00000
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    250      -2.6239      2.00000
    251      -2.6070      2.00000
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    255      -2.5637      2.00000
    256      -2.5492      2.00000
    257      -2.5241      2.00000
    258      -2.5121      2.00000
    259      -2.4843      2.00000
    260      -2.4482      2.00000
    261      -2.4422      2.00000
    262      -2.4327      2.00000
    263      -2.4029      2.00000
    264      -2.3890      2.00000
    265      -2.3249      2.00000
    266      -2.3139      2.00000
    267      -2.2879      2.00000
    268      -2.2553      2.00000
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    270      -2.2031      2.00000
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    274      -1.8450      2.00000
    275      -1.7500      2.00000
    276      -1.2349      2.00000
    277      -1.1998      2.00000
    278      -1.1154      2.00000
    279      -1.0939      2.00000
    280      -1.0712      2.00000
    281      -1.0244      2.00000
    282      -0.9750      2.00000
    283      -0.9685      2.00000
    284      -0.9232      2.00000
    285      -0.8873      2.00000
    286      -0.8555      2.00000
    287      -0.8323      2.00000
    288      -0.8127      2.00000
    289      -0.7982      2.00000
    290      -0.7805      2.00000
    291      -0.7651      2.00000
    292      -0.7460      2.00000
    293      -0.7226      2.00000
    294      -0.7046      2.00000
    295      -0.6924      2.00000
    296      -0.6750      2.00000
    297      -0.6740      2.00000
    298      -0.6585      2.00000
    299      -0.6368      2.00000
    300      -0.6193      2.00000
    301      -0.6167      2.00000
    302      -0.5996      2.00000
    303      -0.5759      2.00000
    304      -0.5556      2.00000
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    310      -0.4658      2.00000
    311      -0.4389      2.00000
    312      -0.4283      2.00000
    313      -0.4256      2.00000
    314      -0.3901      2.00000
    315      -0.3827      2.00000
    316      -0.3753      2.00000
    317      -0.3565      2.00000
    318      -0.3425      2.00000
    319      -0.3166      2.00000
    320      -0.3126      2.00000
    321      -0.2942      2.00000
    322      -0.2888      2.00000
    323      -0.2696      2.00000
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    327      -0.1841      2.00000
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    331      -0.1177      2.00000
    332      -0.0868      2.00000
    333      -0.0753      2.00000
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    335      -0.0347      2.00000
    336      -0.0340      2.00000
    337      -0.0271      2.00000
    338      -0.0018      2.00000
    339       0.0099      2.00000
    340       0.0241      2.00000
    341       0.0714      2.00000
    342       0.0770      2.00000
    343       0.1013      2.00000
    344       0.1160      2.00000
    345       0.1403      2.00000
    346       0.1525      2.00000
    347       0.1598      2.00000
    348       0.1714      2.00000
    349       0.1949      2.00000
    350       0.2218      2.00000
    351       0.2406      2.00000
    352       0.2818      2.00000
    353       0.3292      2.00000
    354       0.3296      2.00000
    355       0.3554      2.00000
    356       0.4025      2.00000
    357       0.4058      2.00000
    358       0.4214      2.00000
    359       0.4449      2.00000
    360       0.4778      2.00000
    361       0.5668      2.00000
    362       0.5705      2.00000
    363       0.6459      2.00000
    364       0.6567      2.00000
    365       0.6860      2.00000
    366       0.7068      2.00000
    367       0.7297      2.00000
    368       0.7541      2.00000
    369       0.8036      2.00000
    370       0.8759      2.00000
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    372       0.9388      2.00000
    373       0.9550      2.00000
    374       0.9770      2.00000
    375       1.0066      2.00000
    376       1.0302      2.00000
    377       1.0361      2.00000
    378       1.0365      2.00000
    379       1.0605      2.00000
    380       1.0760      2.00000
    381       1.0998      2.00000
    382       1.1131      2.00000
    383       1.1306      2.00000
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    385       1.1504      2.00000
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    388       1.2252      2.00000
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    390       1.2596      2.00000
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    392       1.2812      2.00000
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    394       1.3009      2.00000
    395       1.3167      2.00000
    396       1.3255      2.00000
    397       1.3290      2.00000
    398       1.3506      2.00000
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    400       1.3812      2.00000
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    522       9.9230      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3129      2.00000
      2     -36.2608      2.00000
      3     -36.2108      2.00000
      4     -36.1979      2.00000
      5     -36.1108      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
 12.414 -15.123   0.023  -0.067  -0.043  -0.029   0.084   0.053
-15.123  18.445  -0.029   0.085   0.054   0.037  -0.107  -0.068
  0.023  -0.029  -8.617   0.026   0.020  10.379  -0.035  -0.027
 -0.067   0.085   0.026  -8.695  -0.053  -0.035  10.483   0.070
 -0.043   0.054   0.020  -0.053  -8.646  -0.027   0.070  10.418
 -0.029   0.037  10.379  -0.035  -0.027 -12.354   0.047   0.036
  0.084  -0.107  -0.035  10.483   0.070   0.047 -12.493  -0.094
  0.053  -0.068  -0.027   0.070  10.418   0.036  -0.094 -12.406
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.085   0.254   0.163  -0.037   0.111   0.071
  0.521   0.138  -0.081   0.237   0.152  -0.020   0.061   0.039
 -0.085  -0.081   2.210  -0.038  -0.042   0.263  -0.037  -0.030
  0.254   0.237  -0.038   2.378   0.111  -0.037   0.379   0.079
  0.163   0.152  -0.042   0.111   2.259  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.037  -0.030   0.036  -0.011  -0.009
  0.111   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.071   0.039  -0.030   0.079   0.304  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.27: real time    1.28
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3154.02173  3154.02173  3154.02173
  Ewald  -16776.45819-16776.44605-15964.44201    -0.01182     0.00708     0.00408
  Hartree  5652.78708  5652.79924  5989.85962    -0.00688     0.00339     0.00101
  E(xc)   -4052.75905 -4052.75916 -4048.57984    -0.00015     0.00001    -0.00000
  Local   -2128.04084 -2128.06891 -3204.12841     0.01585    -0.01025    -0.00504
  n-local -2180.62951 -2180.62960 -2191.70249     0.00248    -0.00004     0.00028
  augment  1163.46630  1163.46854  1162.79291    -0.00019    -0.00002    -0.00001
  Kinetic 15128.84266 15128.84233 15059.24335    -0.00038    -0.00043    -0.00036
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.76983   -38.77189   -42.93516    -0.00109    -0.00025    -0.00005
  in kB     -37.91197   -37.91399   -41.98513    -0.00106    -0.00024    -0.00005
  external pressure =      -39.27 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
 -----------------------------------------------------------------------------------------------
   0.923E+02 0.593E+01 0.111E+03   -.110E+03 0.337E+01 -.138E+03   0.174E+02 -.931E+01 0.273E+02   -.945E-03 0.707E-04 -.107E-02
   0.952E+02 0.242E+01 0.106E+03   -.112E+03 0.718E+01 -.132E+03   0.172E+02 -.961E+01 0.261E+02   -.122E-02 0.477E-04 -.876E-03
   0.736E+02 -.787E+00 0.970E+02   -.892E+02 0.115E+02 -.126E+03   0.156E+02 -.107E+02 0.290E+02   -.670E-03 0.431E-04 -.132E-02
   -.894E+02 -.399E+01 -.101E+03   0.106E+03 -.604E+01 0.129E+03   -.169E+02 0.100E+02 -.281E+02   0.823E-03 -.117E-03 0.124E-02
   -.797E+02 -.884E+00 -.112E+03   0.964E+02 -.898E+01 0.139E+03   -.167E+02 0.986E+01 -.267E+02   0.801E-03 -.218E-03 0.545E-03
   -.846E+02 0.245E+01 -.960E+02   0.100E+03 -.135E+02 0.123E+03   -.153E+02 0.111E+02 -.274E+02   0.575E-03 -.105E-03 0.143E-02
   -.513E+02 0.770E+02 0.111E+03   0.519E+02 -.967E+02 -.138E+03   -.613E+00 0.197E+02 0.273E+02   0.409E-03 -.857E-03 -.107E-02
   -.497E+02 0.812E+02 0.106E+03   0.500E+02 -.101E+03 -.132E+03   -.281E+00 0.197E+02 0.261E+02   0.567E-03 -.108E-02 -.877E-03
   -.361E+02 0.641E+02 0.970E+02   0.347E+02 -.829E+02 -.126E+03   0.143E+01 0.189E+02 0.290E+02   0.296E-03 -.602E-03 -.131E-02
   0.481E+02 -.754E+02 -.101E+03   -.479E+02 0.950E+02 0.129E+03   -.231E+00 -.197E+02 -.281E+02   -.312E-03 0.769E-03 0.124E-02
   0.406E+02 -.686E+02 -.112E+03   -.404E+02 0.880E+02 0.139E+03   -.180E+00 -.194E+02 -.267E+02   -.214E-03 0.802E-03 0.546E-03
   0.402E+02 -.745E+02 -.960E+02   -.383E+02 0.933E+02 0.123E+03   -.193E+01 -.188E+02 -.274E+02   -.196E-03 0.549E-03 0.143E-02
   -.410E+02 -.829E+02 0.111E+03   0.578E+02 0.933E+02 -.138E+03   -.167E+02 -.104E+02 0.273E+02   0.536E-03 0.784E-03 -.107E-02
   -.455E+02 -.836E+02 0.106E+03   0.624E+02 0.937E+02 -.132E+03   -.169E+02 -.101E+02 0.261E+02   0.653E-03 0.103E-02 -.877E-03
   -.375E+02 -.633E+02 0.970E+02   0.545E+02 0.715E+02 -.126E+03   -.170E+02 -.819E+01 0.290E+02   0.371E-03 0.558E-03 -.132E-02
   0.412E+02 0.794E+02 -.101E+03   -.584E+02 -.890E+02 0.129E+03   0.171E+02 0.963E+01 -.281E+02   -.512E-03 -.652E-03 0.124E-02
   0.391E+02 0.695E+02 -.112E+03   -.560E+02 -.790E+02 0.139E+03   0.169E+02 0.955E+01 -.267E+02   -.591E-03 -.586E-03 0.545E-03
   0.444E+02 0.721E+02 -.960E+02   -.617E+02 -.798E+02 0.123E+03   0.173E+02 0.775E+01 -.274E+02   -.375E-03 -.443E-03 0.143E-02
   -.941E+02 -.369E+01 0.107E+03   0.111E+03 -.582E+01 -.134E+03   -.171E+02 0.952E+01 0.267E+02   0.100E-02 -.498E-04 -.131E-02
   -.807E+02 -.286E+00 0.982E+02   0.975E+02 -.968E+01 -.125E+03   -.167E+02 0.997E+01 0.266E+02   0.867E-03 -.142E-03 -.894E-03
   -.105E+03 -.104E+02 0.105E+03   0.124E+03 0.196E+01 -.132E+03   -.186E+02 0.843E+01 0.274E+02   0.132E-02 -.143E-03 -.842E-03
   0.901E+02 0.238E+01 -.977E+02   -.107E+03 0.788E+01 0.125E+03   0.167E+02 -.103E+02 -.274E+02   -.648E-03 0.144E-03 0.108E-02
   0.767E+02 0.130E+01 -.108E+03   -.932E+02 0.880E+01 0.136E+03   0.165E+02 -.101E+02 -.287E+02   -.662E-03 0.182E-03 0.103E-02
   0.105E+03 0.561E+01 -.110E+03   -.123E+03 0.354E+01 0.136E+03   0.179E+02 -.915E+01 -.259E+02   -.122E-02 0.153E-03 0.105E-02
   0.503E+02 -.797E+02 0.107E+03   -.506E+02 0.993E+02 -.134E+03   0.330E+00 -.196E+02 0.267E+02   -.458E-03 0.892E-03 -.131E-02
   0.406E+02 -.698E+02 0.982E+02   -.403E+02 0.892E+02 -.125E+03   -.278E+00 -.195E+02 0.266E+02   -.311E-03 0.823E-03 -.897E-03
   0.617E+02 -.862E+02 0.105E+03   -.637E+02 0.106E+03 -.132E+03   0.199E+01 -.203E+02 0.274E+02   -.540E-03 0.122E-02 -.841E-03
   -.471E+02 0.769E+02 -.977E+02   0.466E+02 -.965E+02 0.125E+03   0.518E+00 0.196E+02 -.274E+02   0.200E-03 -.634E-03 0.108E-02
   -.395E+02 0.658E+02 -.108E+03   0.390E+02 -.851E+02 0.136E+03   0.495E+00 0.193E+02 -.287E+02   0.172E-03 -.663E-03 0.102E-02
   -.575E+02 0.883E+02 -.110E+03   0.585E+02 -.108E+03 0.136E+03   -.102E+01 0.201E+02 -.259E+02   0.474E-03 -.114E-02 0.104E-02
   0.439E+02 0.834E+02 0.107E+03   -.607E+02 -.935E+02 -.134E+03   0.168E+02 0.101E+02 0.267E+02   -.544E-03 -.841E-03 -.131E-02
   0.401E+02 0.701E+02 0.982E+02   -.571E+02 -.796E+02 -.125E+03   0.170E+02 0.949E+01 0.266E+02   -.560E-03 -.680E-03 -.897E-03
   0.437E+02 0.965E+02 0.105E+03   -.603E+02 -.108E+03 -.132E+03   0.166E+02 0.119E+02 0.274E+02   -.784E-03 -.108E-02 -.841E-03
   -.430E+02 -.793E+02 -.977E+02   0.603E+02 0.886E+02 0.125E+03   -.173E+02 -.936E+01 -.274E+02   0.450E-03 0.490E-03 0.108E-02
   -.372E+02 -.671E+02 -.108E+03   0.542E+02 0.763E+02 0.136E+03   -.170E+02 -.924E+01 -.287E+02   0.489E-03 0.480E-03 0.103E-02
   -.477E+02 -.939E+02 -.110E+03   0.646E+02 0.105E+03 0.136E+03   -.169E+02 -.109E+02 -.259E+02   0.745E-03 0.984E-03 0.104E-02
   -.638E+02 -.280E+02 0.688E+01   0.894E+02 0.478E+02 -.697E+01   -.257E+02 -.197E+02 0.885E-01   0.104E-02 0.920E-03 0.516E-04
   -.633E+02 -.255E+02 0.494E+01   0.891E+02 0.448E+02 -.467E+01   -.258E+02 -.193E+02 -.263E+00   0.967E-03 0.750E-03 0.140E-03
   -.646E+02 -.224E+02 -.119E+02   0.904E+02 0.412E+02 0.113E+02   -.258E+02 -.188E+02 0.667E+00   0.979E-03 0.812E-03 -.209E-03
   0.634E+02 0.260E+02 0.532E+01   -.890E+02 -.455E+02 -.522E+01   0.256E+02 0.195E+02 -.987E-01   -.107E-02 -.843E-03 -.181E-03
   0.641E+02 0.241E+02 -.701E+01   -.902E+02 -.433E+02 0.706E+01   0.262E+02 0.191E+02 -.500E-01   -.939E-03 -.867E-03 -.160E-03
   0.642E+02 0.233E+02 0.207E+01   -.899E+02 -.425E+02 -.163E+01   0.257E+02 0.191E+02 -.439E+00   -.110E-02 -.826E-03 0.449E-03
   0.562E+02 -.412E+02 0.688E+01   -.861E+02 0.536E+02 -.697E+01   0.299E+02 -.124E+02 0.885E-01   -.132E-02 0.443E-03 0.515E-04
   0.537E+02 -.421E+02 0.493E+01   -.833E+02 0.548E+02 -.467E+01   0.296E+02 -.127E+02 -.263E+00   -.113E-02 0.461E-03 0.140E-03
   0.517E+02 -.447E+02 -.119E+02   -.809E+02 0.577E+02 0.113E+02   0.292E+02 -.130E+02 0.668E+00   -.119E-02 0.445E-03 -.208E-03
   -.542E+02 0.419E+02 0.532E+01   0.839E+02 -.543E+02 -.522E+01   -.297E+02 0.124E+02 -.987E-01   0.126E-02 -.502E-03 -.182E-03
   -.529E+02 0.434E+02 -.701E+01   0.826E+02 -.565E+02 0.706E+01   -.296E+02 0.131E+02 -.501E-01   0.122E-02 -.378E-03 -.161E-03
   -.523E+02 0.439E+02 0.207E+01   0.817E+02 -.566E+02 -.162E+01   -.294E+02 0.126E+02 -.440E+00   0.127E-02 -.542E-03 0.448E-03
   0.760E+01 0.693E+02 0.689E+01   -.337E+01 -.101E+03 -.697E+01   -.423E+01 0.321E+02 0.887E-01   0.275E-03 -.136E-02 0.490E-04
   0.960E+01 0.676E+02 0.494E+01   -.575E+01 -.995E+02 -.467E+01   -.384E+01 0.320E+02 -.263E+00   0.168E-03 -.121E-02 0.140E-03
   0.129E+02 0.671E+02 -.119E+02   -.949E+01 -.989E+02 0.113E+02   -.340E+01 0.318E+02 0.668E+00   0.211E-03 -.125E-02 -.205E-03
   -.914E+01 -.679E+02 0.532E+01   0.506E+01 0.998E+02 -.522E+01   0.408E+01 -.319E+02 -.987E-01   -.193E-03 0.135E-02 -.181E-03
   -.111E+02 -.676E+02 -.701E+01   0.764E+01 0.998E+02 0.706E+01   0.347E+01 -.322E+02 -.501E-01   -.279E-03 0.124E-02 -.161E-03
   -.119E+02 -.673E+02 0.207E+01   0.815E+01 0.991E+02 -.162E+01   0.375E+01 -.318E+02 -.439E+00   -.165E-03 0.137E-02 0.449E-03
   -.848E+02 0.110E+02 0.708E+01   0.113E+03 0.402E+01 -.744E+01   -.282E+02 -.150E+02 0.359E+00   0.120E-02 0.192E-03 0.264E-04
   -.864E+02 0.117E+02 0.743E+01   0.115E+03 0.312E+01 -.797E+01   -.285E+02 -.148E+02 0.534E+00   0.119E-02 0.270E-03 -.814E-04
   -.891E+02 0.126E+02 -.186E+02   0.118E+03 0.190E+01 0.201E+02   -.288E+02 -.145E+02 -.147E+01   0.120E-02 0.170E-03 0.141E-03
   0.852E+02 -.100E+02 0.723E+01   -.113E+03 -.499E+01 -.755E+01   0.282E+02 0.150E+02 0.319E+00   -.121E-02 -.831E-04 -.130E-03
   0.965E+02 -.233E+02 -.615E+01   -.126E+03 0.874E+01 0.611E+01   0.297E+02 0.145E+02 0.393E-01   -.925E-03 -.333E-03 -.180E-03
   0.881E+02 -.112E+02 0.901E+01   -.117E+03 -.357E+01 -.108E+02   0.285E+02 0.148E+02 0.180E+01   -.125E-02 0.761E-05 0.201E-03
   0.329E+02 -.789E+02 0.708E+01   -.600E+02 0.958E+02 -.744E+01   0.271E+02 -.169E+02 0.358E+00   -.770E-03 0.947E-03 0.262E-04
   0.331E+02 -.807E+02 0.743E+01   -.602E+02 0.980E+02 -.797E+01   0.271E+02 -.173E+02 0.534E+00   -.826E-03 0.892E-03 -.819E-04
   0.337E+02 -.835E+02 -.186E+02   -.606E+02 0.101E+03 0.201E+02   0.270E+02 -.177E+02 -.147E+01   -.749E-03 0.956E-03 0.142E-03
   -.339E+02 0.788E+02 0.723E+01   0.610E+02 -.958E+02 -.755E+01   -.271E+02 0.169E+02 0.319E+00   0.676E-03 -.101E-02 -.130E-03
   -.281E+02 0.952E+02 -.615E+01   0.555E+02 -.114E+03 0.611E+01   -.274E+02 0.185E+02 0.399E-01   0.752E-03 -.640E-03 -.178E-03
   -.343E+02 0.819E+02 0.902E+01   0.614E+02 -.992E+02 -.108E+02   -.271E+02 0.173E+02 0.180E+01   0.618E-03 -.108E-02 0.201E-03
   0.519E+02 0.679E+02 0.708E+01   -.530E+02 -.998E+02 -.744E+01   0.107E+01 0.319E+02 0.358E+00   -.434E-03 -.114E-02 0.278E-04
   0.533E+02 0.690E+02 0.743E+01   -.548E+02 -.101E+03 -.797E+01   0.147E+01 0.321E+02 0.534E+00   -.359E-03 -.116E-02 -.801E-04
   0.554E+02 0.709E+02 -.186E+02   -.573E+02 -.103E+03 0.201E+02   0.186E+01 0.322E+02 -.147E+01   -.449E-03 -.113E-02 0.141E-03
   -.513E+02 -.688E+02 0.723E+01   0.524E+02 0.101E+03 -.755E+01   -.112E+01 -.320E+02 0.319E+00   0.534E-03 0.109E-02 -.129E-03
   -.684E+02 -.719E+02 -.615E+01   0.707E+02 0.105E+03 0.611E+01   -.226E+01 -.330E+02 0.395E-01   0.176E-03 0.971E-03 -.180E-03
   -.537E+02 -.707E+02 0.902E+01   0.552E+02 0.103E+03 -.108E+02   -.146E+01 -.321E+02 0.180E+01   0.629E-03 0.108E-02 0.199E-03
   -.177E-03 -.574E-03 0.318E+02   0.260E-03 0.614E-03 -.646E+02   -.839E-04 -.358E-04 0.327E+02   -.940E-06 -.187E-05 -.868E-03
   -.161E-03 -.305E-03 0.523E+02   0.153E-03 0.297E-03 -.812E+02   0.602E-05 0.811E-05 0.289E+02   -.261E-05 -.325E-06 -.126E-02
   -.335E-03 -.172E-02 -.713E+02   0.194E-03 0.176E-02 0.996E+02   0.140E-03 -.437E-04 -.283E+02   -.708E-06 -.172E-05 0.121E-02
   -.963E-04 0.626E-03 0.379E+02   0.255E-03 -.628E-03 -.707E+02   -.161E-03 0.107E-05 0.328E+02   -.149E-05 -.458E-08 -.106E-02
   -.116E-02 -.508E-03 -.582E+00   0.120E-02 0.491E-03 0.212E+00   -.421E-04 0.643E-05 0.383E+00   -.336E-06 0.256E-05 -.109E-03
   0.442E-03 0.333E-03 0.427E+02   -.327E-03 -.220E-03 -.753E+02   -.119E-03 -.117E-03 0.326E+02   -.101E-05 -.265E-05 -.800E-03
   0.106E+03 0.497E+02 0.138E+02   -.104E+03 -.503E+02 -.136E+02   -.196E+01 0.615E+00 -.135E+00   -.359E-03 -.554E-03 -.981E-05
   0.104E+03 0.428E+02 0.331E+02   -.102E+03 -.438E+02 -.321E+02   -.187E+01 0.952E+00 -.102E+01   -.481E-03 -.907E-03 -.673E-04
   0.108E+03 0.449E+02 -.555E+02   -.106E+03 -.462E+02 0.544E+02   -.181E+01 0.123E+01 0.107E+01   -.393E-03 -.582E-03 -.245E-04
   -.107E+03 -.487E+02 0.205E+02   0.105E+03 0.494E+02 -.199E+02   0.193E+01 -.740E+00 -.534E+00   0.458E-03 0.663E-03 -.840E-04
   -.870E+02 -.725E+01 -.110E+02   0.865E+02 0.103E+02 0.109E+02   0.547E+00 -.301E+01 0.960E-01   0.360E-03 0.643E-03 -.363E-03
   -.110E+03 -.520E+02 0.116E+02   0.108E+03 0.530E+02 -.118E+02   0.188E+01 -.101E+01 0.272E+00   0.393E-03 0.502E-03 0.470E-03
   -.961E+02 0.671E+02 0.138E+02   0.956E+02 -.651E+02 -.136E+02   0.448E+00 -.201E+01 -.135E+00   0.661E-03 -.340E-04 -.957E-05
   -.890E+02 0.685E+02 0.331E+02   0.889E+02 -.664E+02 -.321E+02   0.111E+00 -.210E+01 -.102E+01   0.103E-02 0.443E-04 -.705E-04
   -.927E+02 0.707E+02 -.555E+02   0.929E+02 -.685E+02 0.544E+02   -.162E+00 -.218E+01 0.107E+01   0.696E-03 -.526E-04 -.253E-04
   0.955E+02 -.680E+02 0.205E+02   -.952E+02 0.660E+02 -.199E+02   -.326E+00 0.204E+01 -.534E+00   -.806E-03 0.661E-04 -.846E-04
   0.498E+02 -.717E+02 -.110E+02   -.521E+02 0.698E+02 0.109E+02   0.234E+01 0.198E+01 0.960E-01   -.741E-03 -.144E-04 -.365E-03
   0.100E+03 -.691E+02 0.116E+02   -.999E+02 0.669E+02 -.118E+02   -.647E-01 0.213E+01 0.272E+00   -.626E-03 0.912E-04 0.465E-03
   -.101E+02 -.117E+03 0.138E+02   0.856E+01 0.115E+03 -.136E+02   0.151E+01 0.139E+01 -.135E+00   -.300E-03 0.588E-03 -.124E-04
   -.148E+02 -.111E+03 0.331E+02   0.130E+02 0.110E+03 -.321E+02   0.176E+01 0.114E+01 -.102E+01   -.553E-03 0.865E-03 -.696E-04
   -.149E+02 -.116E+03 -.555E+02   0.129E+02 0.115E+03 0.544E+02   0.197E+01 0.950E+00 0.107E+01   -.304E-03 0.626E-03 -.241E-04
   0.111E+02 0.117E+03 0.205E+02   -.954E+01 -.115E+03 -.199E+02   -.161E+01 -.130E+01 -.534E+00   0.339E-03 -.729E-03 -.811E-04
   0.372E+02 0.790E+02 -.110E+02   -.343E+02 -.800E+02 0.109E+02   -.288E+01 0.103E+01 0.961E-01   0.382E-03 -.632E-03 -.364E-03
   0.984E+01 0.121E+03 0.116E+02   -.803E+01 -.120E+03 -.118E+02   -.181E+01 -.112E+01 0.272E+00   0.234E-03 -.591E-03 0.468E-03
   0.316E-03 0.573E-03 -.299E+02   -.321E-03 -.578E-03 0.307E+02   -.527E-05 0.263E-05 -.845E+00   0.291E-05 -.960E-06 0.342E-03
   -.297E-02 0.251E-03 -.885E+02   0.291E-02 -.243E-03 0.879E+02   0.672E-04 0.121E-05 0.602E+00   0.111E-05 0.214E-05 -.131E-03
   -.938E-03 -.149E-02 -.423E+02   0.889E-03 0.145E-02 0.425E+02   0.538E-04 0.406E-04 -.177E+00   -.214E-05 0.314E-05 0.706E-03
   -.379E-03 -.198E-02 0.715E+02   0.372E-03 0.197E-02 -.709E+02   0.699E-05 0.262E-04 -.560E+00   0.369E-05 0.842E-06 -.227E-03
   0.180E-02 0.205E-02 0.132E+02   -.180E-02 -.201E-02 -.145E+02   -.923E-05 -.445E-04 0.139E+01   0.235E-05 -.326E-06 -.678E-03
   -.121E-04 -.254E-02 0.580E+02   0.311E-04 0.250E-02 -.584E+02   -.194E-04 0.419E-04 0.344E+00   0.162E-05 0.116E-05 -.116E-03
   -.516E-03 -.172E-02 -.397E+02   0.506E-03 0.171E-02 0.401E+02   0.166E-04 0.139E-04 -.362E+00   -.187E-06 0.514E-06 0.143E-03
   -.976E-04 -.369E-03 -.370E+02   0.756E-04 0.363E-03 0.382E+02   0.994E-05 0.816E-05 -.123E+01   0.119E-05 0.221E-05 0.141E-03
   0.219E-02 -.417E-02 -.689E+02   -.212E-02 0.409E-02 0.682E+02   -.466E-04 0.836E-04 0.676E+00   0.337E-06 0.756E-06 0.823E-03
   -.540E-03 0.258E-03 0.630E+02   0.519E-03 -.252E-03 -.630E+02   0.195E-04 -.888E-05 0.341E-01   0.379E-06 -.903E-06 -.709E-03
   -.748E-03 0.326E-03 0.681E+02   0.758E-03 -.323E-03 -.676E+02   -.164E-04 0.432E-07 -.520E+00   0.414E-05 -.596E-06 -.379E-03
   0.596E-03 0.284E-02 0.293E+02   -.611E-03 -.283E-02 -.299E+02   0.180E-04 -.210E-04 0.633E+00   0.343E-06 0.443E-05 -.128E-03
   0.100E+02 0.410E+02 0.636E+01   -.112E+02 -.403E+02 -.623E+01   0.114E+01 -.651E+00 -.135E+00   -.195E-03 -.145E-06 0.814E-06
   0.813E+01 0.404E+02 0.513E+01   -.922E+01 -.396E+02 -.448E+01   0.109E+01 -.756E+00 -.643E+00   -.300E-03 0.793E-04 0.295E-04
   0.772E+01 0.400E+02 -.120E+02   -.884E+01 -.391E+02 0.113E+02   0.113E+01 -.884E+00 0.629E+00   -.259E-03 0.927E-05 -.868E-04
   -.972E+01 -.403E+02 0.548E+01   0.109E+02 0.395E+02 -.505E+01   -.116E+01 0.740E+00 -.426E+00   0.242E-03 0.340E-04 -.989E-04
   -.590E+01 -.439E+02 -.570E+01   0.629E+01 0.434E+02 0.571E+01   -.396E+00 0.554E+00 -.156E-01   0.304E-03 -.166E-04 -.132E-03
   -.940E+01 -.396E+02 0.403E+01   0.106E+02 0.388E+02 -.416E+01   -.119E+01 0.798E+00 0.123E+00   0.216E-03 0.920E-04 0.402E-03
   -.405E+02 -.118E+02 0.636E+01   0.405E+02 0.105E+02 -.622E+01   -.834E-02 0.132E+01 -.135E+00   0.972E-04 -.169E-03 0.307E-05
   -.391E+02 -.132E+02 0.513E+01   0.389E+02 0.118E+02 -.448E+01   0.108E+00 0.132E+01 -.644E+00   0.827E-04 -.303E-03 0.303E-04
   -.385E+02 -.133E+02 -.120E+02   0.383E+02 0.119E+02 0.113E+02   0.200E+00 0.142E+01 0.629E+00   0.120E-03 -.233E-03 -.909E-04
   0.397E+02 0.117E+02 0.548E+01   -.397E+02 -.104E+02 -.505E+01   -.603E-01 -.137E+01 -.426E+00   -.149E-03 0.189E-03 -.100E-03
   0.410E+02 0.169E+02 -.570E+01   -.407E+02 -.162E+02 0.571E+01   -.282E+00 -.620E+00 -.156E-01   -.137E-03 0.268E-03 -.129E-03
   0.390E+02 0.117E+02 0.403E+01   -.389E+02 -.102E+02 -.416E+01   -.953E-01 -.143E+01 0.123E+00   -.193E-03 0.142E-03 0.401E-03
   0.305E+02 -.292E+02 0.636E+01   -.294E+02 0.298E+02 -.623E+01   -.114E+01 -.666E+00 -.135E+00   0.990E-04 0.169E-03 0.182E-05
   0.309E+02 -.272E+02 0.513E+01   -.297E+02 0.278E+02 -.448E+01   -.120E+01 -.569E+00 -.644E+00   0.219E-03 0.225E-03 0.312E-04
   0.308E+02 -.267E+02 -.120E+02   -.295E+02 0.272E+02 0.113E+02   -.133E+01 -.537E+00 0.629E+00   0.141E-03 0.223E-03 -.897E-04
   -.300E+02 0.285E+02 0.548E+01   0.288E+02 -.292E+02 -.505E+01   0.122E+01 0.635E+00 -.426E+00   -.911E-04 -.223E-03 -.100E-03
   -.351E+02 0.271E+02 -.570E+01   0.344E+02 -.271E+02 0.571E+01   0.678E+00 0.660E-01 -.154E-01   -.165E-03 -.252E-03 -.132E-03
   -.296E+02 0.280E+02 0.403E+01   0.283E+02 -.286E+02 -.416E+01   0.129E+01 0.633E+00 0.123E+00   -.240E-04 -.234E-03 0.402E-03
   0.235E-03 0.100E-03 -.749E+02   -.258E-03 -.105E-03 0.828E+02   0.295E-04 0.340E-05 -.784E+01   -.423E-06 0.161E-08 0.713E-04
   -.348E-03 -.856E-05 0.579E+02   0.363E-03 -.698E-05 -.651E+02   -.185E-04 0.228E-04 0.722E+01   -.287E-06 -.143E-06 -.919E-04
   0.156E-03 0.211E-03 -.710E+02   -.178E-03 -.229E-03 0.789E+02   0.176E-04 0.195E-04 -.790E+01   -.118E-06 -.345E-06 0.980E-04
   0.618E-04 -.137E-04 -.747E+02   -.799E-04 0.108E-04 0.825E+02   0.177E-04 0.437E-05 -.786E+01   -.157E-06 -.163E-06 0.591E-04
   -.458E-04 -.714E-04 -.634E+02   0.495E-04 0.716E-04 0.707E+02   -.112E-05 -.270E-05 -.730E+01   -.372E-06 0.626E-07 0.223E-05
 -----------------------------------------------------------------------------------------------
   0.856E-03 0.440E-03 -.745E+02   0.462E-12 -.313E-12 -.185E-12   -.101E-02 -.451E-03 0.745E+02   0.865E-05 0.226E-05 -.250E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84339      0.68307      0.42688         0.002984     -0.005223     -0.003870
      2.84347      0.68801      7.33370        -0.004096     -0.005863     -0.000079
      2.93725      0.73896     14.21921         0.012829     -0.003349     -0.005292
      1.89831      7.56377      6.38325        -0.010907      0.000372      0.003723
      1.83191      7.57757     13.29234        -0.003550     -0.001948      0.002790
      1.82849      7.52659     20.22739        -0.013061     -0.000170      0.008065
      7.53890      2.12092      0.42687         0.003038      0.005197     -0.003852
      7.53460      2.11851      7.33370         0.007121     -0.000628     -0.000090
      7.44355      2.17425     14.21921        -0.003502      0.012785     -0.005324
     -2.72349      6.13451      6.38325         0.005120     -0.009664      0.003710
     -2.70221      6.07009     13.29235         0.003354     -0.002090      0.002794
     -2.65637      6.09263     20.22740         0.006642     -0.011228      0.008043
      3.94594      5.46843      0.42687        -0.006001      0.000030     -0.003861
      3.95017      5.46590      7.33370        -0.003015      0.006469     -0.000088
      3.94741      5.35919     14.21921        -0.009321     -0.009429     -0.005328
      0.82518      2.84654      6.38325         0.005796      0.009263      0.003725
      0.87032      2.89717     13.29235         0.000130      0.004023      0.002780
      0.82789      2.92562     20.22740         0.006399      0.011374      0.008047
      1.93029      7.58336      3.87989        -0.002550      0.002965     -0.002552
      1.83064      7.57354     10.77588        -0.003697      0.000096      0.000254
      1.98549      7.62192     17.73117         0.002302      0.001377      0.005209
      2.88447      0.71376      2.92960         0.010661     -0.000459      0.003247
      2.89717      0.71677      9.83625         0.015956      0.001643      0.004529
      2.80752      0.66914     16.71724        -0.004461     -0.002138     -0.003723
     -2.75643      6.15241      3.87989        -0.001302     -0.003695     -0.002550
     -2.69812      6.07103     10.77588         0.001766     -0.003259      0.000265
     -2.81747      6.18094     17.73118        -0.002345      0.001314      0.005173
      7.49180      2.14113      2.92960        -0.004909      0.009471      0.003262
      7.48284      2.15063      9.83625        -0.009416      0.013025      0.004581
      7.56888      2.09680     16.71724         0.004101     -0.002787     -0.003707
      0.82616      2.80906      3.87989         0.003839      0.000725     -0.002539
      0.86748      2.90025     10.77588         0.001925      0.003168      0.000262
      0.83195      2.74195     17.73118         0.000068     -0.002669      0.005225
      3.95199      5.41752      2.92959        -0.005751     -0.009002      0.003255
      3.94824      5.40501      9.83625        -0.006551     -0.014641      0.004562
      3.95180      5.50648     16.71723         0.000366      0.004939     -0.003715
     -0.85210      4.03378      1.67695        -0.002899      0.002394      0.001749
     -0.84909      4.02885      8.57319        -0.003192      0.003029      0.002699
     -0.83749      4.01904     15.48680        -0.002822      0.004181     -0.002161
      5.62466      4.24299      5.12493         0.000969     -0.001119     -0.002480
      5.66270      4.18811     12.03292         0.005496     -0.003618      0.001895
      5.61846      4.24504     18.97230        -0.001100     -0.000238      0.002144
      1.70877      5.51757      1.67695        -0.000606     -0.003716      0.001741
      1.71153      5.52264      8.57319        -0.001053     -0.004268      0.002692
      1.71421      5.53763     15.48677        -0.002194     -0.004619     -0.002131
      3.06530      2.74960      5.12493         0.000470      0.001401     -0.002477
      3.09380      2.81002     12.03294         0.000383      0.006540      0.001887
      3.06661      2.74319     18.97231         0.000761     -0.000817      0.002148
     -0.85666      6.99346      1.67695         0.003505      0.001333      0.001747
     -0.86244      6.99332      8.57319         0.004186      0.001278      0.002696
     -0.87674      6.98815     15.48679         0.005018      0.000373     -0.002142
      5.63828      1.27983      5.12493        -0.001439     -0.000290     -0.002478
      5.57171      1.27431     12.03293        -0.005860     -0.002958      0.001878
      5.64315      1.28416     18.97230         0.000361      0.001010      0.002151
      5.01813      1.03658      1.65247         0.005448     -0.004025     -0.000804
      5.02528      1.03221      8.54028         0.005657     -0.003659     -0.009623
      5.02979      1.01966     15.57498         0.006410     -0.006643      0.008377
     -0.24111      7.23880      5.10555        -0.006277      0.006285     -0.001206
     -0.30861      7.22653     12.03307        -0.002972      0.000651     -0.000024
     -0.24947      7.24894     18.86444        -0.006370      0.009161     -0.006501
      6.14539      3.82754      1.65248         0.000765      0.006715     -0.000807
      6.14560      3.83592      8.54028         0.000411      0.006676     -0.009618
      6.15419      3.84610     15.57498         0.002589      0.008835      0.008383
     -1.37235      4.44419      5.10556        -0.002287     -0.008578     -0.001218
     -1.32798      4.39186     12.03305         0.000923     -0.002895     -0.000017
     -1.37697      4.43189     18.86442        -0.004810     -0.010064     -0.006498
      3.16472      3.40830      1.65248        -0.006212     -0.002707     -0.000809
      3.15736      3.40429      8.54028        -0.005990     -0.002965     -0.009613
      3.14421      3.40665     15.57499        -0.008913     -0.002219      0.008392
      1.61347      4.86182      5.10556         0.008583      0.002311     -0.001218
      1.63657      4.92642     12.03306         0.002074      0.002243     -0.000033
      1.62644      4.86397     18.86442         0.011099      0.000920     -0.006503
      0.00001      0.00000      1.88923        -0.000001      0.000002      0.012146
     -4.77607      8.27241      8.91040        -0.000003      0.000000     -0.004820
      4.77607      8.27241     15.03740        -0.000001     -0.000005      0.000285
      0.00001      0.00000      5.35445        -0.000003     -0.000001      0.001907
     -4.77607      8.27240     12.01988        -0.000007     -0.000008      0.012777
      0.00000      0.00001     19.32457        -0.000004     -0.000007      0.008817
      1.19891      2.08290      1.65961        -0.005471     -0.000212     -0.000329
      1.19082      2.05402      8.62767        -0.004961     -0.000659      0.001694
      1.17945      2.02509     15.44156        -0.006153     -0.005092     -0.001009
      3.57650      6.19630      5.13816         0.005422      0.001051     -0.000572
      3.63474      6.35295     12.03314         0.011186      0.002262      0.001072
      3.59303      6.22777     18.92009         0.005467      0.002177     -0.002385
      2.37279      8.26924      1.65960         0.002911     -0.004625     -0.000332
      7.17791      0.00427      8.62767         0.003062     -0.003961      0.001676
      7.20863      0.00887     15.44156         0.007522     -0.002739     -0.001021
     -2.37832      8.27160      5.13816        -0.003629      0.004162     -0.000565
     -2.54311      8.24371     12.03314        -0.007560      0.008552      0.001072
     -2.41383      8.27019     18.92009        -0.004626      0.003640     -0.002388
     -3.57168      6.19269      1.65960         0.002561      0.004832     -0.000320
      5.95951      6.21412      8.62767         0.001913      0.004635      0.001687
      5.94014      6.23842     15.44156        -0.001345      0.007902     -0.001012
     -1.19817      2.07692      5.13816        -0.001801     -0.005217     -0.000571
     -1.09164      1.94814     12.03314        -0.003608     -0.010808      0.001068
     -1.17920      2.04688     18.92009        -0.000843     -0.005827     -0.002391
      0.00000      5.51494      6.88516        -0.000006     -0.000003      0.005776
     -0.00002      5.51492     13.74009         0.000011      0.000012      0.000429
     -0.00000      5.51493     20.64900         0.000003      0.000007      0.005238
      4.77608      2.75747      6.85767         0.000004      0.000011     -0.000887
      4.77607      2.75748     13.74752        -0.000003     -0.000004     -0.009704
      4.77608      2.75747     20.66026         0.000002      0.000006     -0.001424
      4.77608      2.75747      3.41224         0.000007      0.000004      0.001883
      4.77607      2.75747     10.33524        -0.000010      0.000005      0.005539
      4.77607      2.75746     17.23260         0.000018      0.000004     -0.002803
      0.00000      5.51494      3.38735        -0.000000     -0.000003      0.000759
     -0.00000      5.51494     10.31968        -0.000001      0.000002      0.001145
      0.00000      5.51494     17.15100         0.000004     -0.000009     -0.003342
      3.66675      0.25002      1.67147         0.007370     -0.003998     -0.000153
      3.67205      0.25178      8.57987         0.008064     -0.003409     -0.000457
      3.67256      0.25017     15.49088         0.007484     -0.004167      0.000525
      1.11189      8.02203      5.12921        -0.006702      0.003763     -0.000234
      1.03307      8.01931     12.03400        -0.008113     -0.000508      0.000356
      1.10556      8.02410     18.94311        -0.005217      0.003579     -0.002507
      7.50226      3.05048      1.67147        -0.000235      0.008375     -0.000186
      7.49809      3.05420      8.57987        -0.001111      0.008716     -0.000485
      7.49920      3.05544     15.49088        -0.000082      0.008641      0.000566
     -2.72714      5.22432      5.12921         0.000066     -0.007662     -0.000211
     -2.68538      5.15742     12.03399         0.004466     -0.006752      0.000354
     -2.72578      5.21780     18.94311        -0.000393     -0.006324     -0.002461
      3.15923      4.97191      1.67146        -0.007152     -0.004387     -0.000149
      3.15810      4.96643      8.57987        -0.006940     -0.005352     -0.000484
      3.15644      4.96680     15.49087        -0.007412     -0.004443      0.000546
      1.61526      3.29848      5.12921         0.006576      0.003902     -0.000271
      1.65230      3.36809     12.03400         0.003589      0.007252      0.000390
      1.62022      3.30291     18.94311         0.005600      0.002751     -0.002526
      0.00000      0.00000      6.33373         0.000007     -0.000001     -0.015298
      4.77608      8.27240     14.03585        -0.000002      0.000007      0.013380
      0.00000      0.00001     20.30254        -0.000004      0.000002     -0.012076
     -4.77607      8.27241      2.86796         0.000001      0.000001     -0.011055
      0.00000      0.00000      9.90964         0.000003     -0.000002     -0.015807
 -----------------------------------------------------------------------------------
    total drift:                               -0.000150     -0.000009      0.005917


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.13347330 eV

  energy  without entropy=     -926.13347330  energy(sigma->0) =     -926.13347330
 
 d Force = 0.2486894E-03[ 0.162E-03, 0.335E-03]  d Energy = 0.2426679E-03 0.602E-05
 d Force = 0.1869281E+01[ 0.187E+01, 0.187E+01]  d Ewald  = 0.1869279E+01 0.241E-05


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


    POTLOK:  cpu time    0.05: real time    0.05


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


 stress matrix after NEB project (eV)
    -38.76983     -0.00109     -0.00005
     -0.00109    -38.77189     -0.00025
     -0.00005     -0.00025    -42.93516
  FORCES: max atom, RMS     0.016713    0.008530
  FORCE total and by dimension    0.097631    0.015956
  Stress total and by dimension   69.640411   42.935155
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.184E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9165
 eigenvalue spectrum of G is  1.0657  0.7673


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


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

 real space projection operators:
  total allocation   :      61210.22 KBytes
  max/ min on nodes  :       5726.98       4775.88

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.02: real time    9.06


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.78: real time    1.79
       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    1.90: real time    1.91

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.1083509E-03  (-0.8374936E-03)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8039827 magnetization 

 Broyden mixing:
  rms(total) = 0.22719E-02    rms(broyden)= 0.22633E-02
  rms(prec ) = 0.23073E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.01508704
  -Hartree energ DENC   =    -17295.25943816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49725220
  PAW double counting   =    101808.96988615  -101804.34861806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.20695484
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13358168 eV

  energy without entropy =     -926.13358168  energy(sigma->0) =     -926.13358168


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    1.26

 eigenvalue-minimisations  :  4159
 total energy-change (2. order) :-0.2098728E-04  (-0.2412194E-04)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8039436 magnetization 

 Broyden mixing:
  rms(total) = 0.94178E-03    rms(broyden)= 0.93885E-03
  rms(prec ) = 0.98734E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9983
  0.9983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.01508704
  -Hartree energ DENC   =    -17295.29094516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49967420
  PAW double counting   =    101808.97770430  -101804.35677268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.17755437
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13360267 eV

  energy without entropy =     -926.13360267  energy(sigma->0) =     -926.13360267


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.78: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.2612273E-05  (-0.7961367E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8039287 magnetization 

 Broyden mixing:
  rms(total) = 0.54434E-03    rms(broyden)= 0.54389E-03
  rms(prec ) = 0.57240E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4947
  1.0310  1.9584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.01508704
  -Hartree energ DENC   =    -17295.29504158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.50011741
  PAW double counting   =    101809.25783654  -101804.63719969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.17360378
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13360006 eV

  energy without entropy =     -926.13360006  energy(sigma->0) =     -926.13360006


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.67: real time    0.67
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  3491
 total energy-change (2. order) : 0.4949252E-06  (-0.3767415E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8039287 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.01508704
  -Hartree energ DENC   =    -17295.29196245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49999589
  PAW double counting   =    101809.56458001  -101804.94415958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.17634448
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13359956 eV

  energy without entropy =     -926.13359956  energy(sigma->0) =     -926.13359956


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




 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 -71.7486       2 -71.5065       3 -71.3510       4 -71.6114       5 -71.2468
       6 -71.6793       7 -71.7486       8 -71.5065       9 -71.3510      10 -71.6114
      11 -71.2468      12 -71.6793      13 -71.7486      14 -71.5065      15 -71.3510
      16 -71.6114      17 -71.2468      18 -71.6793      19 -71.7080      20 -71.2510
      21 -71.6307      22 -71.7267      23 -71.3589      24 -71.4952      25 -71.7080
      26 -71.2510      27 -71.6307      28 -71.7267      29 -71.3589      30 -71.4952
      31 -71.7080      32 -71.2510      33 -71.6307      34 -71.7267      35 -71.3589
      36 -71.4952      37 -71.9660      38 -71.6737      39 -71.6878      40 -71.9067
      41 -71.4202      42 -71.9157      43 -71.9660      44 -71.6737      45 -71.6878
      46 -71.9067      47 -71.4202      48 -71.9157      49 -71.9660      50 -71.6737
      51 -71.6878      52 -71.9067      53 -71.4202      54 -71.9157      55 -71.9678
      56 -71.6528      57 -71.6498      58 -71.8936      59 -71.3535      60 -71.8857
      61 -71.9678      62 -71.6528      63 -71.6498      64 -71.8936      65 -71.3535
      66 -71.8857      67 -71.9678      68 -71.6528      69 -71.6498      70 -71.8936
      71 -71.3535      72 -71.8857      73 -71.4757      74 -70.7879      75 -70.6558
      76 -71.3847      77 -68.8042      78 -71.3002      79 -44.9036      80 -44.5589
      81 -44.5514      82 -44.8039      83 -43.9571      84 -44.8099      85 -44.9036
      86 -44.5589      87 -44.5513      88 -44.8039      89 -43.9571      90 -44.8099
      91 -44.9036      92 -44.5589      93 -44.5514      94 -44.8039      95 -43.9571
      96 -44.8099      97 -44.9959      98 -44.6407      99 -45.2059     100 -44.9129
     101 -44.7606     102 -45.0753     103 -45.1445     104 -44.6988     105 -44.9522
     106 -45.0911     107 -44.6420     108 -44.9556     109 -86.8087     110 -86.5048
     111 -86.5038     112 -86.7371     113 -86.2747     114 -86.7356     115 -86.8087
     116 -86.5048     117 -86.5038     118 -86.7371     119 -86.2748     120 -86.7356
     121 -86.8087     122 -86.5048     123 -86.5038     124 -86.7371     125 -86.2747
     126 -86.7356     127 -36.1035     128 -34.6460     129 -35.9899     130 -36.2006
     131 -34.8770
 
 
 
 E-fermi :   3.2725     XC(G=0): -10.0088     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3129      2.00000
      2     -36.2604      2.00000
      3     -36.2107      2.00000
      4     -36.1976      2.00000
      5     -36.1109      2.00000
      6     -36.0793      2.00000
      7     -36.0739      2.00000
      8     -36.0350      2.00000
      9     -36.0303      2.00000
     10     -36.0277      2.00000
     11     -36.0277      2.00000
     12     -35.9356      2.00000
     13     -35.9326      2.00000
     14     -35.9325      2.00000
     15     -35.9324      2.00000
     16     -35.9297      2.00000
     17     -35.9297      2.00000
     18     -35.8722      2.00000
     19     -35.8143      2.00000
     20     -35.7693      2.00000
     21     -35.7537      2.00000
     22     -35.6859      2.00000
     23     -35.6829      2.00000
     24     -35.6829      2.00000
     25     -35.6768      2.00000
     26     -35.6735      2.00000
     27     -35.6734      2.00000
     28     -35.0983      2.00000
     29     -35.0916      2.00000
     30     -35.0915      2.00000
     31     -18.5308      2.00000
     32     -18.4831      2.00000
     33     -18.4831      2.00000
     34     -18.4399      2.00000
     35     -18.4018      2.00000
     36     -18.3908      2.00000
     37     -18.3908      2.00000
     38     -18.3299      2.00000
     39     -18.3299      2.00000
     40     -18.2117      2.00000
     41     -18.2012      2.00000
     42     -18.1463      2.00000
     43     -18.1463      2.00000
     44     -18.1397      2.00000
     45     -18.1397      2.00000
     46     -18.0039      2.00000
     47     -17.9028      2.00000
     48     -17.9028      2.00000
     49     -17.7338      2.00000
     50     -17.5597      2.00000
     51     -17.5030      2.00000
     52     -17.4682      2.00000
     53     -17.4682      2.00000
     54     -17.4426      2.00000
     55     -17.4279      2.00000
     56     -17.4081      2.00000
     57     -17.4081      2.00000
     58     -17.3588      2.00000
     59     -17.3513      2.00000
     60     -17.3513      2.00000
     61     -17.3103      2.00000
     62     -17.2991      2.00000
     63     -17.2991      2.00000
     64     -17.2823      2.00000
     65     -17.2823      2.00000
     66     -17.2815      2.00000
     67     -17.2543      2.00000
     68     -17.2543      2.00000
     69     -17.2471      2.00000
     70     -17.2261      2.00000
     71     -17.2126      2.00000
     72     -17.1881      2.00000
     73     -17.1881      2.00000
     74     -17.1737      2.00000
     75     -17.1737      2.00000
     76     -17.1405      2.00000
     77     -17.1343      2.00000
     78     -17.1343      2.00000
     79     -17.1323      2.00000
     80     -17.1271      2.00000
     81     -17.1271      2.00000
     82     -17.1098      2.00000
     83     -17.0883      2.00000
     84     -17.0883      2.00000
     85     -17.0819      2.00000
     86     -17.0819      2.00000
     87     -17.0590      2.00000
     88     -17.0590      2.00000
     89     -17.0454      2.00000
     90     -17.0453      2.00000
     91     -17.0252      2.00000
     92     -17.0158      2.00000
     93     -17.0044      2.00000
     94     -16.9956      2.00000
     95     -16.9956      2.00000
     96     -16.9875      2.00000
     97     -16.9475      2.00000
     98     -16.9475      2.00000
     99     -16.9417      2.00000
    100     -16.9307      2.00000
    101     -16.9293      2.00000
    102     -16.9293      2.00000
    103     -16.8883      2.00000
    104     -16.8879      2.00000
    105     -16.8879      2.00000
    106     -16.8698      2.00000
    107     -16.8698      2.00000
    108     -16.8617      2.00000
    109     -16.8481      2.00000
    110     -16.8481      2.00000
    111     -16.8331      2.00000
    112     -16.8331      2.00000
    113     -16.8212      2.00000
    114     -16.8092      2.00000
    115     -16.8092      2.00000
    116     -16.8001      2.00000
    117     -16.8001      2.00000
    118     -16.7867      2.00000
    119     -16.7764      2.00000
    120     -16.7764      2.00000
    121     -16.7272      2.00000
    122     -16.6890      2.00000
    123     -16.6890      2.00000
    124     -16.6609      2.00000
    125     -16.6105      2.00000
    126     -16.6105      2.00000
    127     -16.6025      2.00000
    128     -16.5719      2.00000
    129     -16.5719      2.00000
    130     -16.3784      2.00000
    131     -16.2811      2.00000
    132     -16.2811      2.00000
    133     -16.2658      2.00000
    134     -16.2638      2.00000
    135     -16.2638      2.00000
    136     -16.2160      2.00000
    137     -16.0823      2.00000
    138     -16.0823      2.00000
    139     -15.7438      2.00000
    140     -15.6345      2.00000
    141     -15.6345      2.00000
    142     -15.5556      2.00000
    143     -15.5483      2.00000
    144     -15.5483      2.00000
    145     -15.5303      2.00000
    146     -15.5303      2.00000
    147     -15.5048      2.00000
    148     -15.4552      2.00000
    149     -15.4401      2.00000
    150     -15.4401      2.00000
    151     -15.4202      2.00000
    152     -15.4202      2.00000
    153     -15.4074      2.00000
    154     -15.3849      2.00000
    155     -15.3849      2.00000
    156     -15.3827      2.00000
    157     -15.3406      2.00000
    158     -15.3162      2.00000
    159     -15.3162      2.00000
    160     -15.3028      2.00000
    161     -15.3028      2.00000
    162     -15.2927      2.00000
    163     -15.2841      2.00000
    164     -15.2737      2.00000
    165     -15.2737      2.00000
    166     -15.2676      2.00000
    167     -15.2676      2.00000
    168     -15.2492      2.00000
    169     -15.2190      2.00000
    170     -15.2190      2.00000
    171     -15.2023      2.00000
    172     -15.1429      2.00000
    173     -15.1429      2.00000
    174     -15.1342      2.00000
    175     -15.1077      2.00000
    176     -15.1077      2.00000
    177     -15.0791      2.00000
    178     -15.0768      2.00000
    179     -15.0662      2.00000
    180     -15.0661      2.00000
    181     -15.0506      2.00000
    182     -15.0112      2.00000
    183     -15.0034      2.00000
    184     -15.0034      2.00000
    185     -14.9701      2.00000
    186     -14.9701      2.00000
    187     -14.9521      2.00000
    188     -14.9364      2.00000
    189     -14.8741      2.00000
    190     -14.8375      2.00000
    191     -14.8375      2.00000
    192     -14.8158      2.00000
    193     -14.8158      2.00000
    194     -14.8143      2.00000
    195     -14.7893      2.00000
    196     -14.2968      2.00000
    197     -14.1629      2.00000
    198     -10.9500      2.00000
    199      -5.4828      2.00000
    200      -5.2886      2.00000
    201      -5.1739      2.00000
    202      -5.1717      2.00000
    203      -5.1717      2.00000
    204      -5.0505      2.00000
    205      -5.0505      2.00000
    206      -5.0399      2.00000
    207      -5.0399      2.00000
    208      -5.0158      2.00000
    209      -4.9468      2.00000
    210      -4.8405      2.00000
    211      -4.8405      2.00000
    212      -4.8078      2.00000
    213      -4.8078      2.00000
    214      -4.6962      2.00000
    215      -4.5955      2.00000
    216      -4.5955      2.00000
    217      -3.2811      2.00000
    218      -3.2732      2.00000
    219      -3.2732      2.00000
    220      -3.2531      2.00000
    221      -3.1811      2.00000
    222      -3.1811      2.00000
    223      -3.1600      2.00000
    224      -3.1600      2.00000
    225      -3.1186      2.00000
    226      -3.1115      2.00000
    227      -2.9924      2.00000
    228      -2.9874      2.00000
    229      -2.9874      2.00000
    230      -2.9640      2.00000
    231      -2.9640      2.00000
    232      -2.9619      2.00000
    233      -2.9087      2.00000
    234      -2.8853      2.00000
    235      -2.8853      2.00000
    236      -2.8642      2.00000
    237      -2.8217      2.00000
    238      -2.8064      2.00000
    239      -2.8064      2.00000
    240      -2.8029      2.00000
    241      -2.7917      2.00000
    242      -2.7917      2.00000
    243      -2.7694      2.00000
    244      -2.6944      2.00000
    245      -2.6944      2.00000
    246      -2.6875      2.00000
    247      -2.6875      2.00000
    248      -2.6642      2.00000
    249      -2.6642      2.00000
    250      -2.6610      2.00000
    251      -2.6172      2.00000
    252      -2.6134      2.00000
    253      -2.6134      2.00000
    254      -2.5999      2.00000
    255      -2.5796      2.00000
    256      -2.5680      2.00000
    257      -2.5321      2.00000
    258      -2.5321      2.00000
    259      -2.5065      2.00000
    260      -2.4887      2.00000
    261      -2.4887      2.00000
    262      -2.4241      2.00000
    263      -2.4241      2.00000
    264      -2.4137      2.00000
    265      -2.4137      2.00000
    266      -2.3923      2.00000
    267      -2.3190      2.00000
    268      -2.2555      2.00000
    269      -2.2473      2.00000
    270      -2.2473      2.00000
    271      -2.1733      2.00000
    272      -2.1733      2.00000
    273      -2.0925      2.00000
    274      -1.8595      2.00000
    275      -1.7570      2.00000
    276      -1.2988      2.00000
    277      -1.2861      2.00000
    278      -1.1558      2.00000
    279      -1.1044      2.00000
    280      -1.0453      2.00000
    281      -1.0453      2.00000
    282      -0.9854      2.00000
    283      -0.9854      2.00000
    284      -0.9724      2.00000
    285      -0.9447      2.00000
    286      -0.8909      2.00000
    287      -0.8732      2.00000
    288      -0.8291      2.00000
    289      -0.8291      2.00000
    290      -0.7706      2.00000
    291      -0.7518      2.00000
    292      -0.7302      2.00000
    293      -0.7302      2.00000
    294      -0.6924      2.00000
    295      -0.6924      2.00000
    296      -0.6743      2.00000
    297      -0.6743      2.00000
    298      -0.6504      2.00000
    299      -0.6504      2.00000
    300      -0.6423      2.00000
    301      -0.6219      2.00000
    302      -0.5985      2.00000
    303      -0.5985      2.00000
    304      -0.5377      2.00000
    305      -0.5377      2.00000
    306      -0.5156      2.00000
    307      -0.5156      2.00000
    308      -0.5003      2.00000
    309      -0.5003      2.00000
    310      -0.4639      2.00000
    311      -0.4498      2.00000
    312      -0.3998      2.00000
    313      -0.3854      2.00000
    314      -0.3854      2.00000
    315      -0.3785      2.00000
    316      -0.3731      2.00000
    317      -0.3731      2.00000
    318      -0.3549      2.00000
    319      -0.3549      2.00000
    320      -0.3155      2.00000
    321      -0.3155      2.00000
    322      -0.2598      2.00000
    323      -0.2598      2.00000
    324      -0.1987      2.00000
    325      -0.1691      2.00000
    326      -0.1690      2.00000
    327      -0.1250      2.00000
    328      -0.1175      2.00000
    329      -0.1175      2.00000
    330      -0.1132      2.00000
    331      -0.0829      2.00000
    332      -0.0829      2.00000
    333      -0.0405      2.00000
    334      -0.0405      2.00000
    335      -0.0305      2.00000
    336       0.0251      2.00000
    337       0.0251      2.00000
    338       0.0393      2.00000
    339       0.0393      2.00000
    340       0.0414      2.00000
    341       0.0638      2.00000
    342       0.1022      2.00000
    343       0.1022      2.00000
    344       0.1413      2.00000
    345       0.1582      2.00000
    346       0.1676      2.00000
    347       0.1676      2.00000
    348       0.1824      2.00000
    349       0.1866      2.00000
    350       0.1866      2.00000
    351       0.2092      2.00000
    352       0.3046      2.00000
    353       0.3128      2.00000
    354       0.3128      2.00000
    355       0.3351      2.00000
    356       0.3351      2.00000
    357       0.3473      2.00000
    358       0.3832      2.00000
    359       0.3832      2.00000
    360       0.4348      2.00000
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    362       0.5759      2.00000
    363       0.6943      2.00000
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    365       0.7038      2.00000
    366       0.7038      2.00000
    367       0.7085      2.00000
    368       0.7842      2.00000
    369       0.7842      2.00000
    370       0.8095      2.00000
    371       0.8095      2.00000
    372       0.8834      2.00000
    373       0.9829      2.00000
    374       1.0252      2.00000
    375       1.0252      2.00000
    376       1.0427      2.00000
    377       1.0427      2.00000
    378       1.0628      2.00000
    379       1.0713      2.00000
    380       1.0942      2.00000
    381       1.0942      2.00000
    382       1.1198      2.00000
    383       1.1198      2.00000
    384       1.1617      2.00000
    385       1.1617      2.00000
    386       1.1832      2.00000
    387       1.1960      2.00000
    388       1.1960      2.00000
    389       1.2010      2.00000
    390       1.2499      2.00000
    391       1.2499      2.00000
    392       1.2707      2.00000
    393       1.2916      2.00000
    394       1.3332      2.00000
    395       1.3332      2.00000
    396       1.3480      2.00000
    397       1.3480      2.00000
    398       1.3629      2.00000
    399       1.3629      2.00000
    400       1.3884      2.00000
    401       1.3884      2.00000
    402       1.3954      2.00000
    403       1.4369      2.00000
    404       1.4593      2.00000
    405       1.4593      2.00000
    406       1.4644      2.00000
    407       1.4967      2.00000
    408       1.4967      2.00000
    409       1.5328      2.00000
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    490       9.3492      0.00000
    491       9.3852      0.00000
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    493       9.4057      0.00000
    494       9.4159      0.00000
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    498       9.4808      0.00000
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    500       9.5265      0.00000
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    510       9.6918      0.00000
    511       9.7112      0.00000
    512       9.7259      0.00000
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    519       9.8455      0.00000
    520       9.8594      0.00000
    521       9.8715      0.00000
    522       9.9188      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.2604      2.00000
      3     -36.2107      2.00000
      4     -36.1976      2.00000
      5     -36.1109      2.00000
      6     -36.0793      2.00000
      7     -36.0739      2.00000
      8     -36.0350      2.00000
      9     -36.0303      2.00000
     10     -36.0277      2.00000
     11     -36.0277      2.00000
     12     -35.9357      2.00000
     13     -35.9325      2.00000
     14     -35.9325      2.00000
     15     -35.9324      2.00000
     16     -35.9297      2.00000
     17     -35.9297      2.00000
     18     -35.8722      2.00000
     19     -35.8143      2.00000
     20     -35.7693      2.00000
     21     -35.7537      2.00000
     22     -35.6859      2.00000
     23     -35.6829      2.00000
     24     -35.6829      2.00000
     25     -35.6769      2.00000
     26     -35.6734      2.00000
     27     -35.6734      2.00000
     28     -35.0982      2.00000
     29     -35.0916      2.00000
     30     -35.0916      2.00000
     31     -18.5434      2.00000
     32     -18.4877      2.00000
     33     -18.4658      2.00000
     34     -18.4532      2.00000
     35     -18.4283      2.00000
     36     -18.3967      2.00000
     37     -18.3481      2.00000
     38     -18.3460      2.00000
     39     -18.3024      2.00000
     40     -18.2379      2.00000
     41     -18.2319      2.00000
     42     -18.1548      2.00000
     43     -18.1514      2.00000
     44     -18.1138      2.00000
     45     -18.1012      2.00000
     46     -18.0229      2.00000
     47     -17.9411      2.00000
     48     -17.8789      2.00000
     49     -17.6060      2.00000
     50     -17.5916      2.00000
     51     -17.5005      2.00000
     52     -17.4742      2.00000
     53     -17.4674      2.00000
     54     -17.4497      2.00000
     55     -17.4263      2.00000
     56     -17.4069      2.00000
     57     -17.3809      2.00000
     58     -17.3579      2.00000
     59     -17.3479      2.00000
     60     -17.3439      2.00000
     61     -17.3304      2.00000
     62     -17.3183      2.00000
     63     -17.3068      2.00000
     64     -17.2993      2.00000
     65     -17.2916      2.00000
     66     -17.2765      2.00000
     67     -17.2493      2.00000
     68     -17.2355      2.00000
     69     -17.2240      2.00000
     70     -17.2184      2.00000
     71     -17.2156      2.00000
     72     -17.2037      2.00000
     73     -17.1942      2.00000
     74     -17.1848      2.00000
     75     -17.1725      2.00000
     76     -17.1607      2.00000
     77     -17.1540      2.00000
     78     -17.1394      2.00000
     79     -17.1342      2.00000
     80     -17.1230      2.00000
     81     -17.1205      2.00000
     82     -17.0974      2.00000
     83     -17.0886      2.00000
     84     -17.0874      2.00000
     85     -17.0787      2.00000
     86     -17.0744      2.00000
     87     -17.0686      2.00000
     88     -17.0617      2.00000
     89     -17.0607      2.00000
     90     -17.0469      2.00000
     91     -17.0344      2.00000
     92     -17.0231      2.00000
     93     -17.0073      2.00000
     94     -16.9927      2.00000
     95     -16.9829      2.00000
     96     -16.9690      2.00000
     97     -16.9525      2.00000
     98     -16.9443      2.00000
     99     -16.9358      2.00000
    100     -16.9260      2.00000
    101     -16.9169      2.00000
    102     -16.9132      2.00000
    103     -16.9075      2.00000
    104     -16.9045      2.00000
    105     -16.8928      2.00000
    106     -16.8857      2.00000
    107     -16.8841      2.00000
    108     -16.8805      2.00000
    109     -16.8634      2.00000
    110     -16.8564      2.00000
    111     -16.8530      2.00000
    112     -16.8288      2.00000
    113     -16.8222      2.00000
    114     -16.8181      2.00000
    115     -16.8069      2.00000
    116     -16.8022      2.00000
    117     -16.7810      2.00000
    118     -16.7742      2.00000
    119     -16.7627      2.00000
    120     -16.7381      2.00000
    121     -16.7170      2.00000
    122     -16.6853      2.00000
    123     -16.6754      2.00000
    124     -16.6644      2.00000
    125     -16.6345      2.00000
    126     -16.6134      2.00000
    127     -16.6091      2.00000
    128     -16.5896      2.00000
    129     -16.5745      2.00000
    130     -16.3833      2.00000
    131     -16.2933      2.00000
    132     -16.2825      2.00000
    133     -16.2761      2.00000
    134     -16.2712      2.00000
    135     -16.2555      2.00000
    136     -16.1823      2.00000
    137     -16.0929      2.00000
    138     -16.0545      2.00000
    139     -15.6936      2.00000
    140     -15.6728      2.00000
    141     -15.5937      2.00000
    142     -15.5691      2.00000
    143     -15.5673      2.00000
    144     -15.5560      2.00000
    145     -15.5403      2.00000
    146     -15.5182      2.00000
    147     -15.5114      2.00000
    148     -15.4847      2.00000
    149     -15.4678      2.00000
    150     -15.4381      2.00000
    151     -15.4253      2.00000
    152     -15.4187      2.00000
    153     -15.4071      2.00000
    154     -15.3928      2.00000
    155     -15.3787      2.00000
    156     -15.3539      2.00000
    157     -15.3424      2.00000
    158     -15.3183      2.00000
    159     -15.3166      2.00000
    160     -15.3067      2.00000
    161     -15.3028      2.00000
    162     -15.2965      2.00000
    163     -15.2935      2.00000
    164     -15.2829      2.00000
    165     -15.2787      2.00000
    166     -15.2667      2.00000
    167     -15.2612      2.00000
    168     -15.2408      2.00000
    169     -15.2186      2.00000
    170     -15.2074      2.00000
    171     -15.1945      2.00000
    172     -15.1520      2.00000
    173     -15.1436      2.00000
    174     -15.1334      2.00000
    175     -15.1178      2.00000
    176     -15.1009      2.00000
    177     -15.0803      2.00000
    178     -15.0746      2.00000
    179     -15.0723      2.00000
    180     -15.0619      2.00000
    181     -15.0457      2.00000
    182     -15.0049      2.00000
    183     -14.9937      2.00000
    184     -14.9896      2.00000
    185     -14.9775      2.00000
    186     -14.9669      2.00000
    187     -14.9538      2.00000
    188     -14.9456      2.00000
    189     -14.8762      2.00000
    190     -14.8487      2.00000
    191     -14.8323      2.00000
    192     -14.8298      2.00000
    193     -14.8135      2.00000
    194     -14.7890      2.00000
    195     -14.7822      2.00000
    196     -14.2900      2.00000
    197     -14.1570      2.00000
    198     -10.9480      2.00000
    199      -5.3613      2.00000
    200      -5.2818      2.00000
    201      -5.2111      2.00000
    202      -5.1841      2.00000
    203      -5.1421      2.00000
    204      -5.1003      2.00000
    205      -5.0655      2.00000
    206      -5.0585      2.00000
    207      -5.0147      2.00000
    208      -4.9754      2.00000
    209      -4.9342      2.00000
    210      -4.8754      2.00000
    211      -4.8531      2.00000
    212      -4.8341      2.00000
    213      -4.7928      2.00000
    214      -4.7151      2.00000
    215      -4.6095      2.00000
    216      -4.5583      2.00000
    217      -3.4883      2.00000
    218      -3.4340      2.00000
    219      -3.3781      2.00000
    220      -3.2410      2.00000
    221      -3.2268      2.00000
    222      -3.1897      2.00000
    223      -3.1850      2.00000
    224      -3.1466      2.00000
    225      -3.1150      2.00000
    226      -3.1054      2.00000
    227      -3.0553      2.00000
    228      -3.0326      2.00000
    229      -3.0273      2.00000
    230      -2.9966      2.00000
    231      -2.9908      2.00000
    232      -2.9650      2.00000
    233      -2.9544      2.00000
    234      -2.9217      2.00000
    235      -2.8920      2.00000
    236      -2.8576      2.00000
    237      -2.8397      2.00000
    238      -2.8268      2.00000
    239      -2.8161      2.00000
    240      -2.8032      2.00000
    241      -2.7643      2.00000
    242      -2.7631      2.00000
    243      -2.7462      2.00000
    244      -2.7258      2.00000
    245      -2.7101      2.00000
    246      -2.6865      2.00000
    247      -2.6732      2.00000
    248      -2.6496      2.00000
    249      -2.6419      2.00000
    250      -2.6239      2.00000
    251      -2.6069      2.00000
    252      -2.5981      2.00000
    253      -2.5779      2.00000
    254      -2.5699      2.00000
    255      -2.5637      2.00000
    256      -2.5491      2.00000
    257      -2.5240      2.00000
    258      -2.5121      2.00000
    259      -2.4842      2.00000
    260      -2.4483      2.00000
    261      -2.4422      2.00000
    262      -2.4328      2.00000
    263      -2.4031      2.00000
    264      -2.3891      2.00000
    265      -2.3250      2.00000
    266      -2.3140      2.00000
    267      -2.2881      2.00000
    268      -2.2556      2.00000
    269      -2.2482      2.00000
    270      -2.2033      2.00000
    271      -2.1665      2.00000
    272      -2.0765      2.00000
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    274      -1.8463      2.00000
    275      -1.7515      2.00000
    276      -1.2345      2.00000
    277      -1.1994      2.00000
    278      -1.1151      2.00000
    279      -1.0937      2.00000
    280      -1.0711      2.00000
    281      -1.0240      2.00000
    282      -0.9748      2.00000
    283      -0.9683      2.00000
    284      -0.9230      2.00000
    285      -0.8874      2.00000
    286      -0.8554      2.00000
    287      -0.8322      2.00000
    288      -0.8125      2.00000
    289      -0.7980      2.00000
    290      -0.7804      2.00000
    291      -0.7648      2.00000
    292      -0.7457      2.00000
    293      -0.7223      2.00000
    294      -0.7044      2.00000
    295      -0.6923      2.00000
    296      -0.6748      2.00000
    297      -0.6738      2.00000
    298      -0.6583      2.00000
    299      -0.6366      2.00000
    300      -0.6190      2.00000
    301      -0.6165      2.00000
    302      -0.5997      2.00000
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    310      -0.4657      2.00000
    311      -0.4389      2.00000
    312      -0.4282      2.00000
    313      -0.4256      2.00000
    314      -0.3900      2.00000
    315      -0.3827      2.00000
    316      -0.3752      2.00000
    317      -0.3564      2.00000
    318      -0.3425      2.00000
    319      -0.3166      2.00000
    320      -0.3126      2.00000
    321      -0.2941      2.00000
    322      -0.2887      2.00000
    323      -0.2696      2.00000
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    331      -0.1176      2.00000
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    333      -0.0753      2.00000
    334      -0.0473      2.00000
    335      -0.0346      2.00000
    336      -0.0340      2.00000
    337      -0.0271      2.00000
    338      -0.0018      2.00000
    339       0.0100      2.00000
    340       0.0243      2.00000
    341       0.0716      2.00000
    342       0.0772      2.00000
    343       0.1014      2.00000
    344       0.1161      2.00000
    345       0.1404      2.00000
    346       0.1526      2.00000
    347       0.1599      2.00000
    348       0.1714      2.00000
    349       0.1951      2.00000
    350       0.2218      2.00000
    351       0.2407      2.00000
    352       0.2818      2.00000
    353       0.3293      2.00000
    354       0.3296      2.00000
    355       0.3554      2.00000
    356       0.4024      2.00000
    357       0.4057      2.00000
    358       0.4215      2.00000
    359       0.4448      2.00000
    360       0.4778      2.00000
    361       0.5667      2.00000
    362       0.5704      2.00000
    363       0.6458      2.00000
    364       0.6569      2.00000
    365       0.6859      2.00000
    366       0.7066      2.00000
    367       0.7298      2.00000
    368       0.7541      2.00000
    369       0.8036      2.00000
    370       0.8758      2.00000
    371       0.8952      2.00000
    372       0.9390      2.00000
    373       0.9552      2.00000
    374       0.9772      2.00000
    375       1.0068      2.00000
    376       1.0302      2.00000
    377       1.0361      2.00000
    378       1.0367      2.00000
    379       1.0606      2.00000
    380       1.0762      2.00000
    381       1.1000      2.00000
    382       1.1132      2.00000
    383       1.1309      2.00000
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    385       1.1507      2.00000
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    395       1.3166      2.00000
    396       1.3256      2.00000
    397       1.3291      2.00000
    398       1.3506      2.00000
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    400       1.3814      2.00000
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    421       1.7184      2.00000
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    429       2.0241      2.00000
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    432       3.0000      2.00000
    433       7.5585      0.00000
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    450       8.6811      0.00000
    451       8.7300      0.00000
    452       8.7333      0.00000
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    454       8.7751      0.00000
    455       8.8145      0.00000
    456       8.8316      0.00000
    457       8.8534      0.00000
    458       8.8611      0.00000
    459       8.8892      0.00000
    460       8.9296      0.00000
    461       8.9473      0.00000
    462       8.9540      0.00000
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    465       9.0157      0.00000
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    469       9.0880      0.00000
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    471       9.1294      0.00000
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    474       9.1831      0.00000
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    479       9.2306      0.00000
    480       9.2380      0.00000
    481       9.2543      0.00000
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    521       9.8919      0.00000
    522       9.9046      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3129      2.00000
      2     -36.2604      2.00000
      3     -36.2107      2.00000
      4     -36.1976      2.00000
      5     -36.1109      2.00000
      6     -36.0793      2.00000
      7     -36.0739      2.00000
      8     -36.0350      2.00000
      9     -36.0303      2.00000
     10     -36.0277      2.00000
     11     -36.0277      2.00000
     12     -35.9357      2.00000
     13     -35.9325      2.00000
     14     -35.9325      2.00000
     15     -35.9324      2.00000
     16     -35.9297      2.00000
     17     -35.9297      2.00000
     18     -35.8722      2.00000
     19     -35.8143      2.00000
     20     -35.7693      2.00000
     21     -35.7537      2.00000
     22     -35.6859      2.00000
     23     -35.6829      2.00000
     24     -35.6829      2.00000
     25     -35.6769      2.00000
     26     -35.6734      2.00000
     27     -35.6734      2.00000
     28     -35.0982      2.00000
     29     -35.0916      2.00000
     30     -35.0916      2.00000
     31     -18.5434      2.00000
     32     -18.4877      2.00000
     33     -18.4658      2.00000
     34     -18.4532      2.00000
     35     -18.4283      2.00000
     36     -18.3967      2.00000
     37     -18.3481      2.00000
     38     -18.3460      2.00000
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    432       3.0000      2.00000
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    522       9.9082      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
 12.414 -15.123   0.023  -0.067  -0.043  -0.029   0.084   0.053
-15.123  18.444  -0.029   0.085   0.054   0.037  -0.107  -0.068
  0.023  -0.029  -8.617   0.026   0.020  10.379  -0.035  -0.027
 -0.067   0.085   0.026  -8.695  -0.053  -0.035  10.483   0.070
 -0.043   0.054   0.020  -0.053  -8.646  -0.027   0.070  10.418
 -0.029   0.037  10.379  -0.035  -0.027 -12.353   0.047   0.036
  0.084  -0.107  -0.035  10.483   0.070   0.047 -12.493  -0.094
  0.053  -0.068  -0.027   0.070  10.418   0.036  -0.094 -12.406
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.085   0.254   0.163  -0.037   0.111   0.071
  0.521   0.138  -0.081   0.237   0.152  -0.020   0.061   0.039
 -0.085  -0.081   2.210  -0.038  -0.042   0.263  -0.037  -0.030
  0.254   0.237  -0.038   2.378   0.111  -0.037   0.379   0.079
  0.163   0.152  -0.042   0.111   2.259  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.037  -0.030   0.036  -0.011  -0.009
  0.111   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.071   0.039  -0.030   0.079   0.304  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.27: real time    1.28
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3154.02173  3154.02173  3154.02173
  Ewald  -16776.35268-16776.34015-15964.78944    -0.01179     0.00757     0.00405
  Hartree  5652.74575  5652.75741  5989.79201    -0.00678     0.00340     0.00104
  E(xc)   -4052.76323 -4052.76335 -4048.58314    -0.00015     0.00001    -0.00000
  Local   -2128.09095 -2128.11875 -3203.69288     0.01575    -0.01069    -0.00505
  n-local -2180.62584 -2180.62564 -2191.76231     0.00249     0.00009     0.00020
  augment  1163.47149  1163.47372  1162.79637    -0.00019    -0.00002    -0.00001
  Kinetic 15128.84967 15128.84924 15059.27101    -0.00044    -0.00046    -0.00032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.74407   -38.74579   -42.94665    -0.00112    -0.00010    -0.00009
  in kB     -37.88678   -37.88846   -41.99637    -0.00109    -0.00010    -0.00009
  external pressure =      -39.26 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
 -----------------------------------------------------------------------------------------------
   0.923E+02 0.593E+01 0.111E+03   -.110E+03 0.338E+01 -.138E+03   0.174E+02 -.931E+01 0.273E+02   -.122E-03 -.113E-03 -.414E-03
   0.952E+02 0.242E+01 0.106E+03   -.112E+03 0.718E+01 -.132E+03   0.172E+02 -.961E+01 0.261E+02   -.983E-04 -.116E-04 0.590E-03
   0.736E+02 -.809E+00 0.969E+02   -.892E+02 0.115E+02 -.126E+03   0.156E+02 -.107E+02 0.290E+02   -.207E-03 -.994E-04 -.133E-03
   -.894E+02 -.398E+01 -.101E+03   0.106E+03 -.605E+01 0.129E+03   -.169E+02 0.100E+02 -.281E+02   0.166E-03 0.128E-03 0.680E-03
   -.797E+02 -.888E+00 -.112E+03   0.964E+02 -.897E+01 0.139E+03   -.167E+02 0.986E+01 -.267E+02   0.198E-03 0.859E-04 -.133E-03
   -.846E+02 0.246E+01 -.960E+02   0.999E+02 -.135E+02 0.123E+03   -.153E+02 0.111E+02 -.274E+02   0.151E-03 0.618E-04 -.485E-03
   -.513E+02 0.770E+02 0.111E+03   0.519E+02 -.967E+02 -.138E+03   -.614E+00 0.197E+02 0.273E+02   0.158E-03 -.479E-04 -.417E-03
   -.497E+02 0.812E+02 0.106E+03   0.500E+02 -.101E+03 -.132E+03   -.283E+00 0.197E+02 0.261E+02   0.566E-04 -.764E-04 0.589E-03
   -.361E+02 0.641E+02 0.969E+02   0.346E+02 -.829E+02 -.126E+03   0.143E+01 0.189E+02 0.290E+02   0.193E-03 -.128E-03 -.131E-03
   0.481E+02 -.754E+02 -.101E+03   -.479E+02 0.950E+02 0.129E+03   -.233E+00 -.197E+02 -.281E+02   -.195E-03 0.805E-04 0.682E-03
   0.406E+02 -.686E+02 -.112E+03   -.405E+02 0.880E+02 0.139E+03   -.181E+00 -.194E+02 -.267E+02   -.172E-03 0.130E-03 -.137E-03
   0.402E+02 -.745E+02 -.960E+02   -.382E+02 0.933E+02 0.123E+03   -.193E+01 -.188E+02 -.274E+02   -.124E-03 0.989E-04 -.484E-03
   -.410E+02 -.829E+02 0.111E+03   0.578E+02 0.933E+02 -.138E+03   -.167E+02 -.104E+02 0.273E+02   -.368E-04 0.161E-03 -.413E-03
   -.455E+02 -.836E+02 0.106E+03   0.624E+02 0.937E+02 -.132E+03   -.169E+02 -.101E+02 0.261E+02   0.419E-04 0.863E-04 0.590E-03
   -.375E+02 -.633E+02 0.969E+02   0.545E+02 0.715E+02 -.126E+03   -.170E+02 -.819E+01 0.290E+02   0.132E-04 0.225E-03 -.135E-03
   0.412E+02 0.794E+02 -.101E+03   -.584E+02 -.890E+02 0.129E+03   0.171E+02 0.962E+01 -.281E+02   0.298E-04 -.209E-03 0.682E-03
   0.391E+02 0.695E+02 -.112E+03   -.560E+02 -.790E+02 0.139E+03   0.169E+02 0.954E+01 -.267E+02   -.256E-04 -.216E-03 -.134E-03
   0.444E+02 0.720E+02 -.960E+02   -.617E+02 -.798E+02 0.123E+03   0.173E+02 0.774E+01 -.274E+02   -.270E-04 -.160E-03 -.486E-03
   -.941E+02 -.368E+01 0.107E+03   0.111E+03 -.583E+01 -.134E+03   -.171E+02 0.952E+01 0.267E+02   0.719E-04 0.434E-04 0.301E-03
   -.808E+02 -.289E+00 0.981E+02   0.975E+02 -.968E+01 -.125E+03   -.167E+02 0.997E+01 0.266E+02   0.210E-03 0.991E-04 -.904E-04
   -.105E+03 -.104E+02 0.105E+03   0.124E+03 0.195E+01 -.132E+03   -.186E+02 0.844E+01 0.274E+02   0.599E-04 0.767E-04 -.593E-03
   0.901E+02 0.237E+01 -.977E+02   -.107E+03 0.789E+01 0.125E+03   0.167E+02 -.103E+02 -.274E+02   -.131E-03 -.160E-03 0.278E-03
   0.767E+02 0.129E+01 -.108E+03   -.932E+02 0.881E+01 0.136E+03   0.165E+02 -.101E+02 -.287E+02   -.306E-03 -.153E-03 0.385E-04
   0.105E+03 0.561E+01 -.110E+03   -.123E+03 0.354E+01 0.136E+03   0.179E+02 -.915E+01 -.259E+02   -.709E-04 -.354E-04 -.322E-03
   0.503E+02 -.797E+02 0.107E+03   -.506E+02 0.993E+02 -.134E+03   0.330E+00 -.196E+02 0.267E+02   -.737E-04 0.408E-04 0.303E-03
   0.406E+02 -.698E+02 0.981E+02   -.404E+02 0.893E+02 -.125E+03   -.279E+00 -.195E+02 0.266E+02   -.190E-03 0.134E-03 -.932E-04
   0.617E+02 -.862E+02 0.105E+03   -.637E+02 0.106E+03 -.132E+03   0.199E+01 -.203E+02 0.274E+02   -.920E-04 0.140E-04 -.592E-03
   -.471E+02 0.769E+02 -.977E+02   0.466E+02 -.965E+02 0.125E+03   0.520E+00 0.196E+02 -.274E+02   0.204E-03 -.314E-04 0.275E-03
   -.395E+02 0.658E+02 -.108E+03   0.390E+02 -.851E+02 0.136E+03   0.498E+00 0.193E+02 -.287E+02   0.283E-03 -.186E-03 0.372E-04
   -.574E+02 0.883E+02 -.110E+03   0.585E+02 -.108E+03 0.136E+03   -.102E+01 0.201E+02 -.259E+02   0.696E-04 -.399E-04 -.319E-03
   0.439E+02 0.834E+02 0.107E+03   -.607E+02 -.935E+02 -.134E+03   0.168E+02 0.101E+02 0.267E+02   0.104E-05 -.841E-04 0.300E-03
   0.401E+02 0.701E+02 0.981E+02   -.571E+02 -.796E+02 -.125E+03   0.170E+02 0.949E+01 0.266E+02   -.175E-04 -.233E-03 -.881E-04
   0.437E+02 0.965E+02 0.105E+03   -.604E+02 -.108E+03 -.132E+03   0.166E+02 0.119E+02 0.274E+02   0.324E-04 -.898E-04 -.594E-03
   -.430E+02 -.793E+02 -.977E+02   0.603E+02 0.886E+02 0.125E+03   -.173E+02 -.936E+01 -.274E+02   -.734E-04 0.193E-03 0.278E-03
   -.372E+02 -.671E+02 -.108E+03   0.542E+02 0.763E+02 0.136E+03   -.170E+02 -.923E+01 -.287E+02   0.234E-04 0.336E-03 0.376E-04
   -.477E+02 -.939E+02 -.110E+03   0.646E+02 0.105E+03 0.136E+03   -.169E+02 -.109E+02 -.259E+02   -.471E-06 0.787E-04 -.322E-03
   -.638E+02 -.280E+02 0.688E+01   0.895E+02 0.478E+02 -.697E+01   -.257E+02 -.197E+02 0.877E-01   0.738E-04 0.757E-04 -.480E-04
   -.633E+02 -.255E+02 0.493E+01   0.891E+02 0.448E+02 -.467E+01   -.258E+02 -.193E+02 -.264E+00   0.338E-05 -.806E-04 0.414E-03
   -.646E+02 -.224E+02 -.119E+02   0.904E+02 0.412E+02 0.113E+02   -.258E+02 -.188E+02 0.669E+00   0.130E-04 -.660E-04 -.228E-03
   0.634E+02 0.260E+02 0.531E+01   -.890E+02 -.455E+02 -.521E+01   0.256E+02 0.195E+02 -.971E-01   0.194E-04 0.156E-04 0.608E-03
   0.641E+02 0.241E+02 -.700E+01   -.902E+02 -.432E+02 0.705E+01   0.262E+02 0.191E+02 -.505E-01   -.850E-04 -.694E-05 -.175E-03
   0.642E+02 0.233E+02 0.207E+01   -.899E+02 -.425E+02 -.163E+01   0.257E+02 0.191E+02 -.443E+00   0.776E-04 0.290E-04 -.564E-03
   0.562E+02 -.412E+02 0.688E+01   -.861E+02 0.536E+02 -.697E+01   0.299E+02 -.124E+02 0.877E-01   -.105E-03 0.256E-04 -.464E-04
   0.537E+02 -.421E+02 0.493E+01   -.833E+02 0.548E+02 -.467E+01   0.296E+02 -.127E+02 -.264E+00   0.688E-04 0.425E-04 0.413E-03
   0.517E+02 -.447E+02 -.119E+02   -.809E+02 0.577E+02 0.113E+02   0.292E+02 -.130E+02 0.670E+00   0.487E-04 0.383E-04 -.228E-03
   -.542E+02 0.419E+02 0.531E+01   0.839E+02 -.543E+02 -.521E+01   -.297E+02 0.124E+02 -.972E-01   -.225E-04 0.879E-05 0.607E-03
   -.529E+02 0.434E+02 -.700E+01   0.826E+02 -.565E+02 0.705E+01   -.296E+02 0.131E+02 -.506E-01   0.467E-04 -.713E-04 -.175E-03
   -.523E+02 0.440E+02 0.207E+01   0.817E+02 -.566E+02 -.162E+01   -.294E+02 0.127E+02 -.443E+00   -.682E-04 0.470E-04 -.567E-03
   0.761E+01 0.693E+02 0.689E+01   -.338E+01 -.101E+03 -.697E+01   -.423E+01 0.321E+02 0.879E-01   0.283E-04 -.104E-03 -.469E-04
   0.961E+01 0.676E+02 0.493E+01   -.576E+01 -.996E+02 -.467E+01   -.384E+01 0.320E+02 -.264E+00   -.778E-04 0.363E-04 0.414E-03
   0.129E+02 0.671E+02 -.119E+02   -.950E+01 -.989E+02 0.113E+02   -.340E+01 0.318E+02 0.670E+00   -.599E-04 0.242E-04 -.229E-03
   -.915E+01 -.679E+02 0.531E+01   0.507E+01 0.998E+02 -.521E+01   0.408E+01 -.319E+02 -.971E-01   0.239E-05 -.221E-04 0.606E-03
   -.111E+02 -.675E+02 -.700E+01   0.766E+01 0.998E+02 0.705E+01   0.347E+01 -.322E+02 -.506E-01   0.335E-04 0.768E-04 -.174E-03
   -.119E+02 -.673E+02 0.207E+01   0.816E+01 0.991E+02 -.162E+01   0.374E+01 -.318E+02 -.443E+00   -.720E-05 -.792E-04 -.565E-03
   -.848E+02 0.110E+02 0.709E+01   0.113E+03 0.406E+01 -.745E+01   -.282E+02 -.150E+02 0.358E+00   0.211E-04 -.221E-03 0.481E-06
   -.864E+02 0.116E+02 0.743E+01   0.115E+03 0.315E+01 -.798E+01   -.285E+02 -.148E+02 0.537E+00   0.378E-04 -.109E-03 0.547E-03
   -.891E+02 0.125E+02 -.186E+02   0.118E+03 0.193E+01 0.201E+02   -.288E+02 -.145E+02 -.148E+01   0.127E-04 -.953E-04 -.352E-03
   0.852E+02 -.999E+01 0.722E+01   -.113E+03 -.503E+01 -.754E+01   0.282E+02 0.150E+02 0.319E+00   0.140E-04 0.118E-03 0.543E-03
   0.965E+02 -.233E+02 -.615E+01   -.126E+03 0.873E+01 0.611E+01   0.297E+02 0.145E+02 0.391E-01   -.747E-04 0.119E-03 -.171E-03
   0.881E+02 -.112E+02 0.902E+01   -.117E+03 -.361E+01 -.108E+02   0.285E+02 0.148E+02 0.180E+01   0.449E-04 0.912E-04 -.419E-03
   0.329E+02 -.789E+02 0.709E+01   -.600E+02 0.958E+02 -.745E+01   0.271E+02 -.169E+02 0.358E+00   0.184E-03 0.128E-03 0.112E-05
   0.332E+02 -.807E+02 0.743E+01   -.602E+02 0.980E+02 -.798E+01   0.271E+02 -.173E+02 0.537E+00   0.752E-04 0.901E-04 0.546E-03
   0.337E+02 -.834E+02 -.186E+02   -.606E+02 0.101E+03 0.201E+02   0.270E+02 -.177E+02 -.148E+01   0.790E-04 0.572E-04 -.351E-03
   -.340E+02 0.788E+02 0.722E+01   0.611E+02 -.957E+02 -.754E+01   -.271E+02 0.170E+02 0.319E+00   -.112E-03 -.441E-04 0.543E-03
   -.281E+02 0.952E+02 -.614E+01   0.556E+02 -.114E+03 0.611E+01   -.275E+02 0.185E+02 0.397E-01   -.651E-04 -.121E-03 -.171E-03
   -.344E+02 0.819E+02 0.902E+01   0.614E+02 -.992E+02 -.108E+02   -.271E+02 0.173E+02 0.180E+01   -.983E-04 -.115E-04 -.419E-03
   0.519E+02 0.679E+02 0.709E+01   -.530E+02 -.999E+02 -.745E+01   0.107E+01 0.319E+02 0.358E+00   -.203E-03 0.929E-04 0.179E-05
   0.533E+02 0.691E+02 0.744E+01   -.548E+02 -.101E+03 -.798E+01   0.147E+01 0.321E+02 0.537E+00   -.114E-03 0.210E-04 0.547E-03
   0.554E+02 0.709E+02 -.186E+02   -.573E+02 -.103E+03 0.201E+02   0.186E+01 0.322E+02 -.148E+01   -.937E-04 0.337E-04 -.352E-03
   -.513E+02 -.688E+02 0.722E+01   0.524E+02 0.101E+03 -.754E+01   -.112E+01 -.320E+02 0.319E+00   0.938E-04 -.750E-04 0.543E-03
   -.684E+02 -.720E+02 -.615E+01   0.707E+02 0.105E+03 0.611E+01   -.226E+01 -.330E+02 0.393E-01   0.136E-03 -.547E-06 -.171E-03
   -.537E+02 -.707E+02 0.902E+01   0.552E+02 0.103E+03 -.108E+02   -.147E+01 -.321E+02 0.180E+01   0.539E-04 -.874E-04 -.421E-03
   -.186E-03 -.538E-03 0.319E+02   0.265E-03 0.573E-03 -.646E+02   -.807E-04 -.356E-04 0.327E+02   0.159E-06 0.123E-05 0.302E-03
   -.152E-03 -.321E-03 0.523E+02   0.131E-03 0.317E-03 -.813E+02   0.142E-04 0.541E-05 0.289E+02   0.372E-05 -.924E-06 0.307E-03
   -.329E-03 -.175E-02 -.713E+02   0.189E-03 0.177E-02 0.996E+02   0.141E-03 -.334E-04 -.283E+02   -.145E-06 0.471E-05 -.285E-03
   -.960E-04 0.611E-03 0.380E+02   0.241E-03 -.612E-03 -.708E+02   -.151E-03 0.118E-05 0.328E+02   0.252E-05 -.128E-05 0.661E-03
   -.113E-02 -.547E-03 -.563E+00   0.116E-02 0.526E-03 0.194E+00   -.371E-04 0.109E-04 0.382E+00   0.425E-05 0.554E-05 -.271E-03
   0.437E-03 0.334E-03 0.427E+02   -.320E-03 -.241E-03 -.753E+02   -.122E-03 -.104E-03 0.326E+02   -.667E-06 0.463E-05 -.292E-03
   0.106E+03 0.497E+02 0.138E+02   -.104E+03 -.503E+02 -.136E+02   -.196E+01 0.613E+00 -.135E+00   -.385E-03 0.105E-03 -.533E-04
   0.104E+03 0.429E+02 0.331E+02   -.102E+03 -.438E+02 -.321E+02   -.187E+01 0.951E+00 -.102E+01   -.441E-03 -.364E-03 0.775E-03
   0.108E+03 0.449E+02 -.555E+02   -.106E+03 -.462E+02 0.544E+02   -.181E+01 0.123E+01 0.107E+01   -.425E-03 -.287E-03 -.504E-03
   -.107E+03 -.487E+02 0.205E+02   0.105E+03 0.495E+02 -.199E+02   0.193E+01 -.739E+00 -.534E+00   0.350E-03 0.964E-04 0.988E-03
   -.870E+02 -.727E+01 -.110E+02   0.865E+02 0.103E+02 0.109E+02   0.547E+00 -.301E+01 0.950E-01   0.433E-03 0.225E-03 -.181E-03
   -.110E+03 -.521E+02 0.116E+02   0.108E+03 0.531E+02 -.118E+02   0.188E+01 -.101E+01 0.272E+00   0.281E-03 0.142E-03 -.896E-03
   -.961E+02 0.671E+02 0.138E+02   0.957E+02 -.651E+02 -.136E+02   0.449E+00 -.200E+01 -.135E+00   0.104E-03 -.381E-03 -.544E-04
   -.890E+02 0.684E+02 0.331E+02   0.889E+02 -.663E+02 -.321E+02   0.113E+00 -.210E+01 -.102E+01   0.536E-03 -.202E-03 0.774E-03
   -.927E+02 0.706E+02 -.555E+02   0.928E+02 -.685E+02 0.544E+02   -.162E+00 -.218E+01 0.107E+01   0.464E-03 -.216E-03 -.506E-03
   0.955E+02 -.680E+02 0.205E+02   -.952E+02 0.659E+02 -.199E+02   -.327E+00 0.204E+01 -.534E+00   -.260E-03 0.249E-03 0.989E-03
   0.498E+02 -.717E+02 -.110E+02   -.521E+02 0.697E+02 0.109E+02   0.234E+01 0.198E+01 0.950E-01   -.412E-03 0.263E-03 -.184E-03
   0.100E+03 -.690E+02 0.116E+02   -.999E+02 0.669E+02 -.118E+02   -.658E-01 0.213E+01 0.272E+00   -.266E-03 0.181E-03 -.896E-03
   -.100E+02 -.117E+03 0.138E+02   0.850E+01 0.115E+03 -.136E+02   0.151E+01 0.139E+01 -.135E+00   0.287E-03 0.282E-03 -.510E-04
   -.148E+02 -.111E+03 0.331E+02   0.130E+02 0.110E+03 -.321E+02   0.176E+01 0.115E+01 -.102E+01   -.881E-04 0.568E-03 0.774E-03
   -.148E+02 -.116E+03 -.555E+02   0.129E+02 0.115E+03 0.544E+02   0.197E+01 0.951E+00 0.107E+01   -.370E-04 0.511E-03 -.509E-03
   0.111E+02 0.117E+03 0.205E+02   -.950E+01 -.115E+03 -.199E+02   -.161E+01 -.131E+01 -.534E+00   -.894E-04 -.348E-03 0.986E-03
   0.372E+02 0.790E+02 -.110E+02   -.343E+02 -.800E+02 0.109E+02   -.288E+01 0.103E+01 0.951E-01   -.741E-05 -.490E-03 -.174E-03
   0.981E+01 0.121E+03 0.116E+02   -.800E+01 -.120E+03 -.118E+02   -.181E+01 -.112E+01 0.272E+00   -.165E-04 -.316E-03 -.896E-03
   0.309E-03 0.529E-03 -.298E+02   -.295E-03 -.539E-03 0.307E+02   -.135E-04 0.661E-05 -.846E+00   -.360E-05 -.385E-06 0.142E-02
   -.288E-02 0.157E-03 -.885E+02   0.282E-02 -.136E-03 0.879E+02   0.654E-04 -.253E-05 0.601E+00   -.301E-06 -.329E-05 -.194E-03
   -.941E-03 -.148E-02 -.422E+02   0.902E-03 0.146E-02 0.424E+02   0.464E-04 0.336E-04 -.179E+00   -.194E-05 -.336E-05 -.254E-03
   -.254E-03 -.189E-02 0.714E+02   0.254E-03 0.186E-02 -.709E+02   0.338E-05 0.306E-04 -.560E+00   -.386E-06 0.249E-05 0.941E-03
   0.173E-02 0.207E-02 0.130E+02   -.171E-02 -.203E-02 -.144E+02   -.125E-04 -.508E-04 0.139E+01   -.213E-05 -.188E-05 -.621E-03
   0.129E-04 -.248E-02 0.580E+02   -.115E-04 0.245E-02 -.583E+02   -.110E-04 0.359E-04 0.345E+00   0.423E-05 -.332E-05 -.983E-03
   -.486E-03 -.168E-02 -.397E+02   0.472E-03 0.167E-02 0.400E+02   0.161E-04 0.138E-04 -.363E+00   0.152E-05 -.168E-08 0.887E-03
   -.334E-04 -.311E-03 -.369E+02   0.252E-04 0.300E-03 0.381E+02   0.434E-05 0.106E-04 -.123E+01   -.417E-05 0.155E-05 0.310E-03
   0.215E-02 -.411E-02 -.689E+02   -.210E-02 0.404E-02 0.682E+02   -.424E-04 0.774E-04 0.676E+00   0.153E-05 -.273E-05 -.717E-03
   -.522E-03 0.183E-03 0.630E+02   0.502E-03 -.177E-03 -.630E+02   0.202E-04 -.697E-05 0.345E-01   -.162E-05 -.774E-06 0.246E-03
   -.747E-03 0.271E-03 0.681E+02   0.776E-03 -.273E-03 -.676E+02   -.220E-04 0.331E-05 -.520E+00   -.382E-05 -.304E-06 0.435E-04
   0.607E-03 0.271E-02 0.292E+02   -.620E-03 -.267E-02 -.298E+02   0.149E-04 -.310E-04 0.633E+00   0.376E-06 -.697E-05 -.112E-02
   0.101E+02 0.409E+02 0.638E+01   -.112E+02 -.403E+02 -.624E+01   0.114E+01 -.646E+00 -.138E+00   0.228E-03 -.292E-03 -.601E-04
   0.816E+01 0.404E+02 0.514E+01   -.924E+01 -.396E+02 -.449E+01   0.109E+01 -.751E+00 -.646E+00   0.211E-03 -.164E-03 0.326E-03
   0.773E+01 0.400E+02 -.120E+02   -.885E+01 -.391E+02 0.113E+02   0.113E+01 -.879E+00 0.631E+00   0.229E-03 -.215E-03 -.199E-03
   -.975E+01 -.402E+02 0.548E+01   0.109E+02 0.395E+02 -.506E+01   -.116E+01 0.735E+00 -.428E+00   -.206E-03 0.195E-03 0.418E-03
   -.593E+01 -.439E+02 -.570E+01   0.632E+01 0.434E+02 0.572E+01   -.390E+00 0.553E+00 -.141E-01   -.173E-03 0.436E-04 -.109E-03
   -.942E+01 -.396E+02 0.403E+01   0.106E+02 0.388E+02 -.415E+01   -.119E+01 0.794E+00 0.126E+00   -.135E-03 0.169E-03 -.489E-03
   -.405E+02 -.118E+02 0.638E+01   0.405E+02 0.105E+02 -.624E+01   -.106E-01 0.131E+01 -.138E+00   0.138E-03 0.342E-03 -.625E-04
   -.390E+02 -.131E+02 0.514E+01   0.389E+02 0.118E+02 -.450E+01   0.106E+00 0.132E+01 -.646E+00   0.330E-04 0.267E-03 0.325E-03
   -.385E+02 -.133E+02 -.120E+02   0.383E+02 0.119E+02 0.113E+02   0.198E+00 0.141E+01 0.631E+00   0.762E-04 0.308E-03 -.197E-03
   0.397E+02 0.117E+02 0.548E+01   -.397E+02 -.103E+02 -.506E+01   -.585E-01 -.137E+01 -.428E+00   -.671E-04 -.273E-03 0.421E-03
   0.410E+02 0.168E+02 -.570E+01   -.407E+02 -.162E+02 0.571E+01   -.284E+00 -.613E+00 -.140E-01   0.466E-04 -.169E-03 -.111E-03
   0.390E+02 0.116E+02 0.403E+01   -.389E+02 -.102E+02 -.415E+01   -.942E-01 -.143E+01 0.126E+00   -.707E-04 -.203E-03 -.487E-03
   0.304E+02 -.292E+02 0.638E+01   -.293E+02 0.298E+02 -.624E+01   -.113E+01 -.664E+00 -.138E+00   -.369E-03 -.525E-04 -.610E-04
   0.309E+02 -.272E+02 0.514E+01   -.297E+02 0.278E+02 -.450E+01   -.119E+01 -.566E+00 -.646E+00   -.244E-03 -.106E-03 0.326E-03
   0.308E+02 -.267E+02 -.120E+02   -.294E+02 0.272E+02 0.113E+02   -.132E+01 -.536E+00 0.630E+00   -.305E-03 -.949E-04 -.198E-03
   -.300E+02 0.286E+02 0.548E+01   0.288E+02 -.292E+02 -.506E+01   0.121E+01 0.633E+00 -.428E+00   0.270E-03 0.782E-04 0.418E-03
   -.351E+02 0.271E+02 -.570E+01   0.344E+02 -.272E+02 0.572E+01   0.673E+00 0.610E-01 -.139E-01   0.124E-03 0.123E-03 -.108E-03
   -.296E+02 0.280E+02 0.403E+01   0.283E+02 -.286E+02 -.415E+01   0.128E+01 0.631E+00 0.126E+00   0.206E-03 0.334E-04 -.491E-03
   0.225E-03 0.980E-04 -.750E+02   -.249E-03 -.102E-03 0.828E+02   0.286E-04 0.340E-05 -.785E+01   0.470E-06 -.254E-06 0.142E-03
   -.343E-03 -.238E-04 0.579E+02   0.358E-03 0.767E-05 -.652E+02   -.184E-04 0.217E-04 0.722E+01   0.153E-06 0.700E-06 0.256E-04
   0.155E-03 0.205E-03 -.710E+02   -.177E-03 -.223E-03 0.790E+02   0.176E-04 0.187E-04 -.791E+01   -.483E-07 0.609E-06 -.789E-04
   0.592E-04 -.937E-05 -.747E+02   -.778E-04 0.596E-05 0.826E+02   0.176E-04 0.452E-05 -.787E+01   0.131E-06 0.654E-07 0.821E-04
   -.482E-04 -.724E-04 -.635E+02   0.506E-04 0.723E-04 0.708E+02   -.159E-05 -.245E-05 -.731E+01   0.677E-06 -.252E-08 -.174E-04
 -----------------------------------------------------------------------------------------------
   0.420E-03 0.400E-03 -.745E+02   -.692E-12 0.177E-12 -.711E-13   -.525E-03 -.249E-03 0.745E+02   0.337E-05 -.171E-04 0.191E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84344      0.68299      0.42682         0.003852     -0.005556     -0.001651
      2.84341      0.68792      7.33370        -0.002947     -0.006411      0.002129
      2.93743      0.73891     14.21913         0.012968     -0.003181     -0.004452
      1.89816      7.56378      6.38330        -0.010778      0.000520      0.002799
      1.83186      7.57754     13.29238        -0.004347     -0.001186      0.001210
      1.82830      7.52659     20.22751        -0.013957      0.000260      0.005506
      7.53894      2.12099      0.42681         0.002892      0.006104     -0.001651
      7.53470      2.11850      7.33370         0.007021      0.000645      0.002122
      7.44350      2.17443     14.21914        -0.003670      0.012867     -0.004433
     -2.72341      6.13438      6.38330         0.004924     -0.009611      0.002810
     -2.70216      6.07006     13.29239         0.003174     -0.003145      0.001157
     -2.65628      6.09246     20.22751         0.006722     -0.012212      0.005503
      3.94585      5.46843      0.42681        -0.006725     -0.000558     -0.001640
      3.95013      5.46599      7.33370        -0.004062      0.005744      0.002119
      3.94728      5.35905     14.21913        -0.009306     -0.009619     -0.004443
      0.82527      2.84667      6.38330         0.005856      0.009073      0.002800
      0.87032      2.89723     13.29239         0.001137      0.004328      0.001158
      0.82798      2.92578     20.22752         0.007204      0.011930      0.005504
      1.93025      7.58340      3.87985        -0.003277      0.003144     -0.000727
      1.83059      7.57355     10.77588        -0.003809      0.000479      0.000787
      1.98552      7.62194     17.73125         0.002781      0.001398      0.004502
      2.88462      0.71375      2.92965         0.010563     -0.000595      0.002173
      2.89740      0.71680      9.83631         0.015573      0.001708      0.004108
      2.80745      0.66910     16.71719        -0.003596     -0.002710     -0.005022
     -2.75645      6.15236      3.87985        -0.001096     -0.004414     -0.000723
     -2.69809      6.07099     10.77589         0.001484     -0.003541      0.000787
     -2.81750      6.18096     17.73126        -0.002596      0.001695      0.004498
      7.49173      2.14126      2.92964        -0.004746      0.009459      0.002175
      7.48270      2.15081      9.83631        -0.009266      0.012628      0.004112
      7.56894      2.09676     16.71719         0.004168     -0.001744     -0.005011
      0.82622      2.80907      3.87985         0.004346      0.001256     -0.000735
      0.86750      2.90029     10.77589         0.002312      0.003067      0.000795
      0.83195      2.74191     17.73126        -0.000180     -0.003108      0.004488
      3.95190      5.41740      2.92964        -0.005819     -0.008852      0.002181
      3.94814      5.40480      9.83631        -0.006311     -0.014351      0.004119
      3.95181      5.50655     16.71718        -0.000571      0.004468     -0.005024
     -0.85214      4.03382      1.67697        -0.000433      0.004482      0.001744
     -0.84913      4.02890      8.57322        -0.001088      0.004754      0.002690
     -0.83753      4.01910     15.48677        -0.000714      0.005636     -0.001765
      5.62467      4.24297      5.12490        -0.001144     -0.002756     -0.002159
      5.66278      4.18805     12.03295         0.004178     -0.004547      0.001740
      5.61844      4.24504     18.97233        -0.002688     -0.001271      0.001600
      1.70876      5.51752      1.67697        -0.003664     -0.002620      0.001740
      1.71152      5.52258      8.57322        -0.003562     -0.003324      0.002683
      1.71418      5.53756     15.48674        -0.004508     -0.003475     -0.001753
      3.06531      2.74962      5.12490         0.002937      0.000391     -0.002160
      3.09381      2.81011     12.03296         0.001829      0.005866      0.001737
      3.06662      2.74318     18.97234         0.002423     -0.001628      0.001589
     -0.85661      6.99348      1.67697         0.004083     -0.001866      0.001745
     -0.86237      6.99334      8.57323         0.004622     -0.001433      0.002641
     -0.87667      6.98816     15.48676         0.005223     -0.002154     -0.001751
      5.63826      1.27982      5.12490        -0.001802      0.002359     -0.002158
      5.57162      1.27427     12.03296        -0.006007     -0.001358      0.001727
      5.64315      1.28417     18.97233         0.000257      0.002959      0.001605
      5.01821      1.03652      1.65246         0.006055     -0.003332     -0.001127
      5.02537      1.03216      8.54014         0.006345     -0.002971     -0.009536
      5.02989      1.01956     15.57510         0.006812     -0.005833      0.008338
     -0.24120      7.23889      5.10554        -0.006779      0.005463     -0.001370
     -0.30866      7.22653     12.03307        -0.004815     -0.000449     -0.000068
     -0.24956      7.24908     18.86435        -0.006629      0.008193     -0.006910
      6.14540      3.82763      1.65247        -0.000146      0.006896     -0.001133
      6.14561      3.83602      8.54014        -0.000580      0.006963     -0.009538
      6.15422      3.84623     15.57510         0.001670      0.008796      0.008349
     -1.37238      4.44407      5.10554        -0.001343     -0.008592     -0.001380
     -1.32796      4.39182     12.03305         0.002781     -0.003929     -0.000058
     -1.37704      4.43174     18.86433        -0.003784     -0.009839     -0.006906
      3.16463      3.40826      1.65247        -0.005914     -0.003583     -0.001132
      3.15727      3.40424      8.54014        -0.005740     -0.003988     -0.009531
      3.14409      3.40662     15.57511        -0.008417     -0.003001      0.008353
      1.61360      4.86186      5.10554         0.008118      0.003139     -0.001383
      1.63660      4.92646     12.03306         0.002039      0.004376     -0.000073
      1.62660      4.86399     18.86433         0.010384      0.001642     -0.006912
      0.00001      0.00000      1.88940        -0.000001     -0.000000     -0.003250
     -4.77607      8.27241      8.91033        -0.000002     -0.000001     -0.009659
      4.77607      8.27241     15.03740         0.000001     -0.000003      0.006961
      0.00001      0.00000      5.35448        -0.000003     -0.000002     -0.009063
     -4.77607      8.27240     12.02006        -0.000007     -0.000005      0.012499
      0.00000      0.00001     19.32470        -0.000005     -0.000007     -0.004737
      1.19883      2.08289      1.65960        -0.004593     -0.000422     -0.000411
      1.19075      2.05402      8.62769        -0.004006     -0.000524      0.000999
      1.17936      2.02502     15.44155        -0.005166     -0.004539     -0.000864
      3.57658      6.19632      5.13815         0.004571      0.001087     -0.000810
      3.63490      6.35298     12.03316         0.009747      0.001754      0.001162
      3.59311      6.22780     18.92005         0.004832      0.001872     -0.001809
      2.37283      8.26917      1.65960         0.002651     -0.003763     -0.000413
      7.17796      0.00421      8.62769         0.002463     -0.003203      0.000987
      7.20874      0.00883     15.44155         0.006534     -0.002187     -0.000871
     -2.37837      8.27166      5.13815        -0.003237      0.003413     -0.000807
     -2.54322      8.24383     12.03316        -0.006404      0.007555      0.001165
     -2.41390      8.27024     18.92006        -0.004046      0.003235     -0.001812
     -3.57165      6.19276      1.65960         0.001939      0.004177     -0.000400
      5.95953      6.21419      8.62769         0.001550      0.003737      0.000996
      5.94012      6.23853     15.44155        -0.001358      0.006765     -0.000864
     -1.19819      2.07685      5.13815        -0.001349     -0.004506     -0.000810
     -1.09169      1.94799     12.03316        -0.003337     -0.009314      0.001159
     -1.17921      2.04679     18.92006        -0.000787     -0.005130     -0.001811
      0.00000      5.51494      6.88525        -0.000003     -0.000005      0.004362
     -0.00002      5.51492     13.74010         0.000011      0.000014      0.000250
     -0.00000      5.51493     20.64908         0.000007      0.000009      0.004278
      4.77608      2.75747      6.85766         0.000004      0.000005     -0.000984
      4.77607      2.75748     13.74738        -0.000002     -0.000009     -0.007948
      4.77608      2.75747     20.66024        -0.000005      0.000006     -0.000738
      4.77608      2.75747      3.41226         0.000005      0.000001      0.000919
      4.77607      2.75747     10.33532        -0.000007      0.000000      0.004066
      4.77607      2.75746     17.23256         0.000015      0.000004     -0.002273
      0.00000      5.51494      3.38736        -0.000001     -0.000004      0.001175
     -0.00000      5.51494     10.31970         0.000004     -0.000000      0.001244
      0.00000      5.51494     17.15095         0.000003      0.000000     -0.002385
      3.66686      0.24996      1.67146         0.004723     -0.000286     -0.000853
      3.67217      0.25173      8.57987         0.005126     -0.000153     -0.001876
      3.67267      0.25011     15.49088         0.005059     -0.001347      0.000427
      1.11179      8.02208      5.12921        -0.004389      0.000728     -0.000973
      1.03296      8.01930     12.03400        -0.004247     -0.002159      0.001537
      1.10548      8.02415     18.94308        -0.003779      0.001536      0.001478
      7.50226      3.05060      1.67146        -0.002078      0.004293     -0.000839
      7.49807      3.05432      8.57987        -0.002402      0.004501     -0.001871
      7.49920      3.05557     15.49089        -0.001335      0.005055      0.000420
     -2.72714      5.22421      5.12921         0.001558     -0.004179     -0.000979
     -2.68532      5.15732     12.03400         0.003976     -0.002603      0.001549
     -2.72579      5.21771     18.94307         0.000527     -0.004044      0.001469
      3.15913      4.97185      1.67146        -0.002675     -0.003955     -0.000845
      3.15800      4.96635      8.57986        -0.002704     -0.004327     -0.001872
      3.15634      4.96673     15.49088        -0.003687     -0.003718      0.000420
      1.61535      3.29853      5.12921         0.002880      0.003451     -0.000943
      1.65235      3.36820     12.03400         0.000268      0.004753      0.001541
      1.62030      3.30295     18.94308         0.003243      0.002498      0.001481
      0.00000      0.00000      6.33351         0.000006     -0.000002     -0.004024
      4.77608      8.27240     14.03604        -0.000002      0.000005      0.006484
      0.00000      0.00001     20.30237        -0.000004      0.000000      0.001665
     -4.77607      8.27241      2.86780        -0.000000      0.000000      0.004164
      0.00000      0.00000      9.90941         0.000002     -0.000004     -0.010570
 -----------------------------------------------------------------------------------
    total drift:                               -0.000102      0.000134      0.005752


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.13359956 eV

  energy  without entropy=     -926.13359956  energy(sigma->0) =     -926.13359956
 
 d Force = 0.1236714E-03[ 0.110E-03, 0.137E-03]  d Energy = 0.1262582E-03-0.259E-05
 d Force = 0.1359529E+00[ 0.136E+00, 0.136E+00]  d Ewald  = 0.1359548E+00-0.191E-05


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


    POTLOK:  cpu time    0.05: real time    0.05


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


 stress matrix after NEB project (eV)
    -38.74407     -0.00112     -0.00009
     -0.00112    -38.74579     -0.00010
     -0.00009     -0.00010    -42.94665
  FORCES: max atom, RMS     0.016209    0.007636
  FORCE total and by dimension    0.087397    0.015573
  Stress total and by dimension   69.618630   42.946653
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.147E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0928
 eigenvalue spectrum of G is  1.0633  1.1075  1.1075


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


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

 real space projection operators:
  total allocation   :      61210.11 KBytes
  max/ min on nodes  :       5726.83       4775.95

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.82: real time    7.87


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.82: real time    1.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.91: real time    1.91

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.9470404E-04  (-0.1925530E-01)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8037135 magnetization 

 Broyden mixing:
  rms(total) = 0.78465E-02    rms(broyden)= 0.77901E-02
  rms(prec ) = 0.80386E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.85552074
  -Hartree energ DENC   =    -17294.55368992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49544951
  PAW double counting   =    101809.59927467  -101804.97895212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.06963424
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13369476 eV

  energy without entropy =     -926.13369476  energy(sigma->0) =     -926.13369476


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




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


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4431920E-03  (-0.5019078E-03)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8038492 magnetization 

 Broyden mixing:
  rms(total) = 0.37339E-02    rms(broyden)= 0.37183E-02
  rms(prec ) = 0.39618E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8870
  0.8870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.85552074
  -Hartree energ DENC   =    -17294.51650885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49318206
  PAW double counting   =    101808.34960270  -101803.72961237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.10465883
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13413795 eV

  energy without entropy =     -926.13413795  energy(sigma->0) =     -926.13413795


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.92: real time    0.92
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.47

 eigenvalue-minimisations  :  5213
 total energy-change (2. order) : 0.4374696E-04  (-0.1594349E-04)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8038981 magnetization 

 Broyden mixing:
  rms(total) = 0.24678E-02    rms(broyden)= 0.24660E-02
  rms(prec ) = 0.26379E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6205
  1.0481  2.1929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.85552074
  -Hartree energ DENC   =    -17294.51705243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49324462
  PAW double counting   =    101807.93390684  -101803.31437102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.10367957
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13409420 eV

  energy without entropy =     -926.13409420  energy(sigma->0) =     -926.13409420


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




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


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

 eigenvalue-minimisations  :  4347
 total energy-change (2. order) : 0.1021824E-04  (-0.1434051E-04)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8039662 magnetization 

 Broyden mixing:
  rms(total) = 0.10251E-02    rms(broyden)= 0.10238E-02
  rms(prec ) = 0.10904E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2612
  2.0951  0.9438  0.7447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.85552074
  -Hartree energ DENC   =    -17294.52047946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49304138
  PAW double counting   =    101807.13737210  -101802.51905789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.09881747
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13408399 eV

  energy without entropy =     -926.13408399  energy(sigma->0) =     -926.13408399


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.93: real time    0.93
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.48

 eigenvalue-minimisations  :  5143
 total energy-change (2. order) : 0.3826135E-05  (-0.8295483E-06)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8039850 magnetization 

 Broyden mixing:
  rms(total) = 0.57423E-03    rms(broyden)= 0.57412E-03
  rms(prec ) = 0.60910E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3724
  2.0496  1.2279  1.2279  0.9843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.85552074
  -Hartree energ DENC   =    -17294.51988192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49291824
  PAW double counting   =    101807.16013380  -101802.54176406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.09934355
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13408016 eV

  energy without entropy =     -926.13408016  energy(sigma->0) =     -926.13408016


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




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


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

 eigenvalue-minimisations  :  4573
 total energy-change (2. order) : 0.6373739E-08  (-0.1024804E-05)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8039314 magnetization 

 Broyden mixing:
  rms(total) = 0.27643E-03    rms(broyden)= 0.27593E-03
  rms(prec ) = 0.29960E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3439
  2.3784  1.0042  1.0042  1.1664  1.1664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.85552074
  -Hartree energ DENC   =    -17294.52108241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49288167
  PAW double counting   =    101807.14183685  -101802.52343520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.09813841
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13408015 eV

  energy without entropy =     -926.13408015  energy(sigma->0) =     -926.13408015


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.56: real time    0.57
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.06: real time    1.07

 eigenvalue-minimisations  :  2682
 total energy-change (2. order) : 0.1845765E-06  (-0.1996684E-06)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8039314 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.85552074
  -Hartree energ DENC   =    -17294.52105250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49277295
  PAW double counting   =    101807.07798617  -101802.45962993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.09801400
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13407997 eV

  energy without entropy =     -926.13407997  energy(sigma->0) =     -926.13407997


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




 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 -71.7477       2 -71.5070       3 -71.3511       4 -71.6107       5 -71.2473
       6 -71.6781       7 -71.7477       8 -71.5070       9 -71.3510      10 -71.6107
      11 -71.2473      12 -71.6781      13 -71.7477      14 -71.5070      15 -71.3511
      16 -71.6107      17 -71.2473      18 -71.6781      19 -71.7075      20 -71.2518
      21 -71.6298      22 -71.7253      23 -71.3594      24 -71.4951      25 -71.7075
      26 -71.2518      27 -71.6298      28 -71.7253      29 -71.3594      30 -71.4951
      31 -71.7075      32 -71.2518      33 -71.6298      34 -71.7253      35 -71.3594
      36 -71.4950      37 -71.9643      38 -71.6735      39 -71.6871      40 -71.9056
      41 -71.4210      42 -71.9142      43 -71.9642      44 -71.6735      45 -71.6871
      46 -71.9056      47 -71.4210      48 -71.9143      49 -71.9642      50 -71.6735
      51 -71.6871      52 -71.9056      53 -71.4210      54 -71.9143      55 -71.9661
      56 -71.6530      57 -71.6495      58 -71.8926      59 -71.3534      60 -71.8842
      61 -71.9661      62 -71.6530      63 -71.6495      64 -71.8926      65 -71.3534
      66 -71.8842      67 -71.9661      68 -71.6530      69 -71.6495      70 -71.8926
      71 -71.3534      72 -71.8842      73 -71.4775      74 -70.7943      75 -70.6603
      76 -71.3877      77 -68.8090      78 -71.3023      79 -44.9036      80 -44.5610
      81 -44.5526      82 -44.8044      83 -43.9592      84 -44.8095      85 -44.9036
      86 -44.5610      87 -44.5526      88 -44.8044      89 -43.9593      90 -44.8095
      91 -44.9036      92 -44.5610      93 -44.5526      94 -44.8044      95 -43.9593
      96 -44.8095      97 -44.9955      98 -44.6392      99 -45.2052     100 -44.9120
     101 -44.7614     102 -45.0736     103 -45.1422     104 -44.7001     105 -44.9512
     106 -45.0897     107 -44.6409     108 -44.9545     109 -86.8073     110 -86.5052
     111 -86.5036     112 -86.7363     113 -86.2753     114 -86.7344     115 -86.8073
     116 -86.5052     117 -86.5035     118 -86.7363     119 -86.2753     120 -86.7344
     121 -86.8073     122 -86.5052     123 -86.5035     124 -86.7363     125 -86.2753
     126 -86.7344     127 -36.1058     128 -34.6522     129 -35.9908     130 -36.2007
     131 -34.8872
 
 
 
 E-fermi :   3.2556     XC(G=0): -10.0089     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3122      2.00000
      2     -36.2582      2.00000
      3     -36.2093      2.00000
      4     -36.1959      2.00000
      5     -36.1105      2.00000
      6     -36.0782      2.00000
      7     -36.0730      2.00000
      8     -36.0341      2.00000
      9     -36.0302      2.00000
     10     -36.0276      2.00000
     11     -36.0276      2.00000
     12     -35.9352      2.00000
     13     -35.9328      2.00000
     14     -35.9322      2.00000
     15     -35.9322      2.00000
     16     -35.9302      2.00000
     17     -35.9302      2.00000
     18     -35.8730      2.00000
     19     -35.8155      2.00000
     20     -35.7681      2.00000
     21     -35.7524      2.00000
     22     -35.6880      2.00000
     23     -35.6850      2.00000
     24     -35.6850      2.00000
     25     -35.6780      2.00000
     26     -35.6746      2.00000
     27     -35.6746      2.00000
     28     -35.1004      2.00000
     29     -35.0937      2.00000
     30     -35.0937      2.00000
     31     -18.5292      2.00000
     32     -18.4817      2.00000
     33     -18.4817      2.00000
     34     -18.4385      2.00000
     35     -18.4004      2.00000
     36     -18.3896      2.00000
     37     -18.3896      2.00000
     38     -18.3286      2.00000
     39     -18.3286      2.00000
     40     -18.2117      2.00000
     41     -18.2007      2.00000
     42     -18.1461      2.00000
     43     -18.1461      2.00000
     44     -18.1393      2.00000
     45     -18.1393      2.00000
     46     -18.0043      2.00000
     47     -17.9030      2.00000
     48     -17.9030      2.00000
     49     -17.7326      2.00000
     50     -17.5587      2.00000
     51     -17.5022      2.00000
     52     -17.4669      2.00000
     53     -17.4669      2.00000
     54     -17.4424      2.00000
     55     -17.4274      2.00000
     56     -17.4067      2.00000
     57     -17.4067      2.00000
     58     -17.3587      2.00000
     59     -17.3502      2.00000
     60     -17.3502      2.00000
     61     -17.3108      2.00000
     62     -17.2984      2.00000
     63     -17.2984      2.00000
     64     -17.2817      2.00000
     65     -17.2811      2.00000
     66     -17.2811      2.00000
     67     -17.2536      2.00000
     68     -17.2536      2.00000
     69     -17.2466      2.00000
     70     -17.2258      2.00000
     71     -17.2122      2.00000
     72     -17.1875      2.00000
     73     -17.1875      2.00000
     74     -17.1732      2.00000
     75     -17.1732      2.00000
     76     -17.1403      2.00000
     77     -17.1338      2.00000
     78     -17.1338      2.00000
     79     -17.1323      2.00000
     80     -17.1267      2.00000
     81     -17.1267      2.00000
     82     -17.1096      2.00000
     83     -17.0885      2.00000
     84     -17.0885      2.00000
     85     -17.0818      2.00000
     86     -17.0818      2.00000
     87     -17.0590      2.00000
     88     -17.0590      2.00000
     89     -17.0452      2.00000
     90     -17.0452      2.00000
     91     -17.0265      2.00000
     92     -17.0159      2.00000
     93     -17.0053      2.00000
     94     -16.9957      2.00000
     95     -16.9957      2.00000
     96     -16.9876      2.00000
     97     -16.9478      2.00000
     98     -16.9478      2.00000
     99     -16.9424      2.00000
    100     -16.9315      2.00000
    101     -16.9291      2.00000
    102     -16.9291      2.00000
    103     -16.8883      2.00000
    104     -16.8883      2.00000
    105     -16.8881      2.00000
    106     -16.8701      2.00000
    107     -16.8701      2.00000
    108     -16.8624      2.00000
    109     -16.8482      2.00000
    110     -16.8482      2.00000
    111     -16.8329      2.00000
    112     -16.8329      2.00000
    113     -16.8215      2.00000
    114     -16.8103      2.00000
    115     -16.8103      2.00000
    116     -16.8008      2.00000
    117     -16.8008      2.00000
    118     -16.7868      2.00000
    119     -16.7772      2.00000
    120     -16.7772      2.00000
    121     -16.7281      2.00000
    122     -16.6900      2.00000
    123     -16.6900      2.00000
    124     -16.6613      2.00000
    125     -16.6117      2.00000
    126     -16.6117      2.00000
    127     -16.6031      2.00000
    128     -16.5728      2.00000
    129     -16.5728      2.00000
    130     -16.3810      2.00000
    131     -16.2828      2.00000
    132     -16.2828      2.00000
    133     -16.2675      2.00000
    134     -16.2653      2.00000
    135     -16.2653      2.00000
    136     -16.2178      2.00000
    137     -16.0844      2.00000
    138     -16.0844      2.00000
    139     -15.7426      2.00000
    140     -15.6329      2.00000
    141     -15.6329      2.00000
    142     -15.5547      2.00000
    143     -15.5469      2.00000
    144     -15.5469      2.00000
    145     -15.5290      2.00000
    146     -15.5290      2.00000
    147     -15.5036      2.00000
    148     -15.4544      2.00000
    149     -15.4391      2.00000
    150     -15.4391      2.00000
    151     -15.4191      2.00000
    152     -15.4191      2.00000
    153     -15.4065      2.00000
    154     -15.3840      2.00000
    155     -15.3840      2.00000
    156     -15.3821      2.00000
    157     -15.3399      2.00000
    158     -15.3154      2.00000
    159     -15.3154      2.00000
    160     -15.3022      2.00000
    161     -15.3022      2.00000
    162     -15.2921      2.00000
    163     -15.2838      2.00000
    164     -15.2730      2.00000
    165     -15.2730      2.00000
    166     -15.2672      2.00000
    167     -15.2672      2.00000
    168     -15.2486      2.00000
    169     -15.2183      2.00000
    170     -15.2183      2.00000
    171     -15.2020      2.00000
    172     -15.1431      2.00000
    173     -15.1431      2.00000
    174     -15.1345      2.00000
    175     -15.1079      2.00000
    176     -15.1079      2.00000
    177     -15.0793      2.00000
    178     -15.0771      2.00000
    179     -15.0663      2.00000
    180     -15.0663      2.00000
    181     -15.0507      2.00000
    182     -15.0116      2.00000
    183     -15.0039      2.00000
    184     -15.0039      2.00000
    185     -14.9704      2.00000
    186     -14.9704      2.00000
    187     -14.9533      2.00000
    188     -14.9369      2.00000
    189     -14.8746      2.00000
    190     -14.8385      2.00000
    191     -14.8385      2.00000
    192     -14.8165      2.00000
    193     -14.8165      2.00000
    194     -14.8151      2.00000
    195     -14.7900      2.00000
    196     -14.3035      2.00000
    197     -14.1675      2.00000
    198     -10.9544      2.00000
    199      -5.4816      2.00000
    200      -5.2877      2.00000
    201      -5.1732      2.00000
    202      -5.1705      2.00000
    203      -5.1705      2.00000
    204      -5.0496      2.00000
    205      -5.0496      2.00000
    206      -5.0387      2.00000
    207      -5.0387      2.00000
    208      -5.0155      2.00000
    209      -4.9467      2.00000
    210      -4.8405      2.00000
    211      -4.8405      2.00000
    212      -4.8078      2.00000
    213      -4.8078      2.00000
    214      -4.6967      2.00000
    215      -4.5961      2.00000
    216      -4.5961      2.00000
    217      -3.2801      2.00000
    218      -3.2718      2.00000
    219      -3.2718      2.00000
    220      -3.2543      2.00000
    221      -3.1800      2.00000
    222      -3.1800      2.00000
    223      -3.1586      2.00000
    224      -3.1586      2.00000
    225      -3.1174      2.00000
    226      -3.1107      2.00000
    227      -2.9917      2.00000
    228      -2.9869      2.00000
    229      -2.9869      2.00000
    230      -2.9638      2.00000
    231      -2.9638      2.00000
    232      -2.9615      2.00000
    233      -2.9082      2.00000
    234      -2.8846      2.00000
    235      -2.8846      2.00000
    236      -2.8635      2.00000
    237      -2.8211      2.00000
    238      -2.8060      2.00000
    239      -2.8060      2.00000
    240      -2.8026      2.00000
    241      -2.7905      2.00000
    242      -2.7905      2.00000
    243      -2.7687      2.00000
    244      -2.6941      2.00000
    245      -2.6941      2.00000
    246      -2.6867      2.00000
    247      -2.6867      2.00000
    248      -2.6634      2.00000
    249      -2.6634      2.00000
    250      -2.6616      2.00000
    251      -2.6169      2.00000
    252      -2.6123      2.00000
    253      -2.6123      2.00000
    254      -2.6004      2.00000
    255      -2.5795      2.00000
    256      -2.5677      2.00000
    257      -2.5319      2.00000
    258      -2.5319      2.00000
    259      -2.5065      2.00000
    260      -2.4887      2.00000
    261      -2.4887      2.00000
    262      -2.4242      2.00000
    263      -2.4242      2.00000
    264      -2.4135      2.00000
    265      -2.4135      2.00000
    266      -2.3931      2.00000
    267      -2.3199      2.00000
    268      -2.2558      2.00000
    269      -2.2478      2.00000
    270      -2.2478      2.00000
    271      -2.1736      2.00000
    272      -2.1736      2.00000
    273      -2.0944      2.00000
    274      -1.8640      2.00000
    275      -1.7622      2.00000
    276      -1.2977      2.00000
    277      -1.2850      2.00000
    278      -1.1555      2.00000
    279      -1.1035      2.00000
    280      -1.0440      2.00000
    281      -1.0440      2.00000
    282      -0.9845      2.00000
    283      -0.9845      2.00000
    284      -0.9725      2.00000
    285      -0.9446      2.00000
    286      -0.8899      2.00000
    287      -0.8726      2.00000
    288      -0.8282      2.00000
    289      -0.8282      2.00000
    290      -0.7699      2.00000
    291      -0.7507      2.00000
    292      -0.7293      2.00000
    293      -0.7293      2.00000
    294      -0.6915      2.00000
    295      -0.6915      2.00000
    296      -0.6736      2.00000
    297      -0.6736      2.00000
    298      -0.6499      2.00000
    299      -0.6499      2.00000
    300      -0.6422      2.00000
    301      -0.6215      2.00000
    302      -0.5977      2.00000
    303      -0.5977      2.00000
    304      -0.5371      2.00000
    305      -0.5371      2.00000
    306      -0.5147      2.00000
    307      -0.5147      2.00000
    308      -0.4993      2.00000
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    465       9.0161      0.00000
    466       9.0232      0.00000
    467       9.0559      0.00000
    468       9.0676      0.00000
    469       9.0887      0.00000
    470       9.1085      0.00000
    471       9.1297      0.00000
    472       9.1404      0.00000
    473       9.1574      0.00000
    474       9.1835      0.00000
    475       9.1860      0.00000
    476       9.2056      0.00000
    477       9.2207      0.00000
    478       9.2241      0.00000
    479       9.2307      0.00000
    480       9.2387      0.00000
    481       9.2540      0.00000
    482       9.2656      0.00000
    483       9.2685      0.00000
    484       9.2715      0.00000
    485       9.2934      0.00000
    486       9.3104      0.00000
    487       9.3240      0.00000
    488       9.3349      0.00000
    489       9.3441      0.00000
    490       9.3491      0.00000
    491       9.3853      0.00000
    492       9.3861      0.00000
    493       9.4059      0.00000
    494       9.4160      0.00000
    495       9.4407      0.00000
    496       9.4630      0.00000
    497       9.4746      0.00000
    498       9.4806      0.00000
    499       9.5019      0.00000
    500       9.5262      0.00000
    501       9.5397      0.00000
    502       9.5580      0.00000
    503       9.5688      0.00000
    504       9.5840      0.00000
    505       9.6017      0.00000
    506       9.6077      0.00000
    507       9.6232      0.00000
    508       9.6476      0.00000
    509       9.6811      0.00000
    510       9.6896      0.00000
    511       9.7094      0.00000
    512       9.7184      0.00000
    513       9.7265      0.00000
    514       9.7432      0.00000
    515       9.7689      0.00000
    516       9.7761      0.00000
    517       9.7842      0.00000
    518       9.8104      0.00000
    519       9.8292      0.00000
    520       9.8427      0.00000
    521       9.8605      0.00000
    522       9.8762      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3122      2.00000
      2     -36.2582      2.00000
      3     -36.2093      2.00000
      4     -36.1959      2.00000
      5     -36.1105      2.00000
      6     -36.0782      2.00000
      7     -36.0729      2.00000
      8     -36.0341      2.00000
      9     -36.0303      2.00000
     10     -36.0276      2.00000
     11     -36.0276      2.00000
     12     -35.9353      2.00000
     13     -35.9329      2.00000
     14     -35.9321      2.00000
     15     -35.9321      2.00000
     16     -35.9302      2.00000
     17     -35.9302      2.00000
     18     -35.8730      2.00000
     19     -35.8155      2.00000
     20     -35.7681      2.00000
     21     -35.7524      2.00000
     22     -35.6880      2.00000
     23     -35.6850      2.00000
     24     -35.6850      2.00000
     25     -35.6781      2.00000
     26     -35.6746      2.00000
     27     -35.6746      2.00000
     28     -35.1004      2.00000
     29     -35.0937      2.00000
     30     -35.0937      2.00000
     31     -18.5418      2.00000
     32     -18.4862      2.00000
     33     -18.4644      2.00000
     34     -18.4518      2.00000
     35     -18.4269      2.00000
     36     -18.3955      2.00000
     37     -18.3469      2.00000
     38     -18.3446      2.00000
     39     -18.3012      2.00000
     40     -18.2379      2.00000
     41     -18.2313      2.00000
     42     -18.1547      2.00000
     43     -18.1509      2.00000
     44     -18.1137      2.00000
     45     -18.1008      2.00000
     46     -18.0233      2.00000
     47     -17.9415      2.00000
     48     -17.8791      2.00000
     49     -17.6047      2.00000
     50     -17.5903      2.00000
     51     -17.4994      2.00000
     52     -17.4732      2.00000
     53     -17.4664      2.00000
     54     -17.4490      2.00000
     55     -17.4251      2.00000
     56     -17.4055      2.00000
     57     -17.3806      2.00000
     58     -17.3576      2.00000
     59     -17.3470      2.00000
     60     -17.3431      2.00000
     61     -17.3296      2.00000
     62     -17.3178      2.00000
     63     -17.3059      2.00000
     64     -17.2987      2.00000
     65     -17.2909      2.00000
     66     -17.2756      2.00000
     67     -17.2487      2.00000
     68     -17.2353      2.00000
     69     -17.2236      2.00000
     70     -17.2180      2.00000
     71     -17.2152      2.00000
     72     -17.2033      2.00000
     73     -17.1938      2.00000
     74     -17.1844      2.00000
     75     -17.1722      2.00000
     76     -17.1604      2.00000
     77     -17.1538      2.00000
     78     -17.1389      2.00000
     79     -17.1339      2.00000
     80     -17.1229      2.00000
     81     -17.1201      2.00000
     82     -17.0973      2.00000
     83     -17.0887      2.00000
     84     -17.0875      2.00000
     85     -17.0786      2.00000
     86     -17.0742      2.00000
     87     -17.0686      2.00000
     88     -17.0615      2.00000
     89     -17.0607      2.00000
     90     -17.0470      2.00000
     91     -17.0344      2.00000
     92     -17.0229      2.00000
     93     -17.0079      2.00000
     94     -16.9940      2.00000
     95     -16.9830      2.00000
     96     -16.9698      2.00000
     97     -16.9526      2.00000
     98     -16.9442      2.00000
     99     -16.9359      2.00000
    100     -16.9265      2.00000
    101     -16.9172      2.00000
    102     -16.9131      2.00000
    103     -16.9079      2.00000
    104     -16.9047      2.00000
    105     -16.8928      2.00000
    106     -16.8861      2.00000
    107     -16.8844      2.00000
    108     -16.8804      2.00000
    109     -16.8636      2.00000
    110     -16.8565      2.00000
    111     -16.8538      2.00000
    112     -16.8293      2.00000
    113     -16.8228      2.00000
    114     -16.8187      2.00000
    115     -16.8071      2.00000
    116     -16.8026      2.00000
    117     -16.7821      2.00000
    118     -16.7747      2.00000
    119     -16.7631      2.00000
    120     -16.7392      2.00000
    121     -16.7180      2.00000
    122     -16.6863      2.00000
    123     -16.6761      2.00000
    124     -16.6652      2.00000
    125     -16.6353      2.00000
    126     -16.6143      2.00000
    127     -16.6101      2.00000
    128     -16.5906      2.00000
    129     -16.5753      2.00000
    130     -16.3856      2.00000
    131     -16.2949      2.00000
    132     -16.2842      2.00000
    133     -16.2778      2.00000
    134     -16.2729      2.00000
    135     -16.2573      2.00000
    136     -16.1842      2.00000
    137     -16.0949      2.00000
    138     -16.0565      2.00000
    139     -15.6921      2.00000
    140     -15.6713      2.00000
    141     -15.5922      2.00000
    142     -15.5679      2.00000
    143     -15.5662      2.00000
    144     -15.5548      2.00000
    145     -15.5393      2.00000
    146     -15.5169      2.00000
    147     -15.5103      2.00000
    148     -15.4836      2.00000
    149     -15.4667      2.00000
    150     -15.4373      2.00000
    151     -15.4244      2.00000
    152     -15.4179      2.00000
    153     -15.4062      2.00000
    154     -15.3919      2.00000
    155     -15.3777      2.00000
    156     -15.3529      2.00000
    157     -15.3415      2.00000
    158     -15.3176      2.00000
    159     -15.3159      2.00000
    160     -15.3060      2.00000
    161     -15.3022      2.00000
    162     -15.2959      2.00000
    163     -15.2929      2.00000
    164     -15.2823      2.00000
    165     -15.2780      2.00000
    166     -15.2662      2.00000
    167     -15.2609      2.00000
    168     -15.2404      2.00000
    169     -15.2180      2.00000
    170     -15.2067      2.00000
    171     -15.1940      2.00000
    172     -15.1521      2.00000
    173     -15.1438      2.00000
    174     -15.1337      2.00000
    175     -15.1180      2.00000
    176     -15.1010      2.00000
    177     -15.0805      2.00000
    178     -15.0748      2.00000
    179     -15.0724      2.00000
    180     -15.0622      2.00000
    181     -15.0458      2.00000
    182     -15.0053      2.00000
    183     -14.9940      2.00000
    184     -14.9899      2.00000
    185     -14.9779      2.00000
    186     -14.9671      2.00000
    187     -14.9542      2.00000
    188     -14.9469      2.00000
    189     -14.8768      2.00000
    190     -14.8497      2.00000
    191     -14.8332      2.00000
    192     -14.8305      2.00000
    193     -14.8141      2.00000
    194     -14.7896      2.00000
    195     -14.7829      2.00000
    196     -14.2966      2.00000
    197     -14.1615      2.00000
    198     -10.9524      2.00000
    199      -5.3602      2.00000
    200      -5.2807      2.00000
    201      -5.2102      2.00000
    202      -5.1828      2.00000
    203      -5.1410      2.00000
    204      -5.0994      2.00000
    205      -5.0647      2.00000
    206      -5.0573      2.00000
    207      -5.0139      2.00000
    208      -4.9752      2.00000
    209      -4.9342      2.00000
    210      -4.8753      2.00000
    211      -4.8531      2.00000
    212      -4.8340      2.00000
    213      -4.7928      2.00000
    214      -4.7157      2.00000
    215      -4.6101      2.00000
    216      -4.5588      2.00000
    217      -3.4870      2.00000
    218      -3.4328      2.00000
    219      -3.3769      2.00000
    220      -3.2406      2.00000
    221      -3.2265      2.00000
    222      -3.1892      2.00000
    223      -3.1850      2.00000
    224      -3.1454      2.00000
    225      -3.1141      2.00000
    226      -3.1043      2.00000
    227      -3.0542      2.00000
    228      -3.0317      2.00000
    229      -3.0264      2.00000
    230      -2.9956      2.00000
    231      -2.9907      2.00000
    232      -2.9641      2.00000
    233      -2.9536      2.00000
    234      -2.9212      2.00000
    235      -2.8916      2.00000
    236      -2.8572      2.00000
    237      -2.8392      2.00000
    238      -2.8262      2.00000
    239      -2.8158      2.00000
    240      -2.8027      2.00000
    241      -2.7646      2.00000
    242      -2.7630      2.00000
    243      -2.7452      2.00000
    244      -2.7252      2.00000
    245      -2.7092      2.00000
    246      -2.6859      2.00000
    247      -2.6727      2.00000
    248      -2.6488      2.00000
    249      -2.6417      2.00000
    250      -2.6239      2.00000
    251      -2.6065      2.00000
    252      -2.5979      2.00000
    253      -2.5773      2.00000
    254      -2.5696      2.00000
    255      -2.5634      2.00000
    256      -2.5485      2.00000
    257      -2.5232      2.00000
    258      -2.5119      2.00000
    259      -2.4840      2.00000
    260      -2.4484      2.00000
    261      -2.4421      2.00000
    262      -2.4330      2.00000
    263      -2.4034      2.00000
    264      -2.3894      2.00000
    265      -2.3247      2.00000
    266      -2.3142      2.00000
    267      -2.2889      2.00000
    268      -2.2565      2.00000
    269      -2.2485      2.00000
    270      -2.2038      2.00000
    271      -2.1669      2.00000
    272      -2.0783      2.00000
    273      -2.0239      2.00000
    274      -1.8508      2.00000
    275      -1.7568      2.00000
    276      -1.2334      2.00000
    277      -1.1980      2.00000
    278      -1.1141      2.00000
    279      -1.0931      2.00000
    280      -1.0700      2.00000
    281      -1.0227      2.00000
    282      -0.9738      2.00000
    283      -0.9675      2.00000
    284      -0.9220      2.00000
    285      -0.8873      2.00000
    286      -0.8550      2.00000
    287      -0.8317      2.00000
    288      -0.8116      2.00000
    289      -0.7976      2.00000
    290      -0.7796      2.00000
    291      -0.7641      2.00000
    292      -0.7448      2.00000
    293      -0.7212      2.00000
    294      -0.7036      2.00000
    295      -0.6915      2.00000
    296      -0.6739      2.00000
    297      -0.6729      2.00000
    298      -0.6575      2.00000
    299      -0.6359      2.00000
    300      -0.6180      2.00000
    301      -0.6157      2.00000
    302      -0.5991      2.00000
    303      -0.5755      2.00000
    304      -0.5548      2.00000
    305      -0.5348      2.00000
    306      -0.5119      2.00000
    307      -0.4954      2.00000
    308      -0.4923      2.00000
    309      -0.4716      2.00000
    310      -0.4652      2.00000
    311      -0.4386      2.00000
    312      -0.4278      2.00000
    313      -0.4251      2.00000
    314      -0.3898      2.00000
    315      -0.3824      2.00000
    316      -0.3747      2.00000
    317      -0.3559      2.00000
    318      -0.3425      2.00000
    319      -0.3162      2.00000
    320      -0.3121      2.00000
    321      -0.2937      2.00000
    322      -0.2882      2.00000
    323      -0.2693      2.00000
    324      -0.2456      2.00000
    325      -0.2175      2.00000
    326      -0.2086      2.00000
    327      -0.1839      2.00000
    328      -0.1728      2.00000
    329      -0.1455      2.00000
    330      -0.1377      2.00000
    331      -0.1173      2.00000
    332      -0.0866      2.00000
    333      -0.0748      2.00000
    334      -0.0468      2.00000
    335      -0.0342      2.00000
    336      -0.0336      2.00000
    337      -0.0267      2.00000
    338      -0.0014      2.00000
    339       0.0105      2.00000
    340       0.0249      2.00000
    341       0.0722      2.00000
    342       0.0778      2.00000
    343       0.1020      2.00000
    344       0.1165      2.00000
    345       0.1408      2.00000
    346       0.1530      2.00000
    347       0.1603      2.00000
    348       0.1716      2.00000
    349       0.1957      2.00000
    350       0.2220      2.00000
    351       0.2411      2.00000
    352       0.2820      2.00000
    353       0.3297      2.00000
    354       0.3300      2.00000
    355       0.3558      2.00000
    356       0.4024      2.00000
    357       0.4059      2.00000
    358       0.4219      2.00000
    359       0.4447      2.00000
    360       0.4776      2.00000
    361       0.5666      2.00000
    362       0.5703      2.00000
    363       0.6458      2.00000
    364       0.6573      2.00000
    365       0.6858      2.00000
    366       0.7064      2.00000
    367       0.7300      2.00000
    368       0.7540      2.00000
    369       0.8030      2.00000
    370       0.8749      2.00000
    371       0.8945      2.00000
    372       0.9394      2.00000
    373       0.9558      2.00000
    374       0.9773      2.00000
    375       1.0074      2.00000
    376       1.0300      2.00000
    377       1.0362      2.00000
    378       1.0372      2.00000
    379       1.0612      2.00000
    380       1.0764      2.00000
    381       1.1005      2.00000
    382       1.1133      2.00000
    383       1.1314      2.00000
    384       1.1436      2.00000
    385       1.1515      2.00000
    386       1.1640      2.00000
    387       1.1973      2.00000
    388       1.2260      2.00000
    389       1.2525      2.00000
    390       1.2597      2.00000
    391       1.2791      2.00000
    392       1.2806      2.00000
    393       1.2910      2.00000
    394       1.3011      2.00000
    395       1.3162      2.00000
    396       1.3256      2.00000
    397       1.3295      2.00000
    398       1.3509      2.00000
    399       1.3611      2.00000
    400       1.3819      2.00000
    401       1.3969      2.00000
    402       1.4084      2.00000
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    405       1.4508      2.00000
    406       1.4541      2.00000
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    411       1.5183      2.00000
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    414       1.5693      2.00000
    415       1.5897      2.00000
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    419       1.6495      2.00000
    420       1.7006      2.00000
    421       1.7179      2.00000
    422       1.7471      2.00000
    423       1.7530      2.00000
    424       1.8036      2.00000
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    426       1.8753      2.00000
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    429       2.0236      2.00000
    430       2.8714      2.00000
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    432       2.9946      2.00000
    433       7.5566      0.00000
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    438       8.3187      0.00000
    439       8.3245      0.00000
    440       8.3717      0.00000
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    444       8.5248      0.00000
    445       8.5370      0.00000
    446       8.5467      0.00000
    447       8.5716      0.00000
    448       8.6260      0.00000
    449       8.6417      0.00000
    450       8.6813      0.00000
    451       8.7303      0.00000
    452       8.7333      0.00000
    453       8.7633      0.00000
    454       8.7753      0.00000
    455       8.8146      0.00000
    456       8.8317      0.00000
    457       8.8535      0.00000
    458       8.8614      0.00000
    459       8.8890      0.00000
    460       8.9299      0.00000
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    480       9.2387      0.00000
    481       9.2540      0.00000
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    512       9.7190      0.00000
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    519       9.8208      0.00000
    520       9.8340      0.00000
    521       9.8564      0.00000
    522       9.8911      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
 12.414 -15.123   0.023  -0.067  -0.043  -0.029   0.084   0.053
-15.123  18.444  -0.029   0.085   0.054   0.037  -0.107  -0.068
  0.023  -0.029  -8.617   0.026   0.020  10.378  -0.035  -0.027
 -0.067   0.085   0.026  -8.695  -0.053  -0.035  10.482   0.070
 -0.043   0.054   0.020  -0.053  -8.646  -0.027   0.070  10.417
 -0.029   0.037  10.378  -0.035  -0.027 -12.353   0.047   0.036
  0.084  -0.107  -0.035  10.482   0.070   0.047 -12.493  -0.094
  0.053  -0.068  -0.027   0.070  10.417   0.036  -0.094 -12.405
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.085   0.254   0.163  -0.037   0.111   0.071
  0.521   0.138  -0.081   0.237   0.151  -0.020   0.061   0.039
 -0.085  -0.081   2.210  -0.038  -0.042   0.263  -0.037  -0.030
  0.254   0.237  -0.038   2.378   0.111  -0.037   0.379   0.079
  0.163   0.151  -0.042   0.111   2.259  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.037  -0.030   0.036  -0.011  -0.009
  0.111   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.071   0.039  -0.030   0.079   0.304  -0.009   0.024   0.048


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


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

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3154.02173  3154.02173  3154.02173
  Ewald  -16776.53217-16776.52665-15965.26413    -0.01168     0.00732     0.00325
  Hartree  5652.46668  5652.47493  5989.58836    -0.00666     0.00355     0.00119
  E(xc)   -4052.75571 -4052.75583 -4048.57750    -0.00014     0.00001     0.00000
  Local   -2127.66435 -2127.68208 -3202.95167     0.01555    -0.01065    -0.00454
  n-local -2180.62492 -2180.62491 -2191.75834     0.00237    -0.00002     0.00014
  augment  1163.48070  1163.48294  1162.78941    -0.00018    -0.00001    -0.00000
  Kinetic 15128.85252 15128.85252 15059.13452    -0.00064    -0.00035    -0.00016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.75554   -38.75735   -43.01762    -0.00139    -0.00016    -0.00011
  in kB     -37.89799   -37.89977   -42.06577    -0.00136    -0.00016    -0.00011
  external pressure =      -39.29 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
 -----------------------------------------------------------------------------------------------
   0.924E+02 0.591E+01 0.111E+03   -.110E+03 0.338E+01 -.138E+03   0.173E+02 -.930E+01 0.273E+02   -.175E-03 -.523E-03 -.418E-03
   0.953E+02 0.243E+01 0.106E+03   -.113E+03 0.717E+01 -.132E+03   0.172E+02 -.960E+01 0.261E+02   -.714E-03 -.530E-03 0.537E-03
   0.735E+02 -.902E+00 0.969E+02   -.891E+02 0.116E+02 -.126E+03   0.156E+02 -.107E+02 0.290E+02   0.320E-03 -.410E-03 -.724E-03
   -.894E+02 -.394E+01 -.100E+03   0.106E+03 -.609E+01 0.129E+03   -.169E+02 0.100E+02 -.281E+02   -.227E-03 0.231E-03 0.859E-03
   -.798E+02 -.912E+00 -.112E+03   0.965E+02 -.895E+01 0.139E+03   -.167E+02 0.986E+01 -.267E+02   0.214E-03 0.972E-04 -.167E-03
   -.846E+02 0.253E+01 -.959E+02   0.999E+02 -.136E+02 0.123E+03   -.153E+02 0.111E+02 -.274E+02   -.510E-03 0.204E-03 0.295E-03
   -.513E+02 0.771E+02 0.111E+03   0.519E+02 -.967E+02 -.138E+03   -.620E+00 0.197E+02 0.273E+02   0.541E-03 0.109E-03 -.420E-03
   -.497E+02 0.813E+02 0.106E+03   0.500E+02 -.101E+03 -.132E+03   -.298E+00 0.197E+02 0.261E+02   0.815E-03 -.354E-03 0.536E-03
   -.360E+02 0.641E+02 0.969E+02   0.346E+02 -.830E+02 -.126E+03   0.143E+01 0.188E+02 0.290E+02   0.200E-03 0.485E-03 -.724E-03
   0.481E+02 -.755E+02 -.100E+03   -.479E+02 0.951E+02 0.129E+03   -.245E+00 -.196E+02 -.281E+02   -.872E-04 -.313E-03 0.860E-03
   0.407E+02 -.686E+02 -.112E+03   -.405E+02 0.880E+02 0.139E+03   -.188E+00 -.194E+02 -.267E+02   -.194E-03 0.138E-03 -.173E-03
   0.401E+02 -.745E+02 -.959E+02   -.382E+02 0.933E+02 0.123E+03   -.194E+01 -.188E+02 -.274E+02   0.763E-04 -.545E-03 0.295E-03
   -.411E+02 -.830E+02 0.111E+03   0.578E+02 0.933E+02 -.138E+03   -.167E+02 -.104E+02 0.273E+02   -.365E-03 0.413E-03 -.418E-03
   -.455E+02 -.837E+02 0.106E+03   0.625E+02 0.939E+02 -.132E+03   -.169E+02 -.101E+02 0.261E+02   -.101E-03 0.881E-03 0.535E-03
   -.376E+02 -.632E+02 0.969E+02   0.546E+02 0.714E+02 -.126E+03   -.170E+02 -.818E+01 0.290E+02   -.518E-03 -.711E-04 -.726E-03
   0.413E+02 0.794E+02 -.100E+03   -.584E+02 -.890E+02 0.129E+03   0.171E+02 0.961E+01 -.281E+02   0.317E-03 0.806E-04 0.862E-03
   0.391E+02 0.696E+02 -.112E+03   -.560E+02 -.791E+02 0.139E+03   0.169E+02 0.954E+01 -.267E+02   -.238E-04 -.239E-03 -.174E-03
   0.445E+02 0.720E+02 -.959E+02   -.618E+02 -.797E+02 0.123E+03   0.173E+02 0.772E+01 -.274E+02   0.434E-03 0.338E-03 0.296E-03
   -.942E+02 -.365E+01 0.107E+03   0.111E+03 -.586E+01 -.133E+03   -.171E+02 0.951E+01 0.267E+02   0.250E-03 0.381E-03 0.760E-04
   -.809E+02 -.318E+00 0.981E+02   0.976E+02 -.965E+01 -.125E+03   -.167E+02 0.997E+01 0.266E+02   0.252E-03 0.229E-03 -.200E-03
   -.105E+03 -.104E+02 0.105E+03   0.124E+03 0.193E+01 -.132E+03   -.186E+02 0.843E+01 0.274E+02   0.715E-03 0.240E-03 -.502E-05
   0.902E+02 0.235E+01 -.976E+02   -.107E+03 0.792E+01 0.125E+03   0.167E+02 -.103E+02 -.274E+02   0.292E-03 -.228E-03 0.437E-03
   0.768E+02 0.125E+01 -.108E+03   -.932E+02 0.885E+01 0.136E+03   0.165E+02 -.101E+02 -.287E+02   0.481E-03 -.288E-04 0.423E-03
   0.105E+03 0.559E+01 -.110E+03   -.123E+03 0.356E+01 0.136E+03   0.179E+02 -.915E+01 -.259E+02   -.760E-03 -.261E-03 -.371E-03
   0.503E+02 -.798E+02 0.107E+03   -.506E+02 0.994E+02 -.133E+03   0.334E+00 -.196E+02 0.267E+02   -.456E-03 0.259E-04 0.762E-04
   0.407E+02 -.699E+02 0.981E+02   -.404E+02 0.894E+02 -.125E+03   -.283E+00 -.195E+02 0.266E+02   -.325E-03 0.104E-03 -.198E-03
   0.617E+02 -.862E+02 0.105E+03   -.637E+02 0.106E+03 -.132E+03   0.199E+01 -.203E+02 0.274E+02   -.564E-03 0.499E-03 -.589E-05
   -.471E+02 0.770E+02 -.976E+02   0.466E+02 -.966E+02 0.125E+03   0.531E+00 0.196E+02 -.274E+02   0.521E-04 0.367E-03 0.438E-03
   -.395E+02 0.659E+02 -.108E+03   0.389E+02 -.852E+02 0.136E+03   0.515E+00 0.193E+02 -.287E+02   -.214E-03 0.433E-03 0.423E-03
   -.574E+02 0.883E+02 -.110E+03   0.585E+02 -.108E+03 0.136E+03   -.103E+01 0.201E+02 -.259E+02   0.606E-03 -.527E-03 -.373E-03
   0.439E+02 0.834E+02 0.107E+03   -.607E+02 -.935E+02 -.133E+03   0.168E+02 0.101E+02 0.267E+02   0.205E-03 -.408E-03 0.737E-04
   0.402E+02 0.702E+02 0.981E+02   -.572E+02 -.797E+02 -.125E+03   0.170E+02 0.948E+01 0.266E+02   0.731E-04 -.335E-03 -.197E-03
   0.438E+02 0.965E+02 0.105E+03   -.604E+02 -.108E+03 -.132E+03   0.166E+02 0.119E+02 0.274E+02   -.148E-03 -.739E-03 -.650E-05
   -.431E+02 -.793E+02 -.976E+02   0.603E+02 0.886E+02 0.125E+03   -.172E+02 -.934E+01 -.274E+02   -.344E-03 -.137E-03 0.440E-03
   -.373E+02 -.671E+02 -.108E+03   0.543E+02 0.763E+02 0.136E+03   -.170E+02 -.921E+01 -.287E+02   -.267E-03 -.404E-03 0.424E-03
   -.478E+02 -.939E+02 -.110E+03   0.646E+02 0.105E+03 0.136E+03   -.169E+02 -.109E+02 -.259E+02   0.152E-03 0.788E-03 -.373E-03
   -.638E+02 -.279E+02 0.687E+01   0.894E+02 0.477E+02 -.695E+01   -.257E+02 -.197E+02 0.821E-01   -.132E-03 0.387E-04 0.411E-04
   -.633E+02 -.254E+02 0.491E+01   0.891E+02 0.447E+02 -.464E+01   -.258E+02 -.193E+02 -.273E+00   -.187E-03 -.234E-04 0.452E-03
   -.645E+02 -.223E+02 -.120E+02   0.904E+02 0.411E+02 0.113E+02   -.258E+02 -.188E+02 0.677E+00   -.197E-03 0.458E-04 -.405E-03
   0.634E+02 0.259E+02 0.525E+01   -.890E+02 -.454E+02 -.516E+01   0.256E+02 0.195E+02 -.912E-01   0.395E-04 0.956E-04 0.270E-03
   0.640E+02 0.240E+02 -.695E+01   -.902E+02 -.431E+02 0.701E+01   0.261E+02 0.191E+02 -.502E-01   0.220E-03 -.175E-03 -.133E-03
   0.642E+02 0.233E+02 0.210E+01   -.899E+02 -.424E+02 -.165E+01   0.257E+02 0.191E+02 -.446E+00   -.373E-04 0.169E-03 -.423E-04
   0.561E+02 -.413E+02 0.687E+01   -.860E+02 0.536E+02 -.695E+01   0.299E+02 -.124E+02 0.821E-01   0.331E-04 -.134E-03 0.406E-04
   0.536E+02 -.421E+02 0.491E+01   -.832E+02 0.548E+02 -.464E+01   0.296E+02 -.127E+02 -.273E+00   0.115E-03 -.153E-03 0.451E-03
   0.516E+02 -.447E+02 -.120E+02   -.808E+02 0.577E+02 0.113E+02   0.292E+02 -.129E+02 0.678E+00   0.597E-04 -.198E-03 -.403E-03
   -.541E+02 0.419E+02 0.525E+01   0.838E+02 -.543E+02 -.516E+01   -.297E+02 0.124E+02 -.912E-01   -.105E-03 -.126E-04 0.270E-03
   -.528E+02 0.434E+02 -.696E+01   0.824E+02 -.565E+02 0.701E+01   -.296E+02 0.131E+02 -.502E-01   0.388E-04 0.276E-03 -.135E-03
   -.523E+02 0.440E+02 0.210E+01   0.817E+02 -.566E+02 -.165E+01   -.294E+02 0.127E+02 -.447E+00   -.131E-03 -.114E-03 -.435E-04
   0.768E+01 0.692E+02 0.687E+01   -.345E+01 -.101E+03 -.695E+01   -.423E+01 0.321E+02 0.822E-01   0.985E-04 0.948E-04 0.408E-04
   0.969E+01 0.675E+02 0.491E+01   -.585E+01 -.995E+02 -.464E+01   -.384E+01 0.320E+02 -.273E+00   0.715E-04 0.176E-03 0.448E-03
   0.130E+02 0.670E+02 -.120E+02   -.955E+01 -.988E+02 0.113E+02   -.341E+01 0.318E+02 0.677E+00   0.138E-03 0.152E-03 -.403E-03
   -.923E+01 -.679E+02 0.525E+01   0.516E+01 0.998E+02 -.516E+01   0.407E+01 -.319E+02 -.912E-01   0.632E-04 -.827E-04 0.270E-03
   -.112E+02 -.674E+02 -.696E+01   0.772E+01 0.996E+02 0.701E+01   0.347E+01 -.322E+02 -.502E-01   -.264E-03 -.102E-03 -.134E-03
   -.120E+02 -.673E+02 0.210E+01   0.822E+01 0.991E+02 -.165E+01   0.374E+01 -.318E+02 -.446E+00   0.166E-03 -.525E-04 -.425E-04
   -.848E+02 0.109E+02 0.712E+01   0.113E+03 0.416E+01 -.747E+01   -.282E+02 -.150E+02 0.355E+00   0.319E-03 -.559E-03 -.659E-04
   -.865E+02 0.115E+02 0.745E+01   0.115E+03 0.325E+01 -.801E+01   -.285E+02 -.148E+02 0.549E+00   0.367E-03 -.477E-03 -.273E-03
   -.891E+02 0.124E+02 -.187E+02   0.118E+03 0.206E+01 0.202E+02   -.288E+02 -.145E+02 -.149E+01   0.376E-03 -.659E-03 0.319E-03
   0.852E+02 -.987E+01 0.719E+01   -.113E+03 -.514E+01 -.751E+01   0.283E+02 0.150E+02 0.317E+00   -.381E-03 0.703E-03 0.305E-03
   0.966E+02 -.233E+02 -.611E+01   -.126E+03 0.872E+01 0.606E+01   0.297E+02 0.145E+02 0.411E-01   -.207E-03 0.260E-03 -.255E-03
   0.881E+02 -.110E+02 0.904E+01   -.117E+03 -.376E+01 -.109E+02   0.286E+02 0.148E+02 0.181E+01   -.420E-03 0.896E-03 -.524E-03
   0.330E+02 -.789E+02 0.711E+01   -.601E+02 0.958E+02 -.747E+01   0.271E+02 -.169E+02 0.355E+00   0.324E-03 0.555E-03 -.656E-04
   0.332E+02 -.806E+02 0.745E+01   -.603E+02 0.980E+02 -.801E+01   0.271E+02 -.173E+02 0.549E+00   0.229E-03 0.556E-03 -.274E-03
   0.338E+02 -.834E+02 -.187E+02   -.608E+02 0.101E+03 0.202E+02   0.270E+02 -.177E+02 -.149E+01   0.382E-03 0.654E-03 0.319E-03
   -.341E+02 0.787E+02 0.719E+01   0.612E+02 -.957E+02 -.751E+01   -.271E+02 0.170E+02 0.317E+00   -.419E-03 -.679E-03 0.304E-03
   -.281E+02 0.953E+02 -.610E+01   0.556E+02 -.114E+03 0.606E+01   -.275E+02 0.185E+02 0.417E-01   -.123E-03 -.309E-03 -.254E-03
   -.345E+02 0.818E+02 0.905E+01   0.616E+02 -.991E+02 -.109E+02   -.271E+02 0.173E+02 0.181E+01   -.567E-03 -.810E-03 -.523E-03
   0.518E+02 0.680E+02 0.712E+01   -.529E+02 -.999E+02 -.747E+01   0.108E+01 0.319E+02 0.355E+00   -.644E-03 0.205E-05 -.655E-04
   0.532E+02 0.691E+02 0.745E+01   -.547E+02 -.101E+03 -.801E+01   0.147E+01 0.321E+02 0.549E+00   -.597E-03 -.784E-04 -.270E-03
   0.553E+02 0.710E+02 -.187E+02   -.572E+02 -.103E+03 0.202E+02   0.188E+01 0.322E+02 -.149E+01   -.756E-03 -.281E-06 0.319E-03
   -.512E+02 -.689E+02 0.719E+01   0.523E+02 0.101E+03 -.751E+01   -.113E+01 -.320E+02 0.317E+00   0.800E-03 -.204E-04 0.304E-03
   -.684E+02 -.720E+02 -.610E+01   0.707E+02 0.105E+03 0.606E+01   -.227E+01 -.330E+02 0.414E-01   0.329E-03 0.435E-04 -.255E-03
   -.536E+02 -.708E+02 0.904E+01   0.551E+02 0.103E+03 -.109E+02   -.148E+01 -.321E+02 0.181E+01   0.984E-03 -.844E-04 -.523E-03
   -.154E-03 -.353E-03 0.318E+02   0.220E-03 0.385E-03 -.646E+02   -.646E-04 -.340E-04 0.327E+02   -.252E-06 -.896E-07 -.950E-04
   -.145E-03 -.356E-03 0.523E+02   0.119E-03 0.358E-03 -.812E+02   0.259E-04 -.248E-05 0.290E+02   -.443E-07 0.407E-06 -.718E-03
   -.380E-03 -.174E-02 -.713E+02   0.246E-03 0.176E-02 0.996E+02   0.137E-03 -.168E-04 -.283E+02   -.268E-06 0.121E-05 0.169E-03
   -.839E-04 0.530E-03 0.379E+02   0.202E-03 -.521E-03 -.708E+02   -.121E-03 -.107E-04 0.328E+02   0.706E-06 -.101E-05 -.285E-03
   -.976E-03 -.564E-03 -.464E+00   0.997E-03 0.544E-03 0.981E-01   -.311E-04 0.172E-04 0.377E+00   0.506E-05 0.107E-05 0.584E-03
   0.355E-03 0.349E-03 0.425E+02   -.245E-03 -.268E-03 -.752E+02   -.115E-03 -.857E-04 0.326E+02   0.681E-06 0.195E-06 -.568E-03
   0.106E+03 0.500E+02 0.138E+02   -.104E+03 -.506E+02 -.136E+02   -.196E+01 0.606E+00 -.134E+00   -.514E-03 -.690E-03 -.247E-04
   0.104E+03 0.431E+02 0.330E+02   -.102E+03 -.440E+02 -.319E+02   -.187E+01 0.944E+00 -.101E+01   -.597E-03 -.102E-02 0.574E-03
   0.107E+03 0.449E+02 -.554E+02   -.106E+03 -.462E+02 0.543E+02   -.181E+01 0.123E+01 0.107E+01   -.587E-03 -.935E-03 -.509E-03
   -.107E+03 -.489E+02 0.204E+02   0.105E+03 0.497E+02 -.199E+02   0.193E+01 -.733E+00 -.531E+00   0.569E-03 0.805E-03 0.767E-03
   -.869E+02 -.740E+01 -.108E+02   0.864E+02 0.104E+02 0.107E+02   0.548E+00 -.301E+01 0.908E-01   0.793E-03 0.834E-03 -.406E-03
   -.110E+03 -.521E+02 0.114E+02   0.108E+03 0.532E+02 -.117E+02   0.188E+01 -.100E+01 0.274E+00   0.484E-03 0.715E-03 -.394E-03
   -.963E+02 0.669E+02 0.138E+02   0.959E+02 -.649E+02 -.136E+02   0.456E+00 -.200E+01 -.134E+00   0.860E-03 -.101E-03 -.181E-04
   -.892E+02 0.683E+02 0.330E+02   0.891E+02 -.662E+02 -.319E+02   0.119E+00 -.209E+01 -.101E+01   0.119E-02 -.186E-05 0.572E-03
   -.926E+02 0.705E+02 -.554E+02   0.928E+02 -.683E+02 0.543E+02   -.159E+00 -.218E+01 0.107E+01   0.110E-02 -.303E-04 -.510E-03
   0.957E+02 -.678E+02 0.204E+02   -.953E+02 0.658E+02 -.199E+02   -.333E+00 0.204E+01 -.531E+00   -.979E-03 0.864E-04 0.765E-03
   0.499E+02 -.716E+02 -.108E+02   -.522E+02 0.696E+02 0.107E+02   0.233E+01 0.198E+01 0.909E-01   -.111E-02 0.264E-03 -.412E-03
   0.100E+03 -.689E+02 0.114E+02   -.999E+02 0.668E+02 -.117E+02   -.702E-01 0.213E+01 0.274E+00   -.862E-03 0.737E-04 -.403E-03
   -.977E+01 -.117E+03 0.138E+02   0.826E+01 0.115E+03 -.136E+02   0.151E+01 0.140E+01 -.134E+00   -.339E-03 0.792E-03 -.225E-04
   -.146E+02 -.111E+03 0.330E+02   0.128E+02 0.110E+03 -.319E+02   0.175E+01 0.115E+01 -.101E+01   -.591E-03 0.103E-02 0.573E-03
   -.148E+02 -.115E+03 -.554E+02   0.128E+02 0.115E+03 0.543E+02   0.197E+01 0.953E+00 0.107E+01   -.519E-03 0.961E-03 -.509E-03
   0.109E+02 0.117E+03 0.204E+02   -.930E+01 -.115E+03 -.199E+02   -.160E+01 -.131E+01 -.531E+00   0.409E-03 -.896E-03 0.765E-03
   0.370E+02 0.790E+02 -.108E+02   -.342E+02 -.800E+02 0.107E+02   -.288E+01 0.103E+01 0.909E-01   0.352E-03 -.108E-02 -.397E-03
   0.969E+01 0.121E+03 0.114E+02   -.788E+01 -.120E+03 -.117E+02   -.181E+01 -.113E+01 0.274E+00   0.379E-03 -.777E-03 -.394E-03
   0.131E-03 0.568E-03 -.295E+02   -.131E-03 -.576E-03 0.304E+02   -.583E-05 0.222E-05 -.854E+00   0.708E-06 0.254E-05 0.100E-02
   -.261E-02 -.429E-04 -.884E+02   0.257E-02 0.616E-04 0.878E+02   0.565E-04 -.230E-05 0.596E+00   -.909E-06 -.147E-05 -.543E-03
   -.598E-03 -.146E-02 -.418E+02   0.560E-03 0.145E-02 0.419E+02   0.388E-04 0.198E-04 -.192E+00   0.141E-05 0.453E-06 -.259E-03
   0.691E-05 -.157E-02 0.713E+02   0.154E-04 0.155E-02 -.708E+02   -.137E-04 0.263E-04 -.559E+00   -.100E-05 0.106E-06 0.869E-03
   0.117E-02 0.188E-02 0.125E+02   -.117E-02 -.185E-02 -.139E+02   -.378E-05 -.414E-04 0.140E+01   0.553E-05 0.225E-05 -.743E-03
   0.702E-04 -.206E-02 0.578E+02   -.500E-04 0.205E-02 -.582E+02   -.214E-04 0.215E-04 0.350E+00   0.585E-06 -.953E-06 -.433E-03
   -.419E-03 -.146E-02 -.395E+02   0.427E-03 0.145E-02 0.398E+02   0.106E-05 0.108E-04 -.368E+00   -.111E-05 -.512E-07 0.425E-03
   -.119E-03 -.215E-03 -.365E+02   0.116E-03 0.208E-03 0.378E+02   0.311E-05 0.994E-05 -.124E+01   -.373E-05 0.693E-06 0.453E-04
   0.200E-02 -.366E-02 -.688E+02   -.194E-02 0.360E-02 0.681E+02   -.438E-04 0.635E-04 0.676E+00   0.212E-06 -.314E-06 -.324E-03
   -.508E-03 -.118E-03 0.627E+02   0.480E-03 0.117E-03 -.628E+02   0.247E-04 -.240E-05 0.405E-01   0.240E-06 0.116E-05 0.326E-03
   -.651E-03 -.173E-03 0.681E+02   0.670E-03 0.155E-03 -.675E+02   -.212E-04 0.173E-04 -.517E+00   -.168E-06 -.109E-05 -.675E-04
   0.855E-03 0.223E-02 0.288E+02   -.853E-03 -.221E-02 -.295E+02   -.375E-06 -.197E-04 0.639E+00   -.344E-06 0.905E-06 -.426E-03
   0.102E+02 0.409E+02 0.643E+01   -.113E+02 -.402E+02 -.629E+01   0.113E+01 -.644E+00 -.142E+00   -.167E-03 -.669E-04 0.994E-05
   0.825E+01 0.403E+02 0.516E+01   -.933E+01 -.395E+02 -.452E+01   0.108E+01 -.748E+00 -.648E+00   -.236E-03 0.211E-04 0.296E-03
   0.775E+01 0.399E+02 -.120E+02   -.887E+01 -.390E+02 0.114E+02   0.112E+01 -.875E+00 0.634E+00   -.222E-03 -.162E-04 -.264E-03
   -.984E+01 -.401E+02 0.548E+01   0.110E+02 0.394E+02 -.505E+01   -.115E+01 0.732E+00 -.430E+00   0.192E-03 0.430E-04 0.359E-03
   -.602E+01 -.439E+02 -.568E+01   0.640E+01 0.434E+02 0.569E+01   -.382E+00 0.556E+00 -.147E-01   0.240E-03 0.736E-04 -.235E-03
   -.947E+01 -.395E+02 0.405E+01   0.106E+02 0.387E+02 -.417E+01   -.118E+01 0.792E+00 0.122E+00   0.173E-03 0.658E-04 -.109E-03
   -.405E+02 -.116E+02 0.643E+01   0.405E+02 0.103E+02 -.629E+01   -.929E-02 0.130E+01 -.142E+00   0.142E-03 -.110E-03 0.963E-05
   -.390E+02 -.130E+02 0.516E+01   0.389E+02 0.117E+02 -.452E+01   0.107E+00 0.131E+01 -.648E+00   0.995E-04 -.213E-03 0.296E-03
   -.384E+02 -.132E+02 -.120E+02   0.382E+02 0.118E+02 0.114E+02   0.198E+00 0.141E+01 0.634E+00   0.125E-03 -.183E-03 -.266E-03
   0.397E+02 0.116E+02 0.548E+01   -.396E+02 -.102E+02 -.505E+01   -.598E-01 -.136E+01 -.430E+00   -.135E-03 0.145E-03 0.360E-03
   0.410E+02 0.167E+02 -.567E+01   -.408E+02 -.161E+02 0.569E+01   -.290E+00 -.609E+00 -.147E-01   -.185E-03 0.173E-03 -.234E-03
   0.389E+02 0.116E+02 0.405E+01   -.388E+02 -.101E+02 -.417E+01   -.958E-01 -.142E+01 0.122E+00   -.144E-03 0.117E-03 -.109E-03
   0.303E+02 -.292E+02 0.643E+01   -.292E+02 0.299E+02 -.629E+01   -.112E+01 -.660E+00 -.142E+00   0.243E-04 0.178E-03 0.103E-04
   0.308E+02 -.273E+02 0.517E+01   -.296E+02 0.278E+02 -.452E+01   -.119E+01 -.563E+00 -.648E+00   0.135E-03 0.192E-03 0.297E-03
   0.307E+02 -.266E+02 -.120E+02   -.293E+02 0.272E+02 0.114E+02   -.132E+01 -.533E+00 0.634E+00   0.962E-04 0.199E-03 -.265E-03
   -.298E+02 0.286E+02 0.548E+01   0.286E+02 -.292E+02 -.505E+01   0.121E+01 0.629E+00 -.430E+00   -.566E-04 -.189E-03 0.360E-03
   -.350E+02 0.272E+02 -.568E+01   0.343E+02 -.272E+02 0.569E+01   0.673E+00 0.532E-01 -.146E-01   -.590E-04 -.249E-03 -.235E-03
   -.295E+02 0.280E+02 0.405E+01   0.282E+02 -.286E+02 -.417E+01   0.128E+01 0.626E+00 0.122E+00   -.283E-04 -.184E-03 -.109E-03
   0.187E-03 0.829E-04 -.750E+02   -.207E-03 -.867E-04 0.828E+02   0.237E-04 0.312E-05 -.785E+01   0.102E-06 -.636E-07 0.148E-03
   -.323E-03 -.550E-04 0.580E+02   0.338E-03 0.426E-04 -.652E+02   -.171E-04 0.173E-04 0.723E+01   0.910E-07 0.167E-06 -.873E-04
   0.144E-03 0.180E-03 -.710E+02   -.167E-03 -.195E-03 0.789E+02   0.174E-04 0.148E-04 -.790E+01   0.934E-07 0.152E-06 -.133E-04
   0.592E-04 0.995E-05 -.747E+02   -.779E-04 -.118E-04 0.825E+02   0.172E-04 0.438E-05 -.787E+01   0.428E-07 -.149E-06 0.680E-04
   -.611E-04 -.633E-04 -.635E+02   0.646E-04 0.622E-04 0.708E+02   -.383E-05 -.117E-05 -.731E+01   0.260E-06 0.645E-07 0.176E-05
 -----------------------------------------------------------------------------------------------
   0.335E-03 0.501E-03 -.744E+02   -.638E-12 -.341E-12 -.995E-13   -.313E-03 -.571E-03 0.744E+02   0.168E-04 0.121E-04 0.547E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84370      0.68260      0.42667         0.003075     -0.004312      0.001895
      2.84318      0.68747      7.33383        -0.002585     -0.005901      0.004652
      2.93836      0.73868     14.21880         0.010344     -0.000597     -0.003758
      1.89738      7.56381      6.38352        -0.007283     -0.000203      0.000797
      1.83156      7.57745     13.29248        -0.003222     -0.000059      0.000118
      1.82731      7.52660     20.22794        -0.011841     -0.000949      0.003226
      7.53915      2.12142      0.42667         0.002213      0.004871      0.001951
      7.53520      2.11853      7.33383         0.006425      0.000723      0.004668
      7.44324      2.17536     14.21881        -0.004642      0.009241     -0.003792
     -2.72306      6.13368      6.38352         0.003800     -0.006215      0.000801
     -2.70193      6.06984     13.29249         0.001605     -0.002743      0.000150
     -2.65580      6.09160     20.22794         0.006713     -0.009772      0.003224
      3.94538      5.46839      0.42667        -0.005319     -0.000526      0.001956
      3.94985      5.46642      7.33383        -0.003830      0.005194      0.004664
      3.94661      5.35836     14.21880        -0.005679     -0.008666     -0.003793
      0.82569      2.84733      6.38351         0.003487      0.006414      0.000809
      0.87039      2.89754     13.29249         0.001567      0.002774      0.000164
      0.82849      2.92663     20.22795         0.005100      0.010705      0.003220
      1.93003      7.58362      3.87978        -0.002737      0.001832      0.002499
      1.83032      7.57358     10.77593        -0.001701      0.001419      0.001202
      1.98571      7.62204     17.73158         0.002164      0.002241      0.005824
      2.88538      0.71371      2.92982         0.006588      0.000525      0.000305
      2.89852      0.71692      9.83662         0.011314      0.003068      0.003005
      2.80718      0.66892     16.71684        -0.002214     -0.003575     -0.006992
     -2.75653      6.15205      3.87978        -0.000235     -0.003283      0.002504
     -2.69798      6.07073     10.77594        -0.000396     -0.002189      0.001194
     -2.81768      6.18108     17.73159        -0.003024      0.000742      0.005828
      7.49138      2.14194      2.92981        -0.003728      0.005492      0.000278
      7.48204      2.15173      9.83661        -0.008298      0.008260      0.002988
      7.56924      2.09662     16.71685         0.004285     -0.000106     -0.006982
      0.82652      2.80916      3.87977         0.003002      0.001480      0.002575
      0.86767      2.90051     10.77594         0.002079      0.000765      0.001193
      0.83194      2.74169     17.73159         0.000855     -0.002998      0.005820
      3.95149      5.41676      2.92981        -0.002892     -0.005983      0.000287
      3.94768      5.40377      9.83661        -0.003007     -0.011324      0.002993
      3.95178      5.50688     16.71683        -0.002004      0.003707     -0.006996
     -0.85220      4.03412      1.67710         0.000059      0.003828      0.001420
     -0.84924      4.02922      8.57342        -0.001068      0.003490      0.001916
     -0.83760      4.01949     15.48663         0.000092      0.003912     -0.000174
      5.62461      4.24279      5.12474        -0.001614     -0.001736     -0.000608
      5.66309      4.18774     12.03308         0.003813     -0.002889      0.001285
      5.61826      4.24496     18.97245        -0.003510     -0.000252      0.000062
      1.70853      5.51732      1.67710        -0.003351     -0.001858      0.001421
      1.71129      5.52233      8.57342        -0.002482     -0.002668      0.001911
      1.71388      5.53730     15.48661        -0.003422     -0.001921     -0.000169
      3.06549      2.74967      5.12474         0.002386     -0.000552     -0.000603
      3.09392      2.81055     12.03309         0.000586      0.004729      0.001280
      3.06678      2.74307     18.97246         0.002024     -0.002933      0.000069
     -0.85632      6.99338      1.67710         0.003243     -0.001871      0.001426
     -0.86205      6.99327      8.57342         0.003553     -0.000822      0.001942
     -0.87630      6.98803     15.48663         0.003330     -0.002019     -0.000176
      5.63814      1.27996      5.12474        -0.000689      0.002262     -0.000604
      5.57119      1.27415     12.03308        -0.004399     -0.001870      0.001277
      5.64317      1.28436     18.97246         0.001537      0.003180      0.000068
      5.01864      1.03627      1.65238         0.005180     -0.000541     -0.002694
      5.02582      1.03193      8.53945         0.005041     -0.000923     -0.009154
      5.03037      1.01913     15.57570         0.004990     -0.002677      0.007385
     -0.24168      7.23930      5.10544        -0.005606      0.002287     -0.001976
     -0.30898      7.22652     12.03307        -0.004947     -0.001621      0.000034
     -0.25003      7.24968     18.86386        -0.005031      0.004415     -0.007127
      6.14540      3.82813      1.65239        -0.002124      0.004777     -0.002695
      6.14558      3.83651      8.53946        -0.001754      0.004847     -0.009160
      6.15436      3.84687     15.57570        -0.000183      0.005681      0.007394
     -1.37249      4.44345      5.10544         0.000813     -0.005988     -0.001983
     -1.32779      4.39155     12.03304         0.003871     -0.003460      0.000052
     -1.37732      4.43103     18.86384        -0.001295     -0.006569     -0.007118
      3.16420      3.40801      1.65239        -0.003082     -0.004228     -0.002696
      3.15686      3.40397      8.53945        -0.003319     -0.003951     -0.009157
      3.14347      3.40641     15.57571        -0.004786     -0.003001      0.007390
      1.61419      4.86207      5.10544         0.004790      0.003720     -0.001979
      1.63675      4.92675     12.03306         0.001080      0.005100      0.000041
      1.62736      4.86410     18.86384         0.006302      0.002161     -0.007121
      0.00001      0.00000      1.88936         0.000001     -0.000001      0.004475
     -4.77607      8.27241      8.90969        -0.000001      0.000001     -0.010364
      4.77607      8.27241     15.03782         0.000002      0.000004      0.009065
      0.00001      0.00000      5.35396        -0.000003     -0.000002     -0.003465
     -4.77607      8.27240     12.02096        -0.000006     -0.000002      0.011216
      0.00000      0.00001     19.32452        -0.000004     -0.000004      0.003062
      1.19849      2.08287      1.65957        -0.001860      0.000598     -0.000387
      1.19045      2.05398      8.62777        -0.000824      0.002008     -0.000612
      1.17898      2.02469     15.44148        -0.002151     -0.001244      0.001168
      3.57692      6.19640      5.13809         0.001802     -0.000477     -0.001739
      3.63562      6.35312     12.03324         0.003690     -0.002899      0.001273
      3.59347      6.22794     18.91992         0.002791      0.000130     -0.002129
      2.37303      8.26889      1.65957         0.000403     -0.001886     -0.000397
      7.17814      0.00397      8.62777        -0.001317     -0.001711     -0.000623
      7.20923      0.00867     15.44148         0.002170     -0.001225      0.001171
     -2.37861      8.27191      5.13810        -0.000493      0.001798     -0.001733
     -2.54369      8.24439     12.03324         0.000648      0.004647      0.001273
     -2.41420      8.27048     18.91992        -0.001528      0.002311     -0.002164
     -3.57150      6.19306      1.65957         0.001438      0.001296     -0.000390
      5.95965      6.21447      8.62777         0.002155     -0.000284     -0.000615
      5.94002      6.23904     15.44148        -0.000013      0.002499      0.001170
     -1.19830      2.07651      5.13809        -0.001312     -0.001318     -0.001745
     -1.09193      1.94730     12.03324        -0.004344     -0.001741      0.001270
     -1.17927      2.04642     18.91992        -0.001248     -0.002480     -0.002155
      0.00000      5.51494      6.88558        -0.000006     -0.000003      0.001275
     -0.00002      5.51492     13.74012         0.000013      0.000015      0.000362
      0.00000      5.51493     20.64939         0.000001      0.000013      0.002003
      4.77608      2.75747      6.85759         0.000007      0.000007     -0.002795
      4.77607      2.75748     13.74679        -0.000001     -0.000010     -0.001931
      4.77608      2.75747     20.66018        -0.000001      0.000010      0.000138
      4.77608      2.75747      3.41234         0.000008      0.000002     -0.001139
      4.77607      2.75747     10.33563        -0.000004      0.000004     -0.000332
      4.77607      2.75746     17.23239         0.000017      0.000003      0.000043
      0.00000      5.51494      3.38744        -0.000004     -0.000001      0.001320
     -0.00000      5.51494     10.31978        -0.000002     -0.000001      0.001402
      0.00000      5.51494     17.15077         0.000001      0.000001     -0.000390
      3.66723      0.24989      1.67141         0.005292     -0.002214     -0.000298
      3.67257      0.25168      8.57975         0.004538     -0.001560     -0.000576
      3.67307      0.24998     15.49092         0.004210     -0.002518     -0.000027
      1.11145      8.02217      5.12915        -0.004601      0.002048     -0.000755
      1.03261      8.01917     12.03410        -0.003350     -0.001698      0.001567
      1.10519      8.02428     18.94314        -0.003106      0.001811      0.001518
      7.50213      3.05096      1.67141        -0.000817      0.005494     -0.000327
      7.49791      3.05470      8.57975        -0.000895      0.004690     -0.000546
      7.49912      3.05597     15.49092         0.000132      0.004924      0.000011
     -2.72704      5.22387      5.12915         0.000530     -0.005018     -0.000752
     -2.68503      5.15709     12.03409         0.003150     -0.002072      0.001512
     -2.72576      5.21739     18.94313        -0.000059     -0.003598      0.001501
      3.15888      4.97156      1.67141        -0.004346     -0.003470     -0.000330
      3.15776      4.96603      8.57975        -0.003623     -0.003114     -0.000548
      3.15603      4.96646     15.49091        -0.004340     -0.002369      0.000003
      1.61561      3.29879      5.12915         0.003936      0.002948     -0.000832
      1.65241      3.36857     12.03410         0.000232      0.003755      0.001497
      1.62056      3.30313     18.94314         0.003095      0.001802      0.001509
      0.00000      0.00000      6.33308         0.000003     -0.000000     -0.007920
      4.77608      8.27240     14.03659        -0.000003      0.000005      0.000869
      0.00000      0.00001     20.30232        -0.000005      0.000000     -0.004091
     -4.77607      8.27241      2.86792        -0.000002      0.000003     -0.003131
      0.00001     -0.00000      9.90859        -0.000000     -0.000002     -0.006097
 -----------------------------------------------------------------------------------
    total drift:                                0.000038     -0.000058      0.004827


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.13407997 eV

  energy  without entropy=     -926.13407997  energy(sigma->0) =     -926.13407997
 
 d Force = 0.4743369E-03[ 0.399E-03, 0.550E-03]  d Energy = 0.4804087E-03-0.607E-05
 d Force = 0.8404267E+00[ 0.839E+00, 0.842E+00]  d Ewald  = 0.8404337E+00-0.701E-05


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


    POTLOK:  cpu time    0.04: real time    0.05


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


 stress matrix after NEB project (eV)
    -38.75554     -0.00139     -0.00011
     -0.00139    -38.75735     -0.00016
     -0.00011     -0.00016    -43.01762
  FORCES: max atom, RMS     0.012310    0.006067
  FORCE total and by dimension    0.069442    0.011841
  Stress total and by dimension   69.675239   43.017617
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.931E-04   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.9920
 eigenvalue spectrum of G is  8.7651  8.7651  1.3944  1.0434


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


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

 real space projection operators:
  total allocation   :      61208.09 KBytes
  max/ min on nodes  :       5726.44       4776.03

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.97: real time   12.03


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.83: real time    1.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.91: real time    1.92

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.7558116E-04  (-0.9947381E-02)
 number of electron     864.0000108 magnetization 
 augmentation part      122.8040007 magnetization 

 Broyden mixing:
  rms(total) = 0.54529E-02    rms(broyden)= 0.54079E-02
  rms(prec ) = 0.55829E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.17781270
  -Hartree energ DENC   =    -17294.23274492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49131168
  PAW double counting   =    101807.02692860  -101802.40856947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.06264701
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13415574 eV

  energy without entropy =     -926.13415574  energy(sigma->0) =     -926.13415574


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




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


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

 eigenvalue-minimisations  :  4172
 total energy-change (2. order) :-0.2239479E-03  (-0.2524588E-03)
 number of electron     864.0000108 magnetization 
 augmentation part      122.8040306 magnetization 

 Broyden mixing:
  rms(total) = 0.26815E-02    rms(broyden)= 0.26698E-02
  rms(prec ) = 0.28414E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8563
  0.8563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.17781270
  -Hartree energ DENC   =    -17294.22574215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49101300
  PAW double counting   =    101807.13535705  -101802.51745330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.06911966
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13437968 eV

  energy without entropy =     -926.13437968  energy(sigma->0) =     -926.13437968


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.92: real time    0.92
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.46

 eigenvalue-minimisations  :  5214
 total energy-change (2. order) : 0.2155642E-04  (-0.8268416E-05)
 number of electron     864.0000108 magnetization 
 augmentation part      122.8040557 magnetization 

 Broyden mixing:
  rms(total) = 0.18281E-02    rms(broyden)= 0.18269E-02
  rms(prec ) = 0.19521E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6467
  1.0439  2.2494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.17781270
  -Hartree energ DENC   =    -17294.22748808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49101351
  PAW double counting   =    101807.06236662  -101802.44502264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.06679292
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13435813 eV

  energy without entropy =     -926.13435813  energy(sigma->0) =     -926.13435813


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




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


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

 eigenvalue-minimisations  :  4244
 total energy-change (2. order) : 0.4749600E-05  (-0.8694897E-05)
 number of electron     864.0000108 magnetization 
 augmentation part      122.8041663 magnetization 

 Broyden mixing:
  rms(total) = 0.88581E-03    rms(broyden)= 0.88494E-03
  rms(prec ) = 0.94237E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2412
  2.1576  0.9710  0.5948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.17781270
  -Hartree energ DENC   =    -17294.23025451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49057249
  PAW double counting   =    101806.81661413  -101802.20057971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.06227116
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13435338 eV

  energy without entropy =     -926.13435338  energy(sigma->0) =     -926.13435338


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




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


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

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) : 0.2531451E-05  (-0.4056311E-06)
 number of electron     864.0000108 magnetization 
 augmentation part      122.8041655 magnetization 

 Broyden mixing:
  rms(total) = 0.55773E-03    rms(broyden)= 0.55769E-03
  rms(prec ) = 0.59268E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3652
  2.0936  1.1950  1.1950  0.9770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.17781270
  -Hartree energ DENC   =    -17294.23150210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49065570
  PAW double counting   =    101806.86485357  -101802.24880490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.06111850
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13435085 eV

  energy without entropy =     -926.13435085  energy(sigma->0) =     -926.13435085


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) : 0.1663284E-06  (-0.9798552E-06)
 number of electron     864.0000108 magnetization 
 augmentation part      122.8041655 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.17781270
  -Hartree energ DENC   =    -17294.23331132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49077958
  PAW double counting   =    101806.96483358  -101802.34873003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.05948786
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13435068 eV

  energy without entropy =     -926.13435068  energy(sigma->0) =     -926.13435068


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




 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 -71.7472       2 -71.5068       3 -71.3505       4 -71.6098       5 -71.2474
       6 -71.6778       7 -71.7472       8 -71.5068       9 -71.3505      10 -71.6098
      11 -71.2475      12 -71.6778      13 -71.7472      14 -71.5068      15 -71.3505
      16 -71.6098      17 -71.2474      18 -71.6779      19 -71.7072      20 -71.2516
      21 -71.6292      22 -71.7244      23 -71.3589      24 -71.4948      25 -71.7072
      26 -71.2516      27 -71.6292      28 -71.7244      29 -71.3589      30 -71.4948
      31 -71.7072      32 -71.2516      33 -71.6292      34 -71.7244      35 -71.3589
      36 -71.4948      37 -71.9639      38 -71.6736      39 -71.6870      40 -71.9054
      41 -71.4210      42 -71.9140      43 -71.9639      44 -71.6736      45 -71.6870
      46 -71.9054      47 -71.4210      48 -71.9139      49 -71.9640      50 -71.6736
      51 -71.6870      52 -71.9054      53 -71.4210      54 -71.9140      55 -71.9657
      56 -71.6531      57 -71.6494      58 -71.8923      59 -71.3534      60 -71.8837
      61 -71.9657      62 -71.6531      63 -71.6494      64 -71.8923      65 -71.3534
      66 -71.8836      67 -71.9657      68 -71.6531      69 -71.6494      70 -71.8923
      71 -71.3534      72 -71.8837      73 -71.4787      74 -70.7978      75 -70.6629
      76 -71.3893      77 -68.8113      78 -71.3041      79 -44.9040      80 -44.5619
      81 -44.5533      82 -44.8047      83 -43.9603      84 -44.8098      85 -44.9040
      86 -44.5619      87 -44.5533      88 -44.8047      89 -43.9603      90 -44.8098
      91 -44.9040      92 -44.5619      93 -44.5533      94 -44.8047      95 -43.9603
      96 -44.8098      97 -44.9951      98 -44.6380      99 -45.2052     100 -44.9111
     101 -44.7615     102 -45.0727     103 -45.1412     104 -44.7005     105 -44.9506
     106 -45.0889     107 -44.6398     108 -44.9537     109 -86.8068     110 -86.5050
     111 -86.5033     112 -86.7359     113 -86.2753     114 -86.7340     115 -86.8068
     116 -86.5050     117 -86.5033     118 -86.7359     119 -86.2753     120 -86.7340
     121 -86.8068     122 -86.5050     123 -86.5033     124 -86.7359     125 -86.2753
     126 -86.7340     127 -36.1083     128 -34.6529     129 -35.9943     130 -36.2035
     131 -34.8916
 
 
 
 E-fermi :   3.2484     XC(G=0): -10.0089     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3121      2.00000
      2     -36.2572      2.00000
      3     -36.2086      2.00000
      4     -36.1951      2.00000
      5     -36.1101      2.00000
      6     -36.0775      2.00000
      7     -36.0723      2.00000
      8     -36.0333      2.00000
      9     -36.0306      2.00000
     10     -36.0280      2.00000
     11     -36.0280      2.00000
     12     -35.9355      2.00000
     13     -35.9331      2.00000
     14     -35.9324      2.00000
     15     -35.9324      2.00000
     16     -35.9305      2.00000
     17     -35.9305      2.00000
     18     -35.8731      2.00000
     19     -35.8159      2.00000
     20     -35.7670      2.00000
     21     -35.7514      2.00000
     22     -35.6888      2.00000
     23     -35.6859      2.00000
     24     -35.6859      2.00000
     25     -35.6787      2.00000
     26     -35.6753      2.00000
     27     -35.6753      2.00000
     28     -35.1014      2.00000
     29     -35.0947      2.00000
     30     -35.0947      2.00000
     31     -18.5286      2.00000
     32     -18.4811      2.00000
     33     -18.4811      2.00000
     34     -18.4380      2.00000
     35     -18.3998      2.00000
     36     -18.3891      2.00000
     37     -18.3891      2.00000
     38     -18.3280      2.00000
     39     -18.3280      2.00000
     40     -18.2114      2.00000
     41     -18.2004      2.00000
     42     -18.1458      2.00000
     43     -18.1458      2.00000
     44     -18.1390      2.00000
     45     -18.1390      2.00000
     46     -18.0042      2.00000
     47     -17.9029      2.00000
     48     -17.9029      2.00000
     49     -17.7322      2.00000
     50     -17.5582      2.00000
     51     -17.5020      2.00000
     52     -17.4664      2.00000
     53     -17.4664      2.00000
     54     -17.4424      2.00000
     55     -17.4273      2.00000
     56     -17.4062      2.00000
     57     -17.4062      2.00000
     58     -17.3589      2.00000
     59     -17.3497      2.00000
     60     -17.3497      2.00000
     61     -17.3112      2.00000
     62     -17.2982      2.00000
     63     -17.2982      2.00000
     64     -17.2820      2.00000
     65     -17.2806      2.00000
     66     -17.2806      2.00000
     67     -17.2532      2.00000
     68     -17.2532      2.00000
     69     -17.2464      2.00000
     70     -17.2259      2.00000
     71     -17.2121      2.00000
     72     -17.1873      2.00000
     73     -17.1873      2.00000
     74     -17.1729      2.00000
     75     -17.1729      2.00000
     76     -17.1402      2.00000
     77     -17.1337      2.00000
     78     -17.1337      2.00000
     79     -17.1322      2.00000
     80     -17.1266      2.00000
     81     -17.1266      2.00000
     82     -17.1097      2.00000
     83     -17.0887      2.00000
     84     -17.0887      2.00000
     85     -17.0819      2.00000
     86     -17.0819      2.00000
     87     -17.0591      2.00000
     88     -17.0591      2.00000
     89     -17.0453      2.00000
     90     -17.0453      2.00000
     91     -17.0271      2.00000
     92     -17.0161      2.00000
     93     -17.0058      2.00000
     94     -16.9958      2.00000
     95     -16.9958      2.00000
     96     -16.9876      2.00000
     97     -16.9478      2.00000
     98     -16.9478      2.00000
     99     -16.9426      2.00000
    100     -16.9319      2.00000
    101     -16.9291      2.00000
    102     -16.9291      2.00000
    103     -16.8884      2.00000
    104     -16.8884      2.00000
    105     -16.8883      2.00000
    106     -16.8701      2.00000
    107     -16.8701      2.00000
    108     -16.8627      2.00000
    109     -16.8483      2.00000
    110     -16.8483      2.00000
    111     -16.8328      2.00000
    112     -16.8328      2.00000
    113     -16.8214      2.00000
    114     -16.8108      2.00000
    115     -16.8108      2.00000
    116     -16.8011      2.00000
    117     -16.8011      2.00000
    118     -16.7867      2.00000
    119     -16.7775      2.00000
    120     -16.7775      2.00000
    121     -16.7285      2.00000
    122     -16.6904      2.00000
    123     -16.6903      2.00000
    124     -16.6614      2.00000
    125     -16.6122      2.00000
    126     -16.6122      2.00000
    127     -16.6033      2.00000
    128     -16.5731      2.00000
    129     -16.5731      2.00000
    130     -16.3822      2.00000
    131     -16.2836      2.00000
    132     -16.2836      2.00000
    133     -16.2683      2.00000
    134     -16.2660      2.00000
    135     -16.2660      2.00000
    136     -16.2186      2.00000
    137     -16.0854      2.00000
    138     -16.0854      2.00000
    139     -15.7422      2.00000
    140     -15.6325      2.00000
    141     -15.6325      2.00000
    142     -15.5544      2.00000
    143     -15.5464      2.00000
    144     -15.5464      2.00000
    145     -15.5286      2.00000
    146     -15.5286      2.00000
    147     -15.5032      2.00000
    148     -15.4543      2.00000
    149     -15.4388      2.00000
    150     -15.4388      2.00000
    151     -15.4185      2.00000
    152     -15.4185      2.00000
    153     -15.4061      2.00000
    154     -15.3836      2.00000
    155     -15.3836      2.00000
    156     -15.3822      2.00000
    157     -15.3396      2.00000
    158     -15.3151      2.00000
    159     -15.3151      2.00000
    160     -15.3018      2.00000
    161     -15.3018      2.00000
    162     -15.2917      2.00000
    163     -15.2837      2.00000
    164     -15.2727      2.00000
    165     -15.2727      2.00000
    166     -15.2669      2.00000
    167     -15.2669      2.00000
    168     -15.2484      2.00000
    169     -15.2181      2.00000
    170     -15.2181      2.00000
    171     -15.2018      2.00000
    172     -15.1431      2.00000
    173     -15.1431      2.00000
    174     -15.1347      2.00000
    175     -15.1079      2.00000
    176     -15.1079      2.00000
    177     -15.0799      2.00000
    178     -15.0774      2.00000
    179     -15.0661      2.00000
    180     -15.0661      2.00000
    181     -15.0511      2.00000
    182     -15.0114      2.00000
    183     -15.0038      2.00000
    184     -15.0037      2.00000
    185     -14.9701      2.00000
    186     -14.9701      2.00000
    187     -14.9544      2.00000
    188     -14.9370      2.00000
    189     -14.8763      2.00000
    190     -14.8388      2.00000
    191     -14.8388      2.00000
    192     -14.8167      2.00000
    193     -14.8167      2.00000
    194     -14.8153      2.00000
    195     -14.7902      2.00000
    196     -14.3064      2.00000
    197     -14.1688      2.00000
    198     -10.9566      2.00000
    199      -5.4812      2.00000
    200      -5.2873      2.00000
    201      -5.1729      2.00000
    202      -5.1700      2.00000
    203      -5.1700      2.00000
    204      -5.0491      2.00000
    205      -5.0491      2.00000
    206      -5.0382      2.00000
    207      -5.0382      2.00000
    208      -5.0153      2.00000
    209      -4.9466      2.00000
    210      -4.8403      2.00000
    211      -4.8403      2.00000
    212      -4.8076      2.00000
    213      -4.8076      2.00000
    214      -4.6967      2.00000
    215      -4.5962      2.00000
    216      -4.5962      2.00000
    217      -3.2797      2.00000
    218      -3.2714      2.00000
    219      -3.2714      2.00000
    220      -3.2552      2.00000
    221      -3.1795      2.00000
    222      -3.1795      2.00000
    223      -3.1580      2.00000
    224      -3.1580      2.00000
    225      -3.1169      2.00000
    226      -3.1103      2.00000
    227      -2.9916      2.00000
    228      -2.9866      2.00000
    229      -2.9866      2.00000
    230      -2.9635      2.00000
    231      -2.9635      2.00000
    232      -2.9614      2.00000
    233      -2.9078      2.00000
    234      -2.8843      2.00000
    235      -2.8843      2.00000
    236      -2.8634      2.00000
    237      -2.8207      2.00000
    238      -2.8058      2.00000
    239      -2.8058      2.00000
    240      -2.8027      2.00000
    241      -2.7901      2.00000
    242      -2.7901      2.00000
    243      -2.7685      2.00000
    244      -2.6940      2.00000
    245      -2.6940      2.00000
    246      -2.6864      2.00000
    247      -2.6864      2.00000
    248      -2.6629      2.00000
    249      -2.6629      2.00000
    250      -2.6618      2.00000
    251      -2.6168      2.00000
    252      -2.6119      2.00000
    253      -2.6119      2.00000
    254      -2.6006      2.00000
    255      -2.5795      2.00000
    256      -2.5675      2.00000
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    258      -2.5317      2.00000
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    485       9.2935      0.00000
    486       9.3105      0.00000
    487       9.3241      0.00000
    488       9.3351      0.00000
    489       9.3442      0.00000
    490       9.3492      0.00000
    491       9.3853      0.00000
    492       9.3861      0.00000
    493       9.4061      0.00000
    494       9.4161      0.00000
    495       9.4405      0.00000
    496       9.4628      0.00000
    497       9.4743      0.00000
    498       9.4804      0.00000
    499       9.5017      0.00000
    500       9.5260      0.00000
    501       9.5397      0.00000
    502       9.5579      0.00000
    503       9.5688      0.00000
    504       9.5834      0.00000
    505       9.6014      0.00000
    506       9.6072      0.00000
    507       9.6227      0.00000
    508       9.6473      0.00000
    509       9.6807      0.00000
    510       9.6887      0.00000
    511       9.7075      0.00000
    512       9.7169      0.00000
    513       9.7243      0.00000
    514       9.7409      0.00000
    515       9.7623      0.00000
    516       9.7677      0.00000
    517       9.7733      0.00000
    518       9.8047      0.00000
    519       9.8166      0.00000
    520       9.8289      0.00000
    521       9.8495      0.00000
    522       9.8826      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
 12.414 -15.123   0.023  -0.067  -0.043  -0.029   0.084   0.053
-15.123  18.444  -0.029   0.085   0.054   0.037  -0.107  -0.068
  0.023  -0.029  -8.617   0.026   0.020  10.378  -0.035  -0.027
 -0.067   0.085   0.026  -8.695  -0.053  -0.035  10.482   0.070
 -0.043   0.054   0.020  -0.053  -8.646  -0.027   0.070  10.417
 -0.029   0.037  10.378  -0.035  -0.027 -12.353   0.047   0.036
  0.084  -0.107  -0.035  10.482   0.070   0.047 -12.492  -0.095
  0.053  -0.068  -0.027   0.070  10.417   0.036  -0.095 -12.405
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.085   0.254   0.163  -0.037   0.111   0.071
  0.521   0.138  -0.080   0.237   0.152  -0.020   0.061   0.039
 -0.085  -0.080   2.210  -0.038  -0.042   0.263  -0.037  -0.030
  0.254   0.237  -0.038   2.377   0.111  -0.037   0.379   0.079
  0.163   0.152  -0.042   0.111   2.259  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.037  -0.030   0.036  -0.011  -0.009
  0.111   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.071   0.039  -0.030   0.079   0.304  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.27: real time    1.28
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3154.02173  3154.02173  3154.02173
  Ewald  -16776.55711-16776.55065-15965.53743    -0.00873     0.00658     0.00514
  Hartree  5652.33976  5652.34679  5989.55120    -0.00572     0.00340     0.00170
  E(xc)   -4052.75341 -4052.75354 -4048.57771    -0.00014     0.00001     0.00000
  Local   -2127.53279 -2127.54987 -3202.60649     0.01184    -0.00982    -0.00680
  n-local -2180.62717 -2180.62707 -2191.75429     0.00249     0.00007     0.00022
  augment  1163.48560  1163.48782  1162.78706    -0.00018    -0.00001    -0.00000
  Kinetic 15128.84439 15128.84419 15059.10484    -0.00079    -0.00028    -0.00024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.77901   -38.78061   -43.01109    -0.00124    -0.00005     0.00002
  in kB     -37.92094   -37.92251   -42.05938    -0.00121    -0.00005     0.00002
  external pressure =      -39.30 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
 -----------------------------------------------------------------------------------------------
   0.925E+02 0.591E+01 0.110E+03   -.110E+03 0.338E+01 -.138E+03   0.173E+02 -.930E+01 0.273E+02   -.752E-03 -.153E-03 -.348E-03
   0.954E+02 0.244E+01 0.106E+03   -.113E+03 0.715E+01 -.132E+03   0.172E+02 -.959E+01 0.261E+02   -.736E-03 -.128E-03 0.151E-03
   0.736E+02 -.962E+00 0.969E+02   -.891E+02 0.116E+02 -.126E+03   0.156E+02 -.107E+02 0.290E+02   -.831E-03 -.174E-04 -.390E-03
   -.895E+02 -.391E+01 -.100E+03   0.106E+03 -.612E+01 0.129E+03   -.169E+02 0.100E+02 -.281E+02   0.837E-03 0.157E-03 0.530E-03
   -.798E+02 -.935E+00 -.112E+03   0.966E+02 -.893E+01 0.139E+03   -.167E+02 0.987E+01 -.267E+02   0.767E-03 0.384E-03 -.187E-03
   -.846E+02 0.257E+01 -.958E+02   0.999E+02 -.137E+02 0.123E+03   -.153E+02 0.111E+02 -.274E+02   0.738E-03 0.138E-03 -.577E-04
   -.514E+02 0.771E+02 0.110E+03   0.520E+02 -.968E+02 -.138E+03   -.624E+00 0.197E+02 0.273E+02   0.506E-03 -.575E-03 -.348E-03
   -.498E+02 0.814E+02 0.106E+03   0.501E+02 -.101E+03 -.132E+03   -.309E+00 0.197E+02 0.261E+02   0.480E-03 -.573E-03 0.150E-03
   -.359E+02 0.642E+02 0.969E+02   0.345E+02 -.830E+02 -.126E+03   0.144E+01 0.188E+02 0.290E+02   0.432E-03 -.714E-03 -.394E-03
   0.481E+02 -.755E+02 -.100E+03   -.479E+02 0.952E+02 0.129E+03   -.252E+00 -.196E+02 -.281E+02   -.554E-03 0.645E-03 0.529E-03
   0.407E+02 -.687E+02 -.112E+03   -.405E+02 0.881E+02 0.139E+03   -.190E+00 -.194E+02 -.267E+02   -.716E-03 0.471E-03 -.187E-03
   0.401E+02 -.746E+02 -.958E+02   -.381E+02 0.934E+02 0.123E+03   -.195E+01 -.188E+02 -.274E+02   -.487E-03 0.568E-03 -.562E-04
   -.411E+02 -.830E+02 0.110E+03   0.578E+02 0.934E+02 -.138E+03   -.167E+02 -.104E+02 0.273E+02   0.247E-03 0.727E-03 -.348E-03
   -.456E+02 -.838E+02 0.106E+03   0.625E+02 0.940E+02 -.132E+03   -.169E+02 -.101E+02 0.261E+02   0.257E-03 0.703E-03 0.150E-03
   -.376E+02 -.632E+02 0.969E+02   0.546E+02 0.714E+02 -.126E+03   -.170E+02 -.817E+01 0.290E+02   0.401E-03 0.731E-03 -.396E-03
   0.413E+02 0.794E+02 -.100E+03   -.585E+02 -.890E+02 0.129E+03   0.171E+02 0.960E+01 -.281E+02   -.283E-03 -.803E-03 0.531E-03
   0.391E+02 0.696E+02 -.112E+03   -.560E+02 -.792E+02 0.139E+03   0.169E+02 0.954E+01 -.267E+02   -.521E-04 -.856E-03 -.188E-03
   0.445E+02 0.720E+02 -.958E+02   -.618E+02 -.797E+02 0.123E+03   0.173E+02 0.771E+01 -.274E+02   -.252E-03 -.707E-03 -.559E-04
   -.943E+02 -.364E+01 0.107E+03   0.111E+03 -.587E+01 -.133E+03   -.171E+02 0.951E+01 0.267E+02   0.730E-03 0.152E-03 -.122E-03
   -.810E+02 -.345E+00 0.982E+02   0.977E+02 -.962E+01 -.125E+03   -.167E+02 0.997E+01 0.266E+02   0.977E-03 0.339E-03 -.385E-03
   -.105E+03 -.104E+02 0.105E+03   0.124E+03 0.193E+01 -.132E+03   -.186E+02 0.843E+01 0.274E+02   0.651E-03 0.108E-03 -.185E-03
   0.903E+02 0.233E+01 -.975E+02   -.107E+03 0.794E+01 0.125E+03   0.167E+02 -.103E+02 -.274E+02   -.796E-03 -.172E-03 0.147E-03
   0.768E+02 0.123E+01 -.108E+03   -.933E+02 0.888E+01 0.136E+03   0.164E+02 -.101E+02 -.287E+02   -.107E-02 -.126E-03 0.312E-03
   0.105E+03 0.558E+01 -.110E+03   -.123E+03 0.357E+01 0.136E+03   0.179E+02 -.915E+01 -.259E+02   -.636E-03 -.620E-04 0.293E-03
   0.503E+02 -.798E+02 0.107E+03   -.506E+02 0.994E+02 -.133E+03   0.336E+00 -.196E+02 0.267E+02   -.497E-03 0.554E-03 -.123E-03
   0.408E+02 -.700E+02 0.982E+02   -.405E+02 0.894E+02 -.125E+03   -.283E+00 -.195E+02 0.266E+02   -.782E-03 0.676E-03 -.385E-03
   0.617E+02 -.862E+02 0.105E+03   -.637E+02 0.106E+03 -.132E+03   0.200E+01 -.203E+02 0.274E+02   -.418E-03 0.509E-03 -.181E-03
   -.472E+02 0.770E+02 -.975E+02   0.466E+02 -.966E+02 0.125E+03   0.537E+00 0.196E+02 -.274E+02   0.547E-03 -.601E-03 0.146E-03
   -.395E+02 0.659E+02 -.108E+03   0.389E+02 -.852E+02 0.136E+03   0.527E+00 0.193E+02 -.287E+02   0.648E-03 -.864E-03 0.311E-03
   -.574E+02 0.883E+02 -.110E+03   0.585E+02 -.108E+03 0.136E+03   -.104E+01 0.201E+02 -.259E+02   0.370E-03 -.522E-03 0.292E-03
   0.440E+02 0.835E+02 0.107E+03   -.608E+02 -.935E+02 -.133E+03   0.168E+02 0.101E+02 0.267E+02   -.236E-03 -.709E-03 -.123E-03
   0.402E+02 0.703E+02 0.982E+02   -.572E+02 -.798E+02 -.125E+03   0.170E+02 0.948E+01 0.266E+02   -.195E-03 -.102E-02 -.385E-03
   0.438E+02 0.965E+02 0.105E+03   -.604E+02 -.108E+03 -.132E+03   0.166E+02 0.119E+02 0.274E+02   -.233E-03 -.618E-03 -.182E-03
   -.431E+02 -.793E+02 -.975E+02   0.604E+02 0.887E+02 0.125E+03   -.172E+02 -.934E+01 -.274E+02   0.253E-03 0.777E-03 0.149E-03
   -.374E+02 -.672E+02 -.108E+03   0.543E+02 0.763E+02 0.136E+03   -.170E+02 -.919E+01 -.287E+02   0.424E-03 0.992E-03 0.311E-03
   -.478E+02 -.939E+02 -.110E+03   0.646E+02 0.105E+03 0.136E+03   -.169E+02 -.109E+02 -.259E+02   0.264E-03 0.584E-03 0.290E-03
   -.638E+02 -.279E+02 0.686E+01   0.894E+02 0.476E+02 -.694E+01   -.257E+02 -.197E+02 0.784E-01   -.144E-03 -.483E-03 -.173E-03
   -.633E+02 -.253E+02 0.489E+01   0.891E+02 0.446E+02 -.461E+01   -.258E+02 -.193E+02 -.279E+00   -.136E-03 -.578E-03 0.143E-03
   -.645E+02 -.222E+02 -.120E+02   0.904E+02 0.411E+02 0.113E+02   -.258E+02 -.188E+02 0.681E+00   -.243E-03 -.599E-03 0.601E-04
   0.634E+02 0.259E+02 0.522E+01   -.890E+02 -.453E+02 -.513E+01   0.256E+02 0.195E+02 -.886E-01   0.160E-03 0.509E-03 0.207E-03
   0.640E+02 0.240E+02 -.692E+01   -.901E+02 -.431E+02 0.697E+01   0.261E+02 0.191E+02 -.493E-01   -.174E-03 0.277E-03 -.229E-03
   0.643E+02 0.232E+02 0.211E+01   -.899E+02 -.424E+02 -.166E+01   0.257E+02 0.191E+02 -.447E+00   0.194E-03 0.471E-03 -.448E-04
   0.560E+02 -.413E+02 0.686E+01   -.859E+02 0.537E+02 -.694E+01   0.299E+02 -.124E+02 0.785E-01   0.490E-03 0.119E-03 -.172E-03
   0.535E+02 -.422E+02 0.489E+01   -.832E+02 0.548E+02 -.461E+01   0.296E+02 -.127E+02 -.279E+00   0.569E-03 0.168E-03 0.142E-03
   0.515E+02 -.448E+02 -.120E+02   -.808E+02 0.577E+02 0.113E+02   0.292E+02 -.129E+02 0.682E+00   0.639E-03 0.887E-04 0.603E-04
   -.541E+02 0.420E+02 0.522E+01   0.838E+02 -.544E+02 -.513E+01   -.297E+02 0.124E+02 -.886E-01   -.520E-03 -.116E-03 0.207E-03
   -.527E+02 0.434E+02 -.692E+01   0.824E+02 -.565E+02 0.697E+01   -.296E+02 0.131E+02 -.494E-01   -.155E-03 -.288E-03 -.230E-03
   -.522E+02 0.440E+02 0.211E+01   0.816E+02 -.567E+02 -.166E+01   -.294E+02 0.127E+02 -.447E+00   -.503E-03 -.704E-04 -.461E-04
   0.774E+01 0.692E+02 0.686E+01   -.350E+01 -.101E+03 -.694E+01   -.423E+01 0.321E+02 0.786E-01   -.348E-03 0.365E-03 -.172E-03
   0.975E+01 0.675E+02 0.489E+01   -.591E+01 -.994E+02 -.461E+01   -.384E+01 0.320E+02 -.279E+00   -.430E-03 0.409E-03 0.141E-03
   0.130E+02 0.670E+02 -.120E+02   -.959E+01 -.988E+02 0.113E+02   -.341E+01 0.318E+02 0.681E+00   -.395E-03 0.508E-03 0.614E-04
   -.929E+01 -.678E+02 0.522E+01   0.522E+01 0.997E+02 -.513E+01   0.407E+01 -.319E+02 -.886E-01   0.363E-03 -.394E-03 0.207E-03
   -.112E+02 -.674E+02 -.692E+01   0.775E+01 0.996E+02 0.697E+01   0.348E+01 -.322E+02 -.493E-01   0.328E-03 0.143E-04 -.229E-03
   -.120E+02 -.673E+02 0.211E+01   0.827E+01 0.991E+02 -.166E+01   0.374E+01 -.318E+02 -.447E+00   0.312E-03 -.402E-03 -.462E-04
   -.848E+02 0.108E+02 0.713E+01   0.113E+03 0.421E+01 -.749E+01   -.282E+02 -.150E+02 0.354E+00   -.123E-03 -.279E-03 -.114E-03
   -.864E+02 0.115E+02 0.746E+01   0.115E+03 0.332E+01 -.803E+01   -.285E+02 -.148E+02 0.559E+00   -.105E-03 -.290E-03 0.335E-03
   -.891E+02 0.123E+02 -.187E+02   0.118E+03 0.213E+01 0.202E+02   -.288E+02 -.145E+02 -.150E+01   -.774E-04 -.154E-03 -.107E-03
   0.852E+02 -.980E+01 0.717E+01   -.113E+03 -.521E+01 -.749E+01   0.283E+02 0.150E+02 0.316E+00   0.913E-04 0.234E-03 0.205E-03
   0.966E+02 -.233E+02 -.607E+01   -.126E+03 0.873E+01 0.603E+01   0.297E+02 0.145E+02 0.430E-01   0.177E-03 0.496E-03 -.246E-03
   0.881E+02 -.109E+02 0.906E+01   -.117E+03 -.385E+01 -.109E+02   0.286E+02 0.148E+02 0.182E+01   0.185E-04 0.120E-03 0.845E-04
   0.330E+02 -.788E+02 0.713E+01   -.601E+02 0.957E+02 -.749E+01   0.271E+02 -.169E+02 0.354E+00   0.304E-03 0.328E-04 -.114E-03
   0.333E+02 -.806E+02 0.746E+01   -.604E+02 0.979E+02 -.803E+01   0.271E+02 -.173E+02 0.559E+00   0.305E-03 0.520E-04 0.335E-03
   0.339E+02 -.833E+02 -.187E+02   -.608E+02 0.101E+03 0.202E+02   0.270E+02 -.177E+02 -.150E+01   0.173E-03 0.791E-05 -.106E-03
   -.341E+02 0.787E+02 0.717E+01   0.612E+02 -.957E+02 -.749E+01   -.271E+02 0.170E+02 0.316E+00   -.252E-03 -.378E-04 0.204E-03
   -.281E+02 0.953E+02 -.607E+01   0.556E+02 -.114E+03 0.602E+01   -.275E+02 0.185E+02 0.436E-01   -.516E-03 -.985E-04 -.245E-03
   -.346E+02 0.817E+02 0.906E+01   0.616E+02 -.991E+02 -.109E+02   -.271E+02 0.173E+02 0.182E+01   -.115E-03 -.438E-04 0.841E-04
   0.518E+02 0.680E+02 0.713E+01   -.528E+02 -.100E+03 -.749E+01   0.108E+01 0.319E+02 0.354E+00   -.178E-03 0.248E-03 -.113E-03
   0.531E+02 0.691E+02 0.746E+01   -.546E+02 -.101E+03 -.803E+01   0.147E+01 0.321E+02 0.559E+00   -.198E-03 0.235E-03 0.336E-03
   0.552E+02 0.710E+02 -.187E+02   -.571E+02 -.103E+03 0.202E+02   0.188E+01 0.322E+02 -.150E+01   -.944E-04 0.146E-03 -.108E-03
   -.511E+02 -.689E+02 0.717E+01   0.522E+02 0.101E+03 -.749E+01   -.113E+01 -.320E+02 0.316E+00   0.156E-03 -.196E-03 0.204E-03
   -.684E+02 -.720E+02 -.607E+01   0.707E+02 0.105E+03 0.603E+01   -.228E+01 -.330E+02 0.433E-01   0.341E-03 -.401E-03 -.246E-03
   -.535E+02 -.708E+02 0.906E+01   0.550E+02 0.103E+03 -.109E+02   -.148E+01 -.321E+02 0.182E+01   0.939E-04 -.766E-04 0.835E-04
   -.152E-03 -.275E-03 0.319E+02   0.234E-03 0.297E-03 -.646E+02   -.834E-04 -.247E-04 0.327E+02   -.175E-05 -.643E-07 -.866E-04
   -.173E-03 -.363E-03 0.522E+02   0.147E-03 0.370E-03 -.812E+02   0.257E-04 -.731E-05 0.290E+02   -.864E-06 0.547E-09 0.322E-03
   -.356E-03 -.168E-02 -.712E+02   0.236E-03 0.169E-02 0.995E+02   0.123E-03 -.709E-05 -.283E+02   -.170E-05 -.461E-06 -.306E-03
   -.422E-04 0.466E-03 0.379E+02   0.145E-03 -.469E-03 -.707E+02   -.106E-03 0.405E-05 0.328E+02   -.736E-07 0.120E-06 0.262E-03
   -.850E-03 -.586E-03 -.393E+00   0.867E-03 0.560E-03 0.284E-01   -.280E-04 0.248E-04 0.375E+00   0.387E-05 0.233E-05 -.554E-03
   0.384E-03 0.349E-03 0.425E+02   -.266E-03 -.273E-03 -.751E+02   -.125E-03 -.833E-04 0.326E+02   -.988E-07 0.273E-06 0.574E-04
   0.106E+03 0.502E+02 0.138E+02   -.104E+03 -.508E+02 -.136E+02   -.196E+01 0.601E+00 -.133E+00   -.662E-03 -.119E-02 -.158E-03
   0.104E+03 0.433E+02 0.329E+02   -.102E+03 -.442E+02 -.318E+02   -.188E+01 0.940E+00 -.101E+01   -.774E-03 -.137E-02 0.661E-03
   0.107E+03 0.449E+02 -.553E+02   -.106E+03 -.462E+02 0.543E+02   -.181E+01 0.123E+01 0.106E+01   -.407E-03 -.105E-02 -.110E-03
   -.107E+03 -.491E+02 0.203E+02   0.105E+03 0.498E+02 -.198E+02   0.194E+01 -.729E+00 -.529E+00   0.639E-03 0.109E-02 0.379E-03
   -.869E+02 -.754E+01 -.107E+02   0.863E+02 0.105E+02 0.106E+02   0.549E+00 -.301E+01 0.880E-01   0.123E-02 0.134E-02 -.651E-03
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   -.298E-03 -.147E-03 -.363E+02   0.285E-03 0.142E-03 0.376E+02   0.834E-05 0.873E-05 -.125E+01   0.696E-06 -.161E-05 0.356E-03
   0.177E-02 -.337E-02 -.687E+02   -.174E-02 0.331E-02 0.680E+02   -.293E-04 0.562E-04 0.676E+00   0.381E-05 -.767E-06 -.989E-04
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   0.776E+01 0.398E+02 -.120E+02   -.887E+01 -.389E+02 0.114E+02   0.112E+01 -.872E+00 0.632E+00   -.879E-03 0.417E-03 -.629E-04
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   -.294E+02 0.279E+02 0.406E+01   0.282E+02 -.286E+02 -.418E+01   0.128E+01 0.626E+00 0.119E+00   -.616E-03 -.426E-03 -.843E-04
   0.163E-03 0.706E-04 -.750E+02   -.180E-03 -.741E-04 0.828E+02   0.203E-04 0.282E-05 -.785E+01   -.380E-07 0.317E-07 0.154E-03
   -.296E-03 -.649E-04 0.580E+02   0.311E-03 0.542E-04 -.652E+02   -.157E-04 0.150E-04 0.722E+01   -.301E-06 0.157E-07 -.241E-03
   0.147E-03 0.157E-03 -.711E+02   -.167E-03 -.170E-03 0.790E+02   0.170E-04 0.120E-04 -.791E+01   -.159E-06 0.799E-07 0.225E-04
   0.634E-04 0.659E-05 -.747E+02   -.817E-04 -.958E-05 0.826E+02   0.172E-04 0.385E-05 -.787E+01   -.131E-06 -.351E-07 -.101E-04
   -.688E-04 -.545E-04 -.636E+02   0.727E-04 0.523E-04 0.709E+02   -.501E-05 -.726E-07 -.731E+01   0.538E-09 0.184E-06 0.144E-03
 -----------------------------------------------------------------------------------------------
   0.130E-03 0.313E-04 -.744E+02   0.347E-12 -.118E-12 -.767E-12   -.141E-03 0.142E-04 0.744E+02   0.655E-05 -.216E-04 -.905E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84390      0.68231      0.42666         0.001820     -0.003460      0.001961
      2.84302      0.68711      7.33400        -0.003220     -0.005229      0.003919
      2.93904      0.73856     14.21856         0.009052      0.000593     -0.003202
      1.89685      7.56383      6.38363        -0.005449     -0.000436     -0.000144
      1.83134      7.57740     13.29253        -0.002065      0.000119      0.001076
      1.82656      7.52658     20.22821        -0.009818     -0.001951      0.003621
      7.53931      2.12173      0.42665         0.002099      0.003266      0.001915
      7.53560      2.11857      7.33400         0.006167     -0.000167      0.003934
      7.44301      2.17601     14.21856        -0.004974      0.007532     -0.003205
     -2.72280      6.13321      6.38363         0.003088     -0.004513     -0.000146
     -2.70178      6.06968     13.29254         0.000921     -0.001825      0.001105
     -2.65541      6.09096     20.22822         0.006569     -0.007532      0.003605
      3.94503      5.46836      0.42665        -0.003873      0.000177      0.001910
      3.94963      5.46674      7.33400        -0.002933      0.005416      0.003938
      3.94616      5.35783     14.21855        -0.004022     -0.008152     -0.003191
      0.82597      2.84778      6.38363         0.002348      0.004940     -0.000131
      0.87046      2.89774     13.29254         0.001121      0.001727      0.001105
      0.82885      2.92729     20.22822         0.003221      0.009460      0.003607
      1.92986      7.58377      3.87981        -0.001595      0.000907      0.001982
      1.83015      7.57363     10.77598        -0.000455      0.001533      0.001092
      1.98586      7.62215     17.73188         0.002739      0.002446      0.005386
      2.88589      0.71370      2.92990         0.004825      0.000877     -0.000482
      2.89931      0.71705      9.83683         0.009088      0.003613      0.002342
      2.80700      0.66874     16.71651        -0.002774     -0.003585     -0.005319
     -2.75657      6.15183      3.87981        -0.000002     -0.001835      0.001991
     -2.69794      6.07057     10.77599        -0.001118     -0.001165      0.001065
     -2.81784      6.18115     17.73189        -0.003498      0.001144      0.005380
      7.49114      2.14239      2.92990        -0.003160      0.003717     -0.000439
      7.48152      2.15235      9.83683        -0.007696      0.006067      0.002366
      7.56948      2.09656     16.71651         0.004521     -0.000592     -0.005331
      0.82674      2.80923      3.87981         0.001555      0.000910      0.001952
      0.86779      2.90063     10.77599         0.001552     -0.000376      0.001058
      0.83196      2.74152     17.73189         0.000748     -0.003596      0.005383
      3.95123      5.41632      2.92990        -0.001639     -0.004608     -0.000440
      3.94740      5.40301      9.83683        -0.001410     -0.009705      0.002367
      3.95172      5.50712     16.71650        -0.001728      0.004206     -0.005311
     -0.85223      4.03435      1.67719         0.000065      0.003557      0.001294
     -0.84931      4.02945      8.57355        -0.000648      0.003271      0.001682
     -0.83764      4.01976     15.48657         0.000576      0.003070      0.000558
      5.62455      4.24267      5.12465        -0.001743     -0.001439      0.000078
      5.66333      4.18752     12.03317         0.003393     -0.002229      0.001005
      5.61810      4.24491     18.97251        -0.003340      0.000600     -0.000394
      1.70835      5.51718      1.67719        -0.003113     -0.001718      0.001291
      1.71112      5.52215      8.57355        -0.002516     -0.002191      0.001677
      1.71366      5.53713     15.48655        -0.002957     -0.001074      0.000561
      3.06563      2.74967      5.12465         0.002068     -0.000774      0.000078
      3.09399      2.81086     12.03318         0.000237      0.004031      0.001000
      3.06690      2.74295     18.97252         0.001131     -0.003178     -0.000390
     -0.85611      6.99329      1.67719         0.003050     -0.001938      0.001302
     -0.86181      6.99321      8.57355         0.003168     -0.001077      0.001708
     -0.87604      6.98792     15.48656         0.002361     -0.002006      0.000550
      5.63806      1.28008      5.12465        -0.000359      0.002227      0.000083
      5.57089      1.27405     12.03317        -0.003617     -0.001831      0.001011
      5.64322      1.28453     18.97251         0.002194      0.002573     -0.000388
      5.01897      1.03615      1.65228         0.003834      0.000035     -0.003314
      5.02614      1.03181      8.53891         0.003121     -0.000449     -0.008638
      5.03072      1.01887     15.57616         0.002994     -0.001696      0.006671
     -0.24204      7.23954      5.10535        -0.003989      0.001422     -0.002348
     -0.30925      7.22647     12.03307        -0.002981     -0.001576      0.000131
     -0.25038      7.25006     18.86345        -0.003309      0.002978     -0.006738
      6.14535      3.82847      1.65229        -0.001938      0.003293     -0.003316
      6.14552      3.83686      8.53891        -0.001178      0.002926     -0.008639
      6.15441      3.84729     15.57616        -0.000005      0.003417      0.006642
     -1.37252      4.44302      5.10535         0.000766     -0.004170     -0.002353
     -1.32761      4.39134     12.03304         0.002868     -0.001793      0.000143
     -1.37748      4.43054     18.86343        -0.000938     -0.004347     -0.006728
      3.16393      3.40779      1.65228        -0.001886     -0.003328     -0.003318
      3.15658      3.40374      8.53891        -0.001944     -0.002487     -0.008636
      3.14308      3.40625     15.57617        -0.002925     -0.001721      0.006634
      1.61457      4.86226      5.10535         0.003219      0.002739     -0.002354
      1.63684      4.92701     12.03305         0.000133      0.003372      0.000133
      1.62786      4.86420     18.86343         0.004202      0.001396     -0.006730
      0.00001      0.00000      1.88946        -0.000003     -0.000003     -0.001666
     -4.77607      8.27241      8.90914        -0.000001      0.000000     -0.004901
      4.77607      8.27241     15.03824         0.000002      0.000006      0.001898
      0.00001      0.00000      5.35364        -0.000003      0.000001     -0.006475
     -4.77607      8.27240     12.02166        -0.000007      0.000001      0.010653
      0.00000      0.00001     19.32453        -0.000007     -0.000007     -0.001990
      1.19829      2.08287      1.65955        -0.000182      0.000740     -0.000074
      1.19029      2.05401      8.62779         0.001030      0.002869     -0.001506
      1.17875      2.02451     15.44149        -0.000239      0.000426      0.002009
      3.57712      6.19642      5.13802         0.000220     -0.000894     -0.001717
      3.63603      6.35310     12.03331         0.000347     -0.005084      0.001163
      3.59370      6.22800     18.91980         0.001459     -0.000830     -0.002442
      2.37312      8.26872      1.65955        -0.000553     -0.000532     -0.000072
      7.17819      0.00382      8.62779        -0.002990     -0.000546     -0.001508
      7.20950      0.00857     15.44148        -0.000235     -0.000408      0.002010
     -2.37873      8.27207      5.13803         0.000660      0.000641     -0.001714
     -2.54389      8.24476     12.03331         0.004221      0.002838      0.001161
     -2.41437      8.27064     18.91981        -0.000027      0.001681     -0.002440
     -3.57140      6.19323      1.65955         0.000737     -0.000214     -0.000068
      5.95976      6.21458      8.62779         0.001979     -0.002318     -0.001507
      5.93998      6.23932     15.44148         0.000477      0.000002      0.002006
     -1.19838      2.07633      5.13802        -0.000885      0.000252     -0.001713
     -1.09215      1.94695     12.03331        -0.004566      0.002247      0.001158
     -1.17933      2.04618     18.91980        -0.001444     -0.000864     -0.002437
      0.00000      5.51494      6.88576        -0.000004     -0.000001     -0.000489
     -0.00002      5.51493     13.74014         0.000010      0.000013      0.000174
      0.00000      5.51493     20.64959         0.000002      0.000006      0.000197
      4.77608      2.75747      6.85748        -0.000003      0.000009     -0.003147
      4.77607      2.75748     13.74648         0.000004     -0.000005      0.001242
      4.77608      2.75747     20.66016        -0.000011     -0.000001      0.000497
      4.77608      2.75747      3.41235        -0.000007     -0.000003     -0.002255
      4.77607      2.75747     10.33576        -0.000003      0.000002     -0.002680
      4.77607      2.75746     17.23232         0.000011      0.000000      0.000953
      0.00000      5.51494      3.38751         0.000002      0.000001      0.001713
     -0.00000      5.51494     10.31986        -0.000002      0.000002      0.001444
      0.00000      5.51494     17.15067        -0.000005      0.000005      0.000621
      3.66753      0.24981      1.67138         0.004842     -0.001553      0.001192
      3.67287      0.25162      8.57968         0.004113     -0.000621      0.001374
      3.67335      0.24985     15.49093         0.004428     -0.001709     -0.002096
      1.11118      8.02227      5.12910        -0.004367      0.001462      0.001284
      1.03236      8.01907     12.03418        -0.003748     -0.001087      0.000130
      1.10498      8.02439     18.94320        -0.003971      0.001914      0.000296
      7.50206      3.05126      1.67138        -0.001014      0.005114      0.001201
      7.49782      3.05499      8.57968        -0.001548      0.003906      0.001373
      7.49908      3.05628     15.49094        -0.000708      0.004770     -0.002155
     -2.72699      5.22358      5.12910         0.000900     -0.004507      0.001287
     -2.68482      5.15692     12.03418         0.002799     -0.002686      0.000155
     -2.72575      5.21716     18.94320         0.000355     -0.004392      0.000306
      3.15866      4.97134      1.67138        -0.003927     -0.003437      0.001220
      3.15755      4.96581      8.57968        -0.002598     -0.003304      0.001365
      3.15578      4.96627     15.49093        -0.003673     -0.003001     -0.002125
      1.61582      3.29898      5.12910         0.003548      0.003048      0.001325
      1.65245      3.36883     12.03418         0.000921      0.003775      0.000157
      1.62076      3.30326     18.94320         0.003663      0.002466      0.000297
      0.00000      0.00000      6.33268         0.000003     -0.000001     -0.003829
      4.77608      8.27240     14.03686        -0.000002      0.000004      0.005095
      0.00000      0.00001     20.30219        -0.000003     -0.000000      0.002487
     -4.77607      8.27241      2.86788        -0.000001      0.000001      0.003320
      0.00001     -0.00000      9.90806        -0.000001     -0.000002     -0.008424
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005      0.000024      0.005056


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.13435068 eV

  energy  without entropy=     -926.13435068  energy(sigma->0) =     -926.13435068
 
 d Force = 0.2696045E-03[ 0.237E-03, 0.302E-03]  d Energy = 0.2707099E-03-0.111E-05
 d Force = 0.3222935E+00[ 0.322E+00, 0.323E+00]  d Ewald  = 0.3222920E+00 0.155E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.77901     -0.00124      0.00002
     -0.00124    -38.78061     -0.00005
      0.00002     -0.00005    -43.01109
  FORCES: max atom, RMS     0.010653    0.005209
  FORCE total and by dimension    0.059621    0.010653
  Stress total and by dimension   69.697209   43.011089
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.686E-04   g(Stress)= 0.000E+00

 retain information from N=  5 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.5177
 eigenvalue spectrum of G is 25.6227 25.6227  3.7539  1.0463  1.5429


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


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

 real space projection operators:
  total allocation   :      61208.88 KBytes
  max/ min on nodes  :       5726.31       4776.09

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.62: real time   10.67


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


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

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1942569E-03  (-0.3016795E-01)
 number of electron     864.0000103 magnetization 
 augmentation part      122.8042626 magnetization 

 Broyden mixing:
  rms(total) = 0.92125E-02    rms(broyden)= 0.91286E-02
  rms(prec ) = 0.94279E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.30582934
  -Hartree energ DENC   =    -17294.15133923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.48849616
  PAW double counting   =    101806.93368028  -101802.31762827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.01091428
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13415659 eV

  energy without entropy =     -926.13415659  energy(sigma->0) =     -926.13415659


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




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


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6594509E-03  (-0.7390442E-03)
 number of electron     864.0000103 magnetization 
 augmentation part      122.8042194 magnetization 

 Broyden mixing:
  rms(total) = 0.46759E-02    rms(broyden)= 0.46555E-02
  rms(prec ) = 0.49429E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8353
  0.8353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.30582934
  -Hartree energ DENC   =    -17294.12872383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.48732840
  PAW double counting   =    101807.54459618  -101802.92963758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.03192794
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13481604 eV

  energy without entropy =     -926.13481604  energy(sigma->0) =     -926.13481604


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.92: real time    0.92
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.46

 eigenvalue-minimisations  :  5168
 total energy-change (2. order) : 0.5779979E-04  (-0.2433617E-04)
 number of electron     864.0000103 magnetization 
 augmentation part      122.8042079 magnetization 

 Broyden mixing:
  rms(total) = 0.32594E-02    rms(broyden)= 0.32574E-02
  rms(prec ) = 0.34699E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6897
  1.0333  2.3460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.30582934
  -Hartree energ DENC   =    -17294.13107315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.48725875
  PAW double counting   =    101807.35386069  -101802.73982667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.02852659
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13475824 eV

  energy without entropy =     -926.13475824  energy(sigma->0) =     -926.13475824


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4257
 total energy-change (2. order) : 0.1113936E-04  (-0.2921725E-04)
 number of electron     864.0000103 magnetization 
 augmentation part      122.8043715 magnetization 

 Broyden mixing:
  rms(total) = 0.17765E-02    rms(broyden)= 0.17750E-02
  rms(prec ) = 0.18916E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2423
  2.2192  0.9669  0.5409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.30582934
  -Hartree energ DENC   =    -17294.13485226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.48630111
  PAW double counting   =    101806.71942992  -101802.10736176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.02181286
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13474710 eV

  energy without entropy =     -926.13474710  energy(sigma->0) =     -926.13474710


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.93: real time    0.93
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.48

 eigenvalue-minimisations  :  5283
 total energy-change (2. order) : 0.9471725E-05  (-0.1239707E-05)
 number of electron     864.0000103 magnetization 
 augmentation part      122.8043553 magnetization 

 Broyden mixing:
  rms(total) = 0.11294E-02    rms(broyden)= 0.11294E-02
  rms(prec ) = 0.12021E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3681
  2.1726  1.1683  1.1683  0.9631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.30582934
  -Hartree energ DENC   =    -17294.13670807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.48651045
  PAW double counting   =    101806.82835786  -101802.21621215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.02023446
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13473763 eV

  energy without entropy =     -926.13473763  energy(sigma->0) =     -926.13473763


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




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


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

 eigenvalue-minimisations  :  4100
 total energy-change (2. order) : 0.1104170E-05  (-0.3695370E-05)
 number of electron     864.0000103 magnetization 
 augmentation part      122.8042413 magnetization 

 Broyden mixing:
  rms(total) = 0.41834E-03    rms(broyden)= 0.41717E-03
  rms(prec ) = 0.44847E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2928
  2.3267  1.0238  1.0238  1.0448  1.0448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.30582934
  -Hartree energ DENC   =    -17294.13849667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.48679460
  PAW double counting   =    101807.03244759  -101802.41998830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.01904247
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13473652 eV

  energy without entropy =     -926.13473652  energy(sigma->0) =     -926.13473652


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.59: real time    0.59
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.08: real time    1.09

 eigenvalue-minimisations  :  2810
 total energy-change (2. order) : 0.7560884E-06  (-0.2444631E-06)
 number of electron     864.0000103 magnetization 
 augmentation part      122.8042413 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.30582934
  -Hartree energ DENC   =    -17294.13751978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.48657234
  PAW double counting   =    101806.98021139  -101802.36784493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.01970353
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13473577 eV

  energy without entropy =     -926.13473577  energy(sigma->0) =     -926.13473577


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




 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 -71.7461       2 -71.5065       3 -71.3506       4 -71.6096       5 -71.2470
       6 -71.6770       7 -71.7461       8 -71.5065       9 -71.3506      10 -71.6096
      11 -71.2470      12 -71.6770      13 -71.7461      14 -71.5065      15 -71.3506
      16 -71.6096      17 -71.2470      18 -71.6770      19 -71.7067      20 -71.2519
      21 -71.6285      22 -71.7239      23 -71.3594      24 -71.4942      25 -71.7067
      26 -71.2519      27 -71.6285      28 -71.7239      29 -71.3594      30 -71.4941
      31 -71.7067      32 -71.2519      33 -71.6285      34 -71.7239      35 -71.3594
      36 -71.4941      37 -71.9632      38 -71.6735      39 -71.6865      40 -71.9055
      41 -71.4208      42 -71.9135      43 -71.9632      44 -71.6735      45 -71.6865
      46 -71.9055      47 -71.4208      48 -71.9136      49 -71.9632      50 -71.6735
      51 -71.6865      52 -71.9055      53 -71.4208      54 -71.9135      55 -71.9651
      56 -71.6534      57 -71.6493      58 -71.8922      59 -71.3534      60 -71.8832
      61 -71.9651      62 -71.6534      63 -71.6493      64 -71.8922      65 -71.3534
      66 -71.8832      67 -71.9651      68 -71.6534      69 -71.6493      70 -71.8922
      71 -71.3534      72 -71.8832      73 -71.4800      74 -70.8020      75 -70.6645
      76 -71.3913      77 -68.8127      78 -71.3060      79 -44.9043      80 -44.5634
      81 -44.5541      82 -44.8054      83 -43.9615      84 -44.8100      85 -44.9043
      86 -44.5634      87 -44.5541      88 -44.8054      89 -43.9615      90 -44.8100
      91 -44.9043      92 -44.5634      93 -44.5541      94 -44.8054      95 -43.9615
      96 -44.8100      97 -44.9954      98 -44.6361      99 -45.2053     100 -44.9097
     101 -44.7619     102 -45.0715     103 -45.1403     104 -44.7019     105 -44.9496
     106 -45.0875     107 -44.6384     108 -44.9523     109 -86.8060     110 -86.5051
     111 -86.5030     112 -86.7357     113 -86.2752     114 -86.7334     115 -86.8060
     116 -86.5051     117 -86.5030     118 -86.7357     119 -86.2753     120 -86.7334
     121 -86.8060     122 -86.5051     123 -86.5029     124 -86.7357     125 -86.2753
     126 -86.7334     127 -36.1101     128 -34.6540     129 -35.9956     130 -36.2038
     131 -34.8993
 
 
 
 E-fermi :   3.2426     XC(G=0): -10.0089     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3121      2.00000
      2     -36.2563      2.00000
      3     -36.2072      2.00000
      4     -36.1939      2.00000
      5     -36.1103      2.00000
      6     -36.0761      2.00000
      7     -36.0714      2.00000
      8     -36.0321      2.00000
      9     -36.0309      2.00000
     10     -36.0283      2.00000
     11     -36.0283      2.00000
     12     -35.9357      2.00000
     13     -35.9338      2.00000
     14     -35.9326      2.00000
     15     -35.9326      2.00000
     16     -35.9311      2.00000
     17     -35.9311      2.00000
     18     -35.8735      2.00000
     19     -35.8171      2.00000
     20     -35.7655      2.00000
     21     -35.7498      2.00000
     22     -35.6903      2.00000
     23     -35.6873      2.00000
     24     -35.6873      2.00000
     25     -35.6795      2.00000
     26     -35.6761      2.00000
     27     -35.6760      2.00000
     28     -35.1026      2.00000
     29     -35.0959      2.00000
     30     -35.0958      2.00000
     31     -18.5279      2.00000
     32     -18.4805      2.00000
     33     -18.4805      2.00000
     34     -18.4375      2.00000
     35     -18.3992      2.00000
     36     -18.3886      2.00000
     37     -18.3886      2.00000
     38     -18.3274      2.00000
     39     -18.3274      2.00000
     40     -18.2114      2.00000
     41     -18.2002      2.00000
     42     -18.1457      2.00000
     43     -18.1457      2.00000
     44     -18.1387      2.00000
     45     -18.1387      2.00000
     46     -18.0041      2.00000
     47     -17.9025      2.00000
     48     -17.9025      2.00000
     49     -17.7318      2.00000
     50     -17.5577      2.00000
     51     -17.5016      2.00000
     52     -17.4659      2.00000
     53     -17.4659      2.00000
     54     -17.4423      2.00000
     55     -17.4271      2.00000
     56     -17.4055      2.00000
     57     -17.4055      2.00000
     58     -17.3590      2.00000
     59     -17.3491      2.00000
     60     -17.3491      2.00000
     61     -17.3118      2.00000
     62     -17.2978      2.00000
     63     -17.2978      2.00000
     64     -17.2822      2.00000
     65     -17.2799      2.00000
     66     -17.2799      2.00000
     67     -17.2528      2.00000
     68     -17.2528      2.00000
     69     -17.2461      2.00000
     70     -17.2258      2.00000
     71     -17.2119      2.00000
     72     -17.1871      2.00000
     73     -17.1871      2.00000
     74     -17.1726      2.00000
     75     -17.1726      2.00000
     76     -17.1400      2.00000
     77     -17.1335      2.00000
     78     -17.1335      2.00000
     79     -17.1322      2.00000
     80     -17.1264      2.00000
     81     -17.1264      2.00000
     82     -17.1097      2.00000
     83     -17.0889      2.00000
     84     -17.0889      2.00000
     85     -17.0820      2.00000
     86     -17.0820      2.00000
     87     -17.0594      2.00000
     88     -17.0594      2.00000
     89     -17.0454      2.00000
     90     -17.0454      2.00000
     91     -17.0281      2.00000
     92     -17.0162      2.00000
     93     -17.0063      2.00000
     94     -16.9960      2.00000
     95     -16.9960      2.00000
     96     -16.9875      2.00000
     97     -16.9479      2.00000
     98     -16.9479      2.00000
     99     -16.9429      2.00000
    100     -16.9324      2.00000
    101     -16.9291      2.00000
    102     -16.9291      2.00000
    103     -16.8888      2.00000
    104     -16.8888      2.00000
    105     -16.8884      2.00000
    106     -16.8702      2.00000
    107     -16.8702      2.00000
    108     -16.8630      2.00000
    109     -16.8486      2.00000
    110     -16.8486      2.00000
    111     -16.8326      2.00000
    112     -16.8326      2.00000
    113     -16.8215      2.00000
    114     -16.8115      2.00000
    115     -16.8115      2.00000
    116     -16.8015      2.00000
    117     -16.8015      2.00000
    118     -16.7867      2.00000
    119     -16.7780      2.00000
    120     -16.7780      2.00000
    121     -16.7292      2.00000
    122     -16.6909      2.00000
    123     -16.6909      2.00000
    124     -16.6615      2.00000
    125     -16.6130      2.00000
    126     -16.6130      2.00000
    127     -16.6035      2.00000
    128     -16.5735      2.00000
    129     -16.5734      2.00000
    130     -16.3831      2.00000
    131     -16.2846      2.00000
    132     -16.2846      2.00000
    133     -16.2693      2.00000
    134     -16.2668      2.00000
    135     -16.2668      2.00000
    136     -16.2196      2.00000
    137     -16.0864      2.00000
    138     -16.0864      2.00000
    139     -15.7421      2.00000
    140     -15.6320      2.00000
    141     -15.6320      2.00000
    142     -15.5544      2.00000
    143     -15.5458      2.00000
    144     -15.5458      2.00000
    145     -15.5284      2.00000
    146     -15.5284      2.00000
    147     -15.5026      2.00000
    148     -15.4542      2.00000
    149     -15.4384      2.00000
    150     -15.4384      2.00000
    151     -15.4180      2.00000
    152     -15.4180      2.00000
    153     -15.4054      2.00000
    154     -15.3832      2.00000
    155     -15.3832      2.00000
    156     -15.3819      2.00000
    157     -15.3395      2.00000
    158     -15.3146      2.00000
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    160     -15.3015      2.00000
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    379       1.0617      2.00000
    380       1.0766      2.00000
    381       1.1009      2.00000
    382       1.1131      2.00000
    383       1.1320      2.00000
    384       1.1445      2.00000
    385       1.1524      2.00000
    386       1.1644      2.00000
    387       1.1981      2.00000
    388       1.2267      2.00000
    389       1.2528      2.00000
    390       1.2600      2.00000
    391       1.2788      2.00000
    392       1.2809      2.00000
    393       1.2912      2.00000
    394       1.3014      2.00000
    395       1.3160      2.00000
    396       1.3256      2.00000
    397       1.3299      2.00000
    398       1.3515      2.00000
    399       1.3616      2.00000
    400       1.3825      2.00000
    401       1.3973      2.00000
    402       1.4089      2.00000
    403       1.4160      2.00000
    404       1.4346      2.00000
    405       1.4507      2.00000
    406       1.4527      2.00000
    407       1.4633      2.00000
    408       1.4668      2.00000
    409       1.4902      2.00000
    410       1.5095      2.00000
    411       1.5179      2.00000
    412       1.5512      2.00000
    413       1.5667      2.00000
    414       1.5696      2.00000
    415       1.5891      2.00000
    416       1.6132      2.00000
    417       1.6159      2.00000
    418       1.6303      2.00000
    419       1.6500      2.00000
    420       1.7013      2.00000
    421       1.7176      2.00000
    422       1.7463      2.00000
    423       1.7524      2.00000
    424       1.8023      2.00000
    425       1.8182      2.00000
    426       1.8755      2.00000
    427       1.9014      2.00000
    428       1.9096      2.00000
    429       2.0236      2.00000
    430       2.8678      2.00000
    431       2.9271      2.00000
    432       2.9905      2.00000
    433       7.5548      0.00000
    434       8.0031      0.00000
    435       8.0407      0.00000
    436       8.1175      0.00000
    437       8.2658      0.00000
    438       8.3194      0.00000
    439       8.3252      0.00000
    440       8.3712      0.00000
    441       8.3906      0.00000
    442       8.4301      0.00000
    443       8.4529      0.00000
    444       8.5254      0.00000
    445       8.5382      0.00000
    446       8.5472      0.00000
    447       8.5722      0.00000
    448       8.6254      0.00000
    449       8.6410      0.00000
    450       8.6815      0.00000
    451       8.7305      0.00000
    452       8.7336      0.00000
    453       8.7629      0.00000
    454       8.7755      0.00000
    455       8.8149      0.00000
    456       8.8318      0.00000
    457       8.8537      0.00000
    458       8.8617      0.00000
    459       8.8887      0.00000
    460       8.9301      0.00000
    461       8.9479      0.00000
    462       8.9536      0.00000
    463       8.9609      0.00000
    464       8.9885      0.00000
    465       9.0163      0.00000
    466       9.0231      0.00000
    467       9.0550      0.00000
    468       9.0678      0.00000
    469       9.0890      0.00000
    470       9.1085      0.00000
    471       9.1298      0.00000
    472       9.1409      0.00000
    473       9.1576      0.00000
    474       9.1837      0.00000
    475       9.1861      0.00000
    476       9.2058      0.00000
    477       9.2208      0.00000
    478       9.2236      0.00000
    479       9.2308      0.00000
    480       9.2393      0.00000
    481       9.2534      0.00000
    482       9.2659      0.00000
    483       9.2690      0.00000
    484       9.2710      0.00000
    485       9.2935      0.00000
    486       9.3107      0.00000
    487       9.3241      0.00000
    488       9.3352      0.00000
    489       9.3441      0.00000
    490       9.3492      0.00000
    491       9.3852      0.00000
    492       9.3861      0.00000
    493       9.4063      0.00000
    494       9.4162      0.00000
    495       9.4403      0.00000
    496       9.4625      0.00000
    497       9.4741      0.00000
    498       9.4803      0.00000
    499       9.5013      0.00000
    500       9.5259      0.00000
    501       9.5397      0.00000
    502       9.5581      0.00000
    503       9.5690      0.00000
    504       9.5829      0.00000
    505       9.6011      0.00000
    506       9.6067      0.00000
    507       9.6224      0.00000
    508       9.6473      0.00000
    509       9.6806      0.00000
    510       9.6882      0.00000
    511       9.7072      0.00000
    512       9.7158      0.00000
    513       9.7224      0.00000
    514       9.7390      0.00000
    515       9.7607      0.00000
    516       9.7663      0.00000
    517       9.7705      0.00000
    518       9.8034      0.00000
    519       9.8132      0.00000
    520       9.8254      0.00000
    521       9.8458      0.00000
    522       9.8758      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
 12.414 -15.123   0.023  -0.067  -0.043  -0.029   0.084   0.053
-15.123  18.444  -0.029   0.085   0.054   0.037  -0.107  -0.068
  0.023  -0.029  -8.617   0.026   0.020  10.378  -0.035  -0.027
 -0.067   0.085   0.026  -8.694  -0.053  -0.035  10.482   0.070
 -0.043   0.054   0.020  -0.053  -8.646  -0.027   0.070  10.417
 -0.029   0.037  10.378  -0.035  -0.027 -12.352   0.047   0.036
  0.084  -0.107  -0.035  10.482   0.070   0.047 -12.492  -0.095
  0.053  -0.068  -0.027   0.070  10.417   0.036  -0.095 -12.405
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.085   0.254   0.163  -0.037   0.111   0.071
  0.521   0.138  -0.080   0.237   0.152  -0.020   0.061   0.039
 -0.085  -0.080   2.210  -0.038  -0.042   0.263  -0.037  -0.030
  0.254   0.237  -0.038   2.377   0.111  -0.037   0.379   0.079
  0.163   0.152  -0.042   0.111   2.259  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.037  -0.030   0.036  -0.011  -0.009
  0.111   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.071   0.039  -0.030   0.079   0.304  -0.009   0.024   0.048


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


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

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3154.02173  3154.02173  3154.02173
  Ewald  -16776.38072-16776.38256-15966.00988    -0.00870     0.00665     0.00507
  Hartree  5652.14494  5652.14795  5989.85361    -0.00521     0.00332     0.00180
  E(xc)   -4052.74838 -4052.74851 -4048.57710    -0.00014     0.00001     0.00000
  Local   -2127.50001 -2127.50518 -3202.46872     0.01125    -0.00976    -0.00684
  n-local -2180.60885 -2180.60888 -2191.76170     0.00255     0.00002     0.00013
  augment  1163.49180  1163.49403  1162.78940    -0.00020    -0.00001     0.00000
  Kinetic 15128.78221 15128.78235 15059.14772    -0.00070    -0.00032    -0.00020
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.79728   -38.79907   -43.00494    -0.00115    -0.00010    -0.00003
  in kB     -37.93881   -37.94056   -42.05337    -0.00112    -0.00010    -0.00003
  external pressure =      -39.31 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
 -----------------------------------------------------------------------------------------------
   0.926E+02 0.594E+01 0.110E+03   -.110E+03 0.335E+01 -.138E+03   0.174E+02 -.929E+01 0.273E+02   -.356E-03 -.499E-03 -.270E-03
   0.956E+02 0.249E+01 0.105E+03   -.113E+03 0.708E+01 -.132E+03   0.173E+02 -.957E+01 0.261E+02   -.883E-03 -.593E-03 0.474E-03
   0.736E+02 -.106E+01 0.968E+02   -.892E+02 0.117E+02 -.126E+03   0.156E+02 -.107E+02 0.290E+02   0.329E-03 -.159E-03 -.611E-03
   -.896E+02 -.388E+01 -.100E+03   0.106E+03 -.616E+01 0.129E+03   -.169E+02 0.100E+02 -.281E+02   -.215E-04 0.180E-03 0.596E-03
   -.800E+02 -.994E+00 -.112E+03   0.967E+02 -.887E+01 0.139E+03   -.167E+02 0.986E+01 -.267E+02   0.335E-03 0.291E-03 -.885E-04
   -.847E+02 0.264E+01 -.958E+02   0.100E+03 -.137E+02 0.123E+03   -.153E+02 0.111E+02 -.274E+02   -.430E-03 0.836E-04 0.317E-03
   -.514E+02 0.772E+02 0.110E+03   0.521E+02 -.969E+02 -.138E+03   -.634E+00 0.197E+02 0.273E+02   0.612E-03 -.581E-04 -.272E-03
   -.499E+02 0.815E+02 0.105E+03   0.503E+02 -.101E+03 -.132E+03   -.334E+00 0.197E+02 0.261E+02   0.957E-03 -.466E-03 0.474E-03
   -.359E+02 0.643E+02 0.968E+02   0.344E+02 -.831E+02 -.126E+03   0.145E+01 0.188E+02 0.290E+02   -.193E-04 0.365E-03 -.614E-03
   0.482E+02 -.756E+02 -.100E+03   -.479E+02 0.953E+02 0.129E+03   -.264E+00 -.196E+02 -.281E+02   -.146E-03 -.112E-03 0.594E-03
   0.409E+02 -.688E+02 -.112E+03   -.407E+02 0.882E+02 0.139E+03   -.186E+00 -.194E+02 -.267E+02   -.424E-03 0.147E-03 -.851E-04
   0.401E+02 -.747E+02 -.958E+02   -.381E+02 0.934E+02 0.123E+03   -.197E+01 -.188E+02 -.274E+02   0.140E-03 -.414E-03 0.315E-03
   -.412E+02 -.832E+02 0.110E+03   0.579E+02 0.936E+02 -.138E+03   -.167E+02 -.104E+02 0.273E+02   -.254E-03 0.558E-03 -.271E-03
   -.456E+02 -.840E+02 0.105E+03   0.625E+02 0.942E+02 -.132E+03   -.169E+02 -.102E+02 0.261E+02   -.744E-04 0.106E-02 0.473E-03
   -.377E+02 -.632E+02 0.968E+02   0.547E+02 0.714E+02 -.126E+03   -.170E+02 -.815E+01 0.290E+02   -.305E-03 -.207E-03 -.615E-03
   0.414E+02 0.795E+02 -.100E+03   -.586E+02 -.891E+02 0.129E+03   0.171E+02 0.959E+01 -.281E+02   0.170E-03 -.719E-04 0.599E-03
   0.391E+02 0.698E+02 -.112E+03   -.560E+02 -.793E+02 0.139E+03   0.169E+02 0.954E+01 -.267E+02   0.873E-04 -.440E-03 -.868E-04
   0.446E+02 0.720E+02 -.958E+02   -.619E+02 -.797E+02 0.123E+03   0.173E+02 0.768E+01 -.274E+02   0.289E-03 0.328E-03 0.317E-03
   -.944E+02 -.365E+01 0.107E+03   0.112E+03 -.586E+01 -.133E+03   -.171E+02 0.951E+01 0.267E+02   0.446E-03 0.300E-03 0.825E-04
   -.812E+02 -.407E+00 0.982E+02   0.979E+02 -.956E+01 -.125E+03   -.167E+02 0.996E+01 0.265E+02   0.531E-03 0.425E-03 -.412E-03
   -.106E+03 -.104E+02 0.105E+03   0.124E+03 0.193E+01 -.132E+03   -.186E+02 0.843E+01 0.274E+02   0.810E-03 0.314E-03 0.438E-03
   0.904E+02 0.231E+01 -.975E+02   -.107E+03 0.796E+01 0.125E+03   0.167E+02 -.103E+02 -.274E+02   -.459E-04 -.145E-03 0.205E-03
   0.770E+02 0.121E+01 -.108E+03   -.934E+02 0.891E+01 0.136E+03   0.164E+02 -.101E+02 -.287E+02   0.288E-03 0.175E-03 0.284E-03
   0.105E+03 0.558E+01 -.110E+03   -.123E+03 0.356E+01 0.136E+03   0.179E+02 -.914E+01 -.258E+02   -.828E-03 -.356E-03 -.290E-04
   0.504E+02 -.799E+02 0.107E+03   -.507E+02 0.995E+02 -.133E+03   0.339E+00 -.196E+02 0.267E+02   -.486E-03 0.236E-03 0.838E-04
   0.410E+02 -.701E+02 0.982E+02   -.407E+02 0.896E+02 -.125E+03   -.275E+00 -.195E+02 0.265E+02   -.635E-03 0.248E-03 -.414E-03
   0.617E+02 -.862E+02 0.105E+03   -.637E+02 0.107E+03 -.132E+03   0.201E+01 -.203E+02 0.274E+02   -.676E-03 0.544E-03 0.438E-03
   -.472E+02 0.771E+02 -.975E+02   0.466E+02 -.967E+02 0.125E+03   0.548E+00 0.196E+02 -.274E+02   0.150E-03 0.355E-04 0.207E-03
   -.395E+02 0.661E+02 -.108E+03   0.390E+02 -.853E+02 0.136E+03   0.548E+00 0.193E+02 -.287E+02   -.292E-03 0.164E-03 0.284E-03
   -.575E+02 0.884E+02 -.110E+03   0.585E+02 -.108E+03 0.136E+03   -.105E+01 0.201E+02 -.258E+02   0.727E-03 -.538E-03 -.278E-04
   0.440E+02 0.836E+02 0.107E+03   -.608E+02 -.937E+02 -.133E+03   0.168E+02 0.101E+02 0.267E+02   0.376E-04 -.538E-03 0.812E-04
   0.403E+02 0.706E+02 0.982E+02   -.572E+02 -.800E+02 -.125E+03   0.170E+02 0.949E+01 0.265E+02   0.105E-03 -.675E-03 -.414E-03
   0.438E+02 0.966E+02 0.105E+03   -.604E+02 -.108E+03 -.132E+03   0.166E+02 0.119E+02 0.274E+02   -.132E-03 -.859E-03 0.435E-03
   -.432E+02 -.794E+02 -.975E+02   0.604E+02 0.888E+02 0.125E+03   -.172E+02 -.933E+01 -.274E+02   -.104E-03 0.112E-03 0.210E-03
   -.375E+02 -.673E+02 -.108E+03   0.544E+02 0.764E+02 0.136E+03   -.170E+02 -.917E+01 -.287E+02   0.501E-05 -.337E-03 0.285E-03
   -.478E+02 -.939E+02 -.110E+03   0.647E+02 0.105E+03 0.136E+03   -.169E+02 -.110E+02 -.258E+02   0.103E-03 0.894E-03 -.296E-04
   -.637E+02 -.277E+02 0.685E+01   0.894E+02 0.475E+02 -.692E+01   -.257E+02 -.197E+02 0.766E-01   -.117E-03 -.769E-04 -.102E-03
   -.633E+02 -.252E+02 0.485E+01   0.890E+02 0.445E+02 -.456E+01   -.258E+02 -.193E+02 -.283E+00   -.211E-03 -.154E-03 0.151E-03
   -.645E+02 -.221E+02 -.120E+02   0.903E+02 0.410E+02 0.113E+02   -.258E+02 -.188E+02 0.680E+00   -.211E-03 -.137E-03 0.163E-03
   0.634E+02 0.257E+02 0.518E+01   -.890E+02 -.452E+02 -.510E+01   0.256E+02 0.195E+02 -.822E-01   -.249E-04 0.252E-03 0.207E-03
   0.640E+02 0.239E+02 -.685E+01   -.901E+02 -.430E+02 0.690E+01   0.261E+02 0.191E+02 -.504E-01   0.196E-03 -.834E-04 -.176E-03
   0.643E+02 0.231E+02 0.211E+01   -.899E+02 -.423E+02 -.166E+01   0.257E+02 0.191E+02 -.445E+00   -.132E-03 0.387E-03 0.892E-05
   0.559E+02 -.413E+02 0.685E+01   -.858E+02 0.537E+02 -.693E+01   0.299E+02 -.124E+02 0.767E-01   0.125E-03 -.624E-04 -.102E-03
   0.534E+02 -.422E+02 0.485E+01   -.830E+02 0.549E+02 -.456E+01   0.296E+02 -.127E+02 -.283E+00   0.239E-03 -.109E-03 0.150E-03
   0.514E+02 -.448E+02 -.120E+02   -.807E+02 0.577E+02 0.113E+02   0.292E+02 -.130E+02 0.680E+00   0.223E-03 -.120E-03 0.163E-03
   -.540E+02 0.420E+02 0.518E+01   0.836E+02 -.545E+02 -.510E+01   -.297E+02 0.124E+02 -.823E-01   -.208E-03 -.147E-03 0.207E-03
   -.527E+02 0.434E+02 -.685E+01   0.823E+02 -.565E+02 0.690E+01   -.296E+02 0.131E+02 -.505E-01   -.282E-04 0.212E-03 -.177E-03
   -.522E+02 0.441E+02 0.211E+01   0.816E+02 -.568E+02 -.166E+01   -.294E+02 0.127E+02 -.446E+00   -.270E-03 -.309E-03 0.859E-05
   0.784E+01 0.691E+02 0.685E+01   -.361E+01 -.101E+03 -.693E+01   -.422E+01 0.321E+02 0.768E-01   -.109E-04 0.136E-03 -.102E-03
   0.986E+01 0.674E+02 0.485E+01   -.602E+01 -.993E+02 -.456E+01   -.384E+01 0.320E+02 -.283E+00   -.277E-04 0.263E-03 0.151E-03
   0.131E+02 0.669E+02 -.120E+02   -.968E+01 -.987E+02 0.113E+02   -.340E+01 0.318E+02 0.680E+00   -.131E-04 0.254E-03 0.163E-03
   -.940E+01 -.678E+02 0.518E+01   0.534E+01 0.997E+02 -.510E+01   0.406E+01 -.319E+02 -.822E-01   0.231E-03 -.106E-03 0.207E-03
   -.113E+02 -.673E+02 -.685E+01   0.780E+01 0.995E+02 0.690E+01   0.348E+01 -.322E+02 -.504E-01   -.170E-03 -.131E-03 -.177E-03
   -.121E+02 -.672E+02 0.211E+01   0.837E+01 0.990E+02 -.166E+01   0.372E+01 -.318E+02 -.445E+00   0.401E-03 -.786E-04 0.832E-05
   -.848E+02 0.107E+02 0.716E+01   0.113E+03 0.428E+01 -.753E+01   -.282E+02 -.150E+02 0.363E+00   0.337E-03 -.403E-03 -.377E-03
   -.864E+02 0.114E+02 0.749E+01   0.115E+03 0.341E+01 -.808E+01   -.285E+02 -.148E+02 0.585E+00   0.352E-03 -.460E-03 -.605E-03
   -.891E+02 0.122E+02 -.187E+02   0.118E+03 0.225E+01 0.202E+02   -.288E+02 -.145E+02 -.152E+01   0.317E-03 -.545E-03 0.721E-03
   0.852E+02 -.972E+01 0.713E+01   -.113E+03 -.529E+01 -.745E+01   0.283E+02 0.150E+02 0.322E+00   -.394E-03 0.553E-03 0.677E-04
   0.966E+02 -.233E+02 -.600E+01   -.126E+03 0.873E+01 0.596E+01   0.297E+02 0.145E+02 0.435E-01   -.270E-03 0.422E-03 -.299E-03
   0.881E+02 -.108E+02 0.908E+01   -.117E+03 -.397E+01 -.109E+02   0.286E+02 0.148E+02 0.184E+01   -.403E-03 0.706E-03 -.519E-03
   0.331E+02 -.788E+02 0.716E+01   -.602E+02 0.957E+02 -.753E+01   0.271E+02 -.169E+02 0.362E+00   0.180E-03 0.495E-03 -.376E-03
   0.334E+02 -.805E+02 0.749E+01   -.604E+02 0.978E+02 -.808E+01   0.271E+02 -.173E+02 0.585E+00   0.221E-03 0.535E-03 -.607E-03
   0.340E+02 -.833E+02 -.187E+02   -.609E+02 0.101E+03 0.202E+02   0.270E+02 -.177E+02 -.152E+01   0.311E-03 0.549E-03 0.722E-03
   -.342E+02 0.786E+02 0.713E+01   0.613E+02 -.956E+02 -.745E+01   -.271E+02 0.170E+02 0.322E+00   -.283E-03 -.616E-03 0.661E-04
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 -----------------------------------------------------------------------------------------------
   0.418E-03 0.529E-03 -.744E+02   -.625E-12 -.152E-12 -.526E-12   -.444E-03 -.499E-03 0.744E+02   0.205E-05 -.250E-04 -.188E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84421      0.68181      0.42675         0.000884     -0.002717      0.001446
      2.84266      0.68645      7.33441        -0.003286     -0.004442      0.003007
      2.94027      0.73847     14.21812         0.007863      0.001879     -0.003140
      1.89598      7.56381      6.38375        -0.003113     -0.000853      0.000839
      1.83100      7.57736     13.29264        -0.002753      0.000116      0.000727
      1.82523      7.52645     20.22870        -0.008718     -0.002193      0.002517
      7.53958      2.12225      0.42675         0.001921      0.002142      0.001472
      7.53635      2.11859      7.33441         0.005506     -0.000618      0.003028
      7.44248      2.17712     14.21812        -0.005501      0.005947     -0.003066
     -2.72235      6.13247      6.38375         0.002284     -0.002257      0.000859
     -2.70158      6.06940     13.29265         0.001231     -0.002474      0.000617
     -2.65463      6.08986     20.22870         0.006239     -0.006435      0.002528
      3.94444      5.46834      0.42675        -0.002827      0.000573      0.001496
      3.94923      5.46738      7.33441        -0.002207      0.005073      0.003021
      3.94547      5.35682     14.21812        -0.002303     -0.007744     -0.003144
      0.82639      2.84854      6.38374         0.000837      0.003132      0.000829
      0.87060      2.89806     13.29265         0.001533      0.002324      0.000609
      0.82941      2.92851     20.22871         0.002466      0.008627      0.002513
      1.92958      7.58398      3.87996        -0.001421      0.000587      0.001597
      1.82995      7.57376     10.77610        -0.000464      0.001231      0.000628
      1.98616      7.62239     17.73250         0.003244      0.002679      0.003472
      2.88670      0.71375      2.92996         0.003342      0.001079      0.000578
      2.90066      0.71740      9.83718         0.007093      0.004100      0.002517
      2.80667      0.66836     16.71585        -0.002457     -0.003784     -0.003919
     -2.75662      6.15149      3.87996         0.000186     -0.001513      0.001599
     -2.69796      6.07032     10.77611        -0.000849     -0.001040      0.000648
     -2.81821      6.18129     17.73250        -0.003948      0.001473      0.003461
      7.49070      2.14307      2.92996        -0.002600      0.002390      0.000534
      7.48055      2.15334      9.83718        -0.007077      0.004098      0.002499
      7.56999      2.09646     16.71586         0.004536     -0.000159     -0.004064
      0.82705      2.80936      3.87995         0.001222      0.000925      0.001590
      0.86801      2.90074     10.77611         0.001323     -0.000203      0.000655
      0.83202      2.74113     17.73250         0.000712     -0.004146      0.003475
      3.95086      5.41560      2.92996        -0.000765     -0.003456      0.000550
      3.94703      5.40168      9.83718        -0.000009     -0.008181      0.002497
      3.95155      5.50760     16.71585        -0.002069      0.004024     -0.003941
     -0.85225      4.03479      1.67736        -0.000716      0.003591      0.001958
     -0.84943      4.02988      8.57379        -0.000915      0.003010      0.002159
     -0.83764      4.02022     15.48654         0.000671      0.002383      0.000283
      5.62438      4.24246      5.12457        -0.001043     -0.001524      0.001061
      5.66378      4.18717     12.03332         0.001781     -0.003324      0.000140
      5.61773      4.24490     18.97254        -0.003004      0.000307     -0.000303
      1.70798      5.51694      1.67736        -0.002741     -0.002419      0.001963
      1.71081      5.52184      8.57379        -0.002130     -0.002301      0.002152
      1.71326      5.53689     15.48652        -0.002278     -0.000673      0.000293
      3.06590      2.74963      5.12457         0.001860     -0.000149      0.001058
      3.09407      2.81142     12.03333         0.001974      0.003194      0.000132
      3.06709      2.74264     18.97255         0.001232     -0.002745     -0.000300
     -0.85572      6.99309      1.67736         0.003437     -0.001094      0.001968
     -0.86138      6.99310      8.57379         0.003064     -0.000713      0.002165
     -0.87565      6.98770     15.48653         0.001688     -0.001667      0.000289
      5.63797      1.28033      5.12457        -0.000789      0.001658      0.001064
      5.57036      1.27384     12.03332        -0.003772      0.000136      0.000147
      5.64339      1.28485     18.97255         0.001765      0.002461     -0.000296
      5.01952      1.03602      1.65199         0.002029      0.000247     -0.002785
      5.02667      1.03166      8.53786         0.001573      0.000564     -0.006782
      5.03125      1.01850     15.57701         0.001716     -0.000145      0.004933
     -0.24265      7.23987      5.10512        -0.002236      0.000617     -0.001967
     -0.30971      7.22632     12.03307        -0.000521     -0.002195     -0.000244
     -0.25092      7.25063     18.86265        -0.001876      0.001384     -0.005788
      6.14518      3.82902      1.65199        -0.001239      0.001641     -0.002788
      6.14539      3.83739      8.53786        -0.001290      0.001092     -0.006778
      6.15446      3.84794     15.57702        -0.000730      0.001611      0.004934
     -1.37250      4.44233      5.10512         0.000567     -0.002233     -0.001967
     -1.32726      4.39101     12.03305         0.002135      0.000679     -0.000231
     -1.37770      4.42979     18.86263        -0.000252     -0.002311     -0.005777
      3.16354      3.40737      1.65199        -0.000804     -0.001907     -0.002785
      3.15619      3.40336      8.53785        -0.000296     -0.001665     -0.006780
      3.14250      3.40597     15.57702        -0.000987     -0.001459      0.004946
      1.61516      4.86262      5.10512         0.001651      0.001610     -0.001968
      1.63695      4.92747     12.03306        -0.001643      0.001507     -0.000238
      1.62862      4.86439     18.86263         0.002120      0.000894     -0.005776
      0.00001      0.00000      1.88949         0.000001     -0.000004      0.002728
     -4.77607      8.27241      8.90828         0.000003     -0.000001     -0.003990
      4.77607      8.27241     15.03881         0.000006      0.000003      0.000466
      0.00001      0.00000      5.35296         0.000001     -0.000000     -0.004047
     -4.77607      8.27240     12.02298        -0.000002      0.000003      0.009071
      0.00000      0.00001     19.32444        -0.000004     -0.000005      0.002840
      1.19806      2.08292      1.65952         0.001571      0.000416      0.000150
      1.19019      2.05421      8.62773         0.002606      0.002755     -0.002448
      1.17850      2.02434     15.44160         0.001598      0.001390      0.002726
      3.57734      6.19639      5.13785        -0.001446     -0.000628     -0.001235
      3.63649      6.35280     12.03345        -0.002238     -0.004697      0.001346
      3.59402      6.22802     18.91954         0.000082     -0.001348     -0.002424
      2.37320      8.26850      1.65952        -0.001149      0.001162      0.000148
      7.17808      0.00363      8.62773        -0.003688      0.000881     -0.002438
      7.20977      0.00843     15.44160        -0.001991      0.000711      0.002727
     -2.37882      8.27228      5.13786         0.001266     -0.000935     -0.001235
     -2.54386      8.24530     12.03345         0.005194      0.000412      0.001346
     -2.41455      8.27091     18.91955         0.001113      0.000755     -0.002426
     -3.57125      6.19340      1.65952        -0.000434     -0.001579      0.000148
      5.95998      6.21458      8.62773         0.001080     -0.003635     -0.002443
      5.93996      6.23963     15.44160         0.000393     -0.002074      0.002724
     -1.19851      2.07615      5.13785         0.000180      0.001570     -0.001231
     -1.09264      1.94670     12.03345        -0.002957      0.004292      0.001346
     -1.17947      2.04589     18.91954        -0.001213      0.000589     -0.002425
      0.00000      5.51494      6.88592        -0.000000     -0.000004     -0.001933
     -0.00002      5.51493     13.74017         0.000014      0.000017      0.000629
      0.00000      5.51493     20.64981        -0.000001      0.000009     -0.002088
      4.77608      2.75747      6.85720         0.000004      0.000002     -0.003594
      4.77607      2.75748     13.74621         0.000007     -0.000010      0.004045
      4.77608      2.75747     20.66016        -0.000001      0.000003      0.000502
      4.77608      2.75747      3.41223         0.000003     -0.000002     -0.003472
      4.77607      2.75747     10.33575         0.000003     -0.000003     -0.004037
      4.77607      2.75746     17.23229         0.000019     -0.000001      0.002144
      0.00000      5.51494      3.38768        -0.000000      0.000001      0.001146
     -0.00000      5.51494     10.32002         0.000002      0.000004      0.000836
      0.00000      5.51494     17.15061        -0.000003      0.000012      0.001036
      3.66812      0.24962      1.67141         0.002015     -0.000364     -0.000625
      3.67342      0.25151      8.57968         0.000723     -0.000223      0.000037
      3.67390      0.24962     15.49083         0.001070     -0.000796     -0.000557
      1.11065      8.02245      5.12912        -0.001502     -0.000125     -0.000475
      1.03189      8.01889     12.03428         0.000480     -0.000927      0.001492
      1.10454      8.02461     18.94329        -0.000553      0.000112      0.000887
      7.50192      3.05187      1.67141        -0.000749      0.001805     -0.000604
      7.49764      3.05551      8.57969        -0.000174      0.000718      0.000033
      7.49901      3.05688     15.49084         0.000097      0.001067     -0.000527
     -2.72688      5.22303      5.12912         0.000878     -0.001267     -0.000492
     -2.68444      5.15661     12.03427         0.000570      0.000917      0.001561
     -2.72572      5.21667     18.94328         0.000153     -0.000568      0.000878
      3.15820      4.97092      1.67141        -0.001192     -0.001530     -0.000640
      3.15719      4.96539      8.57968        -0.000559     -0.000511      0.000049
      3.15530      4.96591     15.49083        -0.001223     -0.000491     -0.000543
      1.61625      3.29934      5.12912         0.000599      0.001394     -0.000445
      1.65253      3.36932     12.03428        -0.001077      0.000026      0.001558
      1.62117      3.30353     18.94328         0.000379      0.000457      0.000876
      0.00000      0.00000      6.33204         0.000001      0.000000     -0.004629
      4.77608      8.27241     14.03742        -0.000001      0.000004      0.002762
      0.00000      0.00001     20.30217        -0.000003     -0.000002      0.000027
     -4.77607      8.27241      2.86801        -0.000002      0.000001     -0.000339
      0.00001     -0.00000      9.90705        -0.000002     -0.000002     -0.005549
 -----------------------------------------------------------------------------------
    total drift:                               -0.000024      0.000005      0.005957


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.13473577 eV

  energy  without entropy=     -926.13473577  energy(sigma->0) =     -926.13473577
 
 d Force = 0.3824768E-03[ 0.316E-03, 0.448E-03]  d Energy = 0.3850892E-03-0.261E-05
 d Force = 0.1280191E+00[ 0.126E+00, 0.130E+00]  d Ewald  = 0.1280166E+00 0.242E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.79728     -0.00115     -0.00003
     -0.00115    -38.79907     -0.00010
     -0.00003     -0.00010    -43.00494
  FORCES: max atom, RMS     0.009336    0.004213
  FORCE total and by dimension    0.048215    0.009071
  Stress total and by dimension   69.713853   43.004942
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.449E-04   g(Stress)= 0.000E+00

 retain information from N=  6 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  20.3749
 eigenvalue spectrum of G is 53.0801 53.0801  6.6984  6.6984  1.6447  1.0479


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   11.68: real time   11.74
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    67146. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24621. kBytes
   fftplans  :       2759. kBytes
   grid      :       4751. kBytes
   one-center:        171. kBytes
   wavefun   :       4844. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      130.692
                            User time (sec):      117.751
                          System time (sec):       12.941
                         Elapsed time (sec):      131.419
  
                   Maximum memory used (kb):      130816.
                   Average memory used (kb):           0.
  
                          Minor page faults:        65373
                          Major page faults:            2
                 Voluntary context switches:         3891
