 vasp.5.3.5 31Mar14 (build Feb 15 2017 00:18:04) complex                        
  
 executed on             LinuxIFC date 2017.08.12  15:29:13
 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  0.020- 109 1.55  90 2.38  79 2.48
   2  0.340  0.083  0.353- 110 1.56  88 2.34  80 2.51
   3  0.328  0.077  0.689- 111 1.55  81 2.42  89 2.45
   4  0.657  0.915  0.307- 112 1.55  86 2.41  82 2.49
   5  0.659  0.920  0.639- 113 1.55  87 2.34  83 2.48
   6  0.653  0.912  0.975- 114 1.55  85 2.36  84 2.53
   7  0.917  0.256  0.020- 115 1.55  96 2.38  85 2.48
   8  0.917  0.257  0.353- 116 1.56  94 2.34  86 2.51
   9  0.923  0.251  0.689- 117 1.55  87 2.42  95 2.45
  10  0.085  0.742  0.307- 118 1.55  92 2.41  88 2.49
  11  0.080  0.739  0.639- 119 1.55  93 2.34  89 2.48
  12  0.088  0.740  0.975- 120 1.55  91 2.36  90 2.53
  13  0.744  0.661  0.020- 121 1.55  84 2.38  91 2.48
  14  0.743  0.660  0.353- 122 1.56  82 2.34  92 2.51
  15  0.749  0.672  0.689- 123 1.55  93 2.42  83 2.45
  16  0.258  0.343  0.307- 124 1.55  80 2.41  94 2.49
  17  0.261  0.341  0.639- 125 1.55  81 2.34  95 2.48
  18  0.260  0.347  0.975- 126 1.55  79 2.36  96 2.53
  19  0.660  0.916  0.187- 112 1.55  85 2.36  82 2.50
  20  0.640  0.911  0.518- 113 1.55  86 2.35  83 2.54
  21  0.663  0.919  0.854- 114 1.55  87 2.41  84 2.47
  22  0.346  0.086  0.141- 109 1.55  88 2.38  79 2.51
  23  0.350  0.087  0.474- 110 1.55  89 2.40  80 2.49
  24  0.356  0.092  0.809- 111 1.55  90 2.34
  25  0.084  0.743  0.187- 118 1.55  91 2.36  88 2.50
  26  0.089  0.729  0.518- 119 1.55  92 2.35  89 2.54
  27  0.081  0.744  0.854- 120 1.55  93 2.41  90 2.47
  28  0.914  0.259  0.141- 115 1.55  94 2.38  85 2.51
  29  0.913  0.262  0.474- 116 1.55  95 2.40  86 2.49
  30  0.908  0.264  0.809- 117 1.55  96 2.34
  31  0.257  0.340  0.187- 124 1.55  79 2.36  94 2.50
  32  0.271  0.360  0.518- 125 1.55  80 2.35  95 2.54
  33  0.256  0.337  0.854- 126 1.55  81 2.41  96 2.47
  34  0.741  0.654  0.141- 121 1.55  82 2.38  91 2.51
  35  0.738  0.650  0.474- 122 1.55  83 2.40  92 2.49
  36  0.736  0.644  0.809- 123 1.55  84 2.34
  37  0.154  0.487  0.081- 115 1.55 106 2.43  99 2.44
  38  0.154  0.488  0.413- 116 1.55  97 2.40 107 2.46
  39  0.155  0.486  0.749- 117 1.55 108 2.39  98 2.45
  40  0.846  0.513  0.246- 118 1.55 103 2.42 100 2.43
  41  0.846  0.508  0.579- 119 1.55 101 2.38 104 2.41
  42  0.846  0.513  0.914- 120 1.55 102 2.40 105 2.48
  43  0.513  0.667  0.081- 121 1.55 106 2.43  99 2.44
  44  0.512  0.666  0.413- 122 1.55  97 2.40 107 2.46
  45  0.514  0.669  0.749- 123 1.55 108 2.39  98 2.45
  46  0.487  0.332  0.246- 124 1.55 103 2.42 100 2.43
  47  0.492  0.337  0.579- 125 1.55 101 2.38 104 2.41
  48  0.487  0.333  0.914- 126 1.55 102 2.40 105 2.48
  49  0.333  0.846  0.081- 109 1.55 106 2.43  99 2.44
  50  0.334  0.846  0.413- 110 1.55  97 2.40 107 2.46
  51  0.331  0.845  0.749- 111 1.55 108 2.39  98 2.45
  52  0.668  0.154  0.246- 112 1.55 103 2.42 100 2.43
  53  0.663  0.154  0.579- 113 1.55 101 2.38 104 2.41
  54  0.667  0.154  0.914- 114 1.55 102 2.40 105 2.48
  55  0.588  0.125  0.079- 109 1.56  85 2.37 102 2.45 103 2.48
  56  0.589  0.125  0.411- 110 1.56  86 2.39 100 2.42 104 2.49
  57  0.587  0.123  0.742- 111 1.56  87 2.40 101 2.45 105 2.50
  58  0.413  0.875  0.246- 112 1.56  88 2.38 106 2.44  97 2.49
  59  0.406  0.875  0.584- 113 1.56  98 2.41  89 2.48 107 2.50
  60  0.412  0.875  0.912- 114 1.56  90 2.37 108 2.45  99 2.47
  61  0.875  0.463  0.079- 115 1.56  91 2.37 102 2.45 103 2.48
  62  0.875  0.465  0.411- 116 1.56  92 2.39 100 2.42 104 2.49
  63  0.877  0.464  0.742- 117 1.56  93 2.40 101 2.45 105 2.50
  64  0.125  0.537  0.246- 118 1.56  94 2.38 106 2.44  97 2.49
  65  0.125  0.530  0.584- 119 1.56  98 2.41  95 2.48 107 2.50
  66  0.125  0.537  0.912- 120 1.56  96 2.37 108 2.45  99 2.47
  67  0.537  0.412  0.079- 121 1.56  79 2.37 102 2.45 103 2.48
  68  0.535  0.411  0.411- 122 1.56  80 2.39 100 2.42 104 2.49
  69  0.536  0.413  0.742- 123 1.56  81 2.40 101 2.45 105 2.50
  70  0.463  0.587  0.246- 124 1.56  82 2.38 106 2.44  97 2.49
  71  0.470  0.594  0.584- 125 1.56  98 2.41  83 2.48 107 2.50
  72  0.463  0.588  0.912- 126 1.56  84 2.37 108 2.45  99 2.47
  73  0.000  1.000  0.091- 130 0.98  91 2.41  85 2.41  79 2.41
  74  1.000  1.000  0.427- 131 1.02  80 2.37  92 2.37  86 2.37
  75  1.000  1.000  0.766- 128 0.98  87 2.40  93 2.40  81 2.40
  76  1.000  1.000  0.258- 127 0.98  94 2.41  88 2.41  82 2.41
  77  0.000  1.000  0.564-  95 2.22  83 2.22  89 2.22
  78  0.000  0.000  0.925- 129 0.98  96 2.42  90 2.42  84 2.42
  79  0.251  0.251  0.080-  18 2.36  31 2.36  67 2.37  73 2.41   1 2.48  22 2.51
  80  0.247  0.247  0.416-  32 2.35  74 2.37  68 2.39  16 2.41  23 2.49   2 2.51
  81  0.247  0.247  0.745-  17 2.34  75 2.40  69 2.40  33 2.41   3 2.42
  82  0.749  0.749  0.248-  14 2.34  70 2.38  34 2.38  76 2.41   4 2.49  19 2.50 112 3.07
  83  0.768  0.771  0.578-  77 2.22  35 2.40  15 2.45   5 2.48  71 2.48  20 2.54
  84  0.749  0.748  0.912-  36 2.34  72 2.37  13 2.38  78 2.42  21 2.47   6 2.53
  85  0.749  1.000  0.080-   6 2.36  19 2.36  55 2.37  73 2.41   7 2.48  28 2.51
  86  0.753  0.001  0.416-  20 2.35  74 2.37  56 2.39   4 2.41  29 2.49   8 2.51
  87  0.753  1.000  0.745-   5 2.34  75 2.40  57 2.40  21 2.41   9 2.42
  88  0.251  1.000  0.248-   2 2.34  58 2.38  22 2.38  76 2.41  10 2.49  25 2.50 118 3.07
  89  0.229  0.996  0.578-  77 2.22  23 2.40   3 2.45  11 2.48  59 2.48  26 2.54
  90  0.252  0.000  0.912-  24 2.34  60 2.37   1 2.38  78 2.42  27 2.47  12 2.53
  91  0.000  0.749  0.080-  12 2.36  25 2.36  61 2.37  73 2.41  13 2.48  34 2.51
  92  0.999  0.753  0.416-  26 2.35  74 2.37  62 2.39  10 2.41  35 2.49  14 2.51
  93  0.000  0.753  0.745-  11 2.34  75 2.40  63 2.40  27 2.41  15 2.42
  94  0.000  0.251  0.248-   8 2.34  64 2.38  28 2.38  76 2.41  16 2.49  31 2.50 124 3.07
  95  0.004  0.232  0.578-  77 2.22  29 2.40   9 2.45  17 2.48  65 2.48  32 2.54
  96  1.000  0.251  0.912-  30 2.34  66 2.37   7 2.38  78 2.42  33 2.47  18 2.53
  97  0.333  0.667  0.332-  50 2.40  44 2.40  38 2.40  58 2.49  70 2.49  64 2.49
  98  0.333  0.667  0.664-  71 2.41  59 2.41  65 2.41  51 2.45  45 2.45  39 2.45
  99  0.333  0.667  0.997-  49 2.44  43 2.44  37 2.44  66 2.47  72 2.47  60 2.47
 100  0.667  0.333  0.330-  62 2.42  56 2.42  68 2.42  46 2.43  52 2.43  40 2.43
 101  0.667  0.333  0.660-  53 2.38  47 2.38  41 2.38  69 2.45  63 2.45  57 2.45
 102  0.667  0.333  0.996-  54 2.40  48 2.40  42 2.40  55 2.45  67 2.45  61 2.45
 103  0.667  0.333  0.164-  52 2.42  46 2.42  40 2.42  67 2.48  61 2.48  55 2.48
 104  0.667  0.333  0.497-  41 2.41  53 2.41  47 2.41  62 2.49  56 2.49  68 2.49
 105  0.667  0.333  0.828-  42 2.48  48 2.48  54 2.48  57 2.50  63 2.50  69 2.50
 106  0.333  0.667  0.164-  49 2.43  43 2.43  37 2.43  58 2.44  70 2.44  64 2.44
 107  0.333  0.667  0.498-  38 2.46  44 2.46  50 2.46  65 2.50  59 2.50  71 2.50
 108  0.333  0.667  0.829-  51 2.39  39 2.39  45 2.39  60 2.45  72 2.45  66 2.45
 109  0.399  0.030  0.080-  49 1.55  22 1.55   1 1.55  55 1.56
 110  0.401  0.031  0.413-  23 1.55  50 1.55   2 1.56  56 1.56
 111  0.399  0.030  0.747-   3 1.55  51 1.55  24 1.55  57 1.56
 112  0.601  0.970  0.247-   4 1.55  52 1.55  19 1.55  58 1.56  82 3.07
 113  0.594  0.969  0.580-  53 1.55  20 1.55   5 1.55  59 1.56
 114  0.601  0.970  0.914-  54 1.55  21 1.55   6 1.55  60 1.56
 115  0.970  0.369  0.080-  37 1.55  28 1.55   7 1.55  61 1.56
 116  0.969  0.371  0.413-  29 1.55  38 1.55   8 1.56  62 1.56
 117  0.970  0.369  0.747-   9 1.55  39 1.55  30 1.55  63 1.56
 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  0.624  0.580-  41 1.55  26 1.55  11 1.55  65 1.56
 120  0.030  0.631  0.914-  42 1.55  27 1.55  12 1.55  66 1.56
 121  0.631  0.601  0.080-  43 1.55  34 1.55  13 1.55  67 1.56
 122  0.629  0.599  0.413-  35 1.55  44 1.55  14 1.56  68 1.56
 123  0.631  0.601  0.747-  15 1.55  45 1.55  36 1.55  69 1.56
 124  0.368  0.399  0.247-  16 1.55  46 1.55  31 1.55  70 1.56  94 3.07
 125  0.376  0.406  0.580-  47 1.55  32 1.55  17 1.55  71 1.56
 126  0.369  0.399  0.914-  48 1.55  33 1.55  18 1.55  72 1.56
 127  1.000  1.000  0.305-  76 0.98
 128  1.000  1.000  0.813-  75 0.98
 129  0.000  1.000  0.973-  78 0.98
 130  0.000  1.000  0.138-  73 0.98
 131  0.000  1.000  0.477-  74 1.02
 

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  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 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) 
   0.33880492  0.08253061  0.02039082
   0.33969931  0.08263716  0.35328326
   0.32842793  0.07723190  0.68893198
   0.65669855  0.91491081  0.30723791
   0.65928486  0.91988107  0.63918893
   0.65263897  0.91249324  0.97459882
   0.91746997  0.25627422  0.02039050
   0.91736289  0.25705944  0.35328331
   0.92276804  0.25119571  0.68893220
   0.08508984  0.74178834  0.30723817
   0.08012012  0.73940613  0.63918833
   0.08750718  0.74014719  0.97459868
   0.74372635  0.66119632  0.02039083
   0.74293907  0.66030256  0.35328361
   0.74880461  0.67157261  0.68893214
   0.25821161  0.34330040  0.30723816
   0.26059255  0.34071223  0.63918810
   0.25985409  0.34736126  0.97459882
   0.65952706  0.91607750  0.18670835
   0.64046878  0.91105640  0.51832214
   0.66284700  0.91869163  0.85413464
   0.34563864  0.08643582  0.14083928
   0.34953999  0.08743782  0.47382976
   0.35571097  0.09153720  0.80895026
   0.08392298  0.74344968  0.18670860
   0.08894672  0.72941145  0.51832138
   0.08130894  0.74415509  0.85413437
   0.91356317  0.25920126  0.14083905
   0.91256312  0.26210182  0.47382974
   0.90846187  0.26417565  0.80895050
   0.25654952  0.34047130  0.18670865
   0.27058822  0.35953483  0.51832127
   0.25584435  0.33715283  0.85413452
   0.74079844  0.65436197  0.14083928
   0.73789709  0.65045890  0.47383006
   0.73582397  0.64428512  0.80895051
   0.15434655  0.48729109  0.08054655
   0.15416362  0.48791042  0.41314470
   0.15507834  0.48565120  0.74858233
   0.84558014  0.51329134  0.24645588
   0.84572300  0.50845470  0.57934466
   0.84575327  0.51251994  0.91441310
   0.51270831  0.66705449  0.08054646
   0.51208975  0.66625403  0.41314538
   0.51435054  0.66942967  0.74858235
   0.48670893  0.33228870  0.24645574
   0.49154466  0.33726776  0.57934480
   0.48748076  0.33323429  0.91441294
   0.33294559  0.84565323  0.08054621
   0.33374733  0.84583610  0.41314529
   0.33057400  0.84492232  0.74858220
   0.66771071  0.15442016  0.24645554
   0.66273039  0.15427792  0.57934497
   0.66676563  0.15424690  0.91441294
   0.58774165  0.12500379  0.07901037
   0.58949208  0.12498932  0.41068233
   0.58696910  0.12321729  0.74233134
   0.41262847  0.87517810  0.24610122
   0.40572793  0.87531313  0.58397948
   0.41216765  0.87478552  0.91227091
   0.87499617  0.46273716  0.07901033
   0.87501015  0.46450085  0.41068174
   0.87678468  0.46375380  0.74233066
   0.12482194  0.53745026  0.24610154
   0.12468661  0.53041445  0.58398029
   0.12521432  0.53738229  0.91227131
   0.53726340  0.41225885  0.07901042
   0.53549714  0.41050836  0.41068181
   0.53624485  0.41303154  0.74233021
   0.46254906  0.58737088  0.24610126
   0.46958482  0.59427150  0.58398049
   0.46261743  0.58783246  0.91227082
   0.00000021  0.99999984  0.09126213
   0.99999989  0.99999886  0.42720888
   0.99999880  0.99999939  0.76630949
   0.99999995  0.99999957  0.25764398
   0.00000019  0.99999981  0.56390033
   0.00000028  0.00000033  0.92548572
   0.25101674  0.25106315  0.08001325
   0.24740445  0.24658563  0.41563944
   0.24663086  0.24709024  0.74465318
   0.74898570  0.74917590  0.24762478
   0.76758025  0.77115742  0.57836428
   0.74892741  0.74848202  0.91238581
   0.74893694  0.99995263  0.08001320
   0.75341331  0.00081782  0.41563957
   0.75290834  0.99954134  0.74465360
   0.25082378  0.99980966  0.24762466
   0.22884364  0.99642419  0.57836421
   0.25151781  0.00044584  0.91238583
   0.00004697  0.74898367  0.08001329
   0.99918107  0.75259372  0.41563954
   0.00045900  0.75336810  0.74465325
   0.00019036  0.25101352  0.24762461
   0.00357528  0.23241849  0.57836423
   0.99955426  0.25107203  0.91238572
   0.33333422  0.66666757  0.33208843
   0.33333420  0.66666799  0.66406634
   0.33333333  0.66666622  0.99677896
   0.66666559  0.33333222  0.32983681
   0.66666627  0.33333414  0.65979060
   0.66666632  0.33333272  0.99557536
   0.66666696  0.33333328  0.16403553
   0.66666649  0.33333407  0.49668103
   0.66666772  0.33333553  0.82809833
   0.33333342  0.66666683  0.16351381
   0.33333146  0.66666466  0.49832645
   0.33333340  0.66666736  0.82882551
   0.39911456  0.03028764  0.08024626
   0.40103555  0.03052764  0.41308207
   0.39865859  0.03006705  0.74673624
   0.60129908  0.96968107  0.24696867
   0.59352290  0.96938311  0.58020380
   0.60084277  0.96972599  0.91368379
   0.96971206  0.36882593  0.08024617
   0.96947216  0.37050638  0.41308174
   0.96993330  0.36859212  0.74673614
   0.03031935  0.63161827  0.24696900
   0.03061813  0.62414103  0.58020362
   0.03027441  0.63111749  0.91368383
   0.63117409  0.60088596  0.08024634
   0.62949230  0.59896490  0.41308207
   0.63140798  0.60134183  0.74673605
   0.36838130  0.39870003  0.24696893
   0.37585820  0.40647639  0.58020363
   0.36888285  0.39915741  0.91368382
   0.99999956  0.99999920  0.30493404
   0.99999994  0.99999987  0.81344225
   0.00000016  0.99999996  0.97267799
   0.00000028  0.99999984  0.13847836
   0.00000010  0.99999922  0.47650692
 
 position of ions in cartesian coordinates  (Angst):
   2.84214497  0.68272708  0.42279451
   2.85017940  0.68360850  7.32516956
   2.76832938  0.63889399 14.28469495
   1.90320173  7.56851745  6.37043991
   1.90416818  7.60963350 13.25329511
   1.87597039  7.54851837 20.20786852
   7.53983099  2.12000542  0.42278785
   7.53505786  2.12650108  7.32517058
   7.61469430  2.07799395 14.28469957
  -2.73004768  6.13637735  6.37044525
  -2.76614161  6.11667079 13.25328273
  -2.69911862  6.12280115 20.20786546
   3.94626510  5.46968713  0.42279475
   3.94301354  5.46229362  7.32517693
   3.94521549  5.55552406 14.28469816
   0.82684816  2.83992171  6.37044517
   0.86195252  2.81851131 13.25327802
   0.82314244  2.87351477 20.20786844
   1.92464789  7.57816881  3.87131377
   1.76658129  7.53663225 10.74717650
   1.94387516  7.59979396 17.71009779
   2.88877011  0.71503253  2.92023920
   2.92125076  0.72332152  9.82464698
   2.96061804  0.75723324 16.77322010
  -2.74912836  6.15012064  3.87131894
  -2.63409320  6.03399070 10.74716079
  -2.77746716  6.15595610 17.71009224
   7.48853288  2.14421910  2.92023440
   7.46512692  2.16821375  9.82464671
   7.41604633  2.18536929 16.77322496
   0.82448363  2.81651822  3.87131996
   0.86753458  2.97421956 10.74715849
   0.83359698  2.78906646 17.71009523
   3.95093863  5.41315060  2.92023916
   3.94186580  5.38086284  9.82465327
   3.95154952  5.32979077 16.77322514
  -0.85299799  4.03107172  1.67009648
  -0.85770327  4.03619507  8.56636971
  -0.83817556  4.01750593 15.52151802
   5.62559422  4.24615647  5.11015198
   5.65005899  4.20614581 12.01245118
   5.63093225  4.23977518 18.95994454
   1.71156559  5.51814835  1.67009471
   1.70948002  5.51152661  8.56638378
   1.71590834  5.53779677 15.52151860
   3.06208300  2.74882842  5.11014892
   3.08449433  2.79001724 12.01245400
   3.06493943  2.75665076 18.95994119
  -0.85855767  6.99559040  1.67008951
  -0.85177265  6.99710316  8.56638193
  -0.87772055  6.98954399 15.52151540
   5.64055434  1.27742693  5.11014477
   5.59366095  1.27625027 12.01245750
   5.63235432  1.27599362 18.95994121
   5.01717231  1.03408266  1.63824455
   5.03396186  1.03396289  8.51531356
   5.01832523  1.01930400 15.39190660
  -0.23842737  7.23983223  5.10279807
  -0.30498725  7.24094918 12.10855209
  -0.24095425  7.23658464 18.91552722
   6.14803149  3.82795155  1.63824363
   6.13974148  3.84254157  8.51530129
   6.16025998  3.83636165 15.39189245
  -1.37458581  4.44600896  5.10280483
  -1.34227489  4.38780585 12.10856883
  -1.37051302  4.44544669 18.91553544
   3.16304356  3.41037427  1.63824552
   3.15453242  3.39589354  8.51530266
   3.14962374  3.41676633 15.39188324
   1.61301169  4.85897282  5.10279904
   1.64726049  4.91605760 12.10857296
   1.61146027  4.86279122 18.91552536
  -4.77607547  8.27240885  1.89227933
   4.77608260  8.27240071  8.85798407
   4.77606966  8.27240511 15.88908280
   4.77607983  8.27240660  5.34213215
  -4.77607547  8.27240855 11.69221987
   0.00000109  0.00000272 19.18953029
   1.19865388  2.07689739  1.65903884
   1.18553375  2.03985748  8.61809702
   1.17573425  2.04403184 15.44004893
   3.57630590  6.19749028  5.13438850
   3.64893853  6.37933044 11.99212326
   3.57906305  6.19175029 18.91790959
   2.37811078  8.27201831  1.65903772
   7.19281578  0.00676538  8.61809973
   2.41801068  8.26861591 15.44005771
  -2.37926121  8.27083561  5.13438601
  -2.57304962  8.24282962 11.99212191
   2.40040807  0.00368815 18.91791001
  -3.57675589  6.19590011  1.65903951
   5.94988748  6.22576389  8.61809898
  -3.59376052  6.23216993 15.44005049
  -1.19704186  2.07648676  5.13438501
  -1.07589725  1.92266108 11.99212242
   8.34875902  2.07697078 18.91790782
   0.00000413  5.51494758  6.88570433
   0.00000192  5.51495106 13.76911708
   0.00000212  5.51493639 20.66776358
   4.77607325  2.75746084  6.83901793
   4.77607054  2.75747674 13.68046145
   4.77607788  2.75746494 20.64280751
   4.77608121  2.75746964  3.40120293
   4.77607300  2.75747617 10.29845781
   4.77607784  2.75748819 17.17024661
   0.00000001  5.51494143  3.39038531
  -0.00000827  5.51492346 10.33257491
  -0.00000265  5.51494581 17.18532428
   3.66774861  0.25055181  1.66387010
   3.68495190  0.25253715  8.56507109
   3.66444666  0.24872694 15.48324017
   1.11243028  8.02159950  5.12078445
   1.03957410  8.01913464 12.03026489
   1.10785698  8.02197110 18.94482269
   7.50129986  3.05107933  1.66386826
   7.49098236  3.06498070  8.56506416
   7.50452980  3.04914522 15.48323822
  -2.72704306  5.22500540  5.12079115
  -2.68847723  5.16315055 12.03026114
  -2.72508061  5.22086270 18.94482357
   3.15919530  4.97077513  1.66387179
   3.15230575  4.95488332  8.56507100
   3.15925221  4.97454622 15.48323630
   1.61461322  3.29821019  5.12078967
   1.64889326  3.36253945 12.03026156
   1.61721969  3.30199380 18.94482338
   4.77607788  8.27240350  6.32267030
   4.77607827  8.27240907 16.86635939
  -4.77607644  8.27240979 20.16804092
  -4.77607478  8.27240884  2.87128648
  -4.77607351  8.27240371  9.88015687
 


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


 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   :      61187.64 KBytes
  max/ min on nodes  :       5728.00       4774.12


 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    67150. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24625. 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          909
 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    0.04: real time    0.04
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.71: real time    1.72
       DOS:  cpu time    0.00: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.76: real time    1.78

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8010424E+04  (-0.3928681E+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  =    -49501.47641351
  -Hartree energ DENC   =    -16145.56437976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3542.10633060
  PAW double counting   =     51940.16522141   -51633.01357870
  entropy T*S    EENTRO =        -0.02708607
  eigenvalues    EBANDS =      -475.99588855
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      8010.42358348 eV

  energy without entropy =     8010.45066955  energy(sigma->0) =     8010.43712652


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




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


     EDDAV:  cpu time    2.10: real time    2.11
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.10: real time    2.11

 eigenvalue-minimisations  :  5256
 total energy-change (2. order) :-0.8330807E+04  (-0.8088893E+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  =    -49501.47641351
  -Hartree energ DENC   =    -16145.56437976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3542.10633060
  PAW double counting   =     51940.16522141   -51633.01357870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8806.82967799
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -320.38311988 eV

  energy without entropy =     -320.38311988  energy(sigma->0) =     -320.38311988


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




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


     EDDAV:  cpu time    2.04: real time    2.05
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.04: real time    2.05

 eigenvalue-minimisations  :  5166
 total energy-change (2. order) :-0.6822804E+03  (-0.6797099E+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  =    -49501.47641351
  -Hartree energ DENC   =    -16145.56437976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3542.10633060
  PAW double counting   =     51940.16522141   -51633.01357870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9489.11003027
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.66347217 eV

  energy without entropy =    -1002.66347217  energy(sigma->0) =    -1002.66347217


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




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


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

 eigenvalue-minimisations  :  7056
 total energy-change (2. order) :-0.2967230E+02  (-0.2963871E+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  =    -49501.47641351
  -Hartree energ DENC   =    -16145.56437976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3542.10633060
  PAW double counting   =     51940.16522141   -51633.01357870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9518.78233215
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =     -1032.33577405 eV

  energy without entropy =    -1032.33577405  energy(sigma->0) =    -1032.33577405


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




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


     EDDAV:  cpu time    2.60: real time    2.60
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.64: real time    2.66

 eigenvalue-minimisations  :  6696
 total energy-change (2. order) :-0.1748652E+01  (-0.1748351E+01)
 number of electron     864.0000039 magnetization 
 augmentation part      135.0489192 magnetization 

 Broyden mixing:
  rms(total) = 0.10158E+02    rms(broyden)= 0.10154E+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  =    -49501.47641351
  -Hartree energ DENC   =    -16145.56437976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3542.10633060
  PAW double counting   =     51940.16522141   -51633.01357870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9520.53098447
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =     -1034.08442636 eV

  energy without entropy =    -1034.08442636  energy(sigma->0) =    -1034.08442636


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




----------------------------------------- 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    0.71: 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    1.26: real time    1.26

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1072207E+03  (-0.5804048E+02)
 number of electron     864.0000037 magnetization 
 augmentation part      125.0829831 magnetization 

 Broyden mixing:
  rms(total) = 0.43984E+01    rms(broyden)= 0.43969E+01
  rms(prec ) = 0.44405E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2776
  1.2776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49501.47641351
  -Hartree energ DENC   =    -17210.66808108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3623.23550834
  PAW double counting   =     69640.91771048   -69484.38038932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8278.72148864
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.86377566 eV

  energy without entropy =     -926.86377566  energy(sigma->0) =     -926.86377566


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




----------------------------------------- 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    0.99
    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  :  5617
 total energy-change (2. order) : 0.5774763E+00  (-0.2963734E+01)
 number of electron     864.0000036 magnetization 
 augmentation part      123.1668677 magnetization 

 Broyden mixing:
  rms(total) = 0.18999E+01    rms(broyden)= 0.18996E+01
  rms(prec ) = 0.19283E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5882
  1.1640  2.0124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49501.47641351
  -Hartree energ DENC   =    -17293.45454875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3630.42556218
  PAW double counting   =     86858.09409664   -86789.05453905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8115.04983498
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.28629940 eV

  energy without entropy =     -926.28629940  energy(sigma->0) =     -926.28629940


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.83: real time    0.84
    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    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  4630
 total energy-change (2. order) : 0.1037250E+00  (-0.1083323E+01)
 number of electron     864.0000037 magnetization 
 augmentation part      123.7989548 magnetization 

 Broyden mixing:
  rms(total) = 0.37319E+00    rms(broyden)= 0.37305E+00
  rms(prec ) = 0.39870E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3968
  2.2160  0.9872  0.9872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49501.47641351
  -Hartree energ DENC   =    -17217.05516288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3626.00121146
  PAW double counting   =    100103.80880757  -100095.10098630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8126.58940881
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.18257439 eV

  energy without entropy =     -926.18257439  energy(sigma->0) =     -926.18257439


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




----------------------------------------- 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    0.94: real time    0.94
    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    1.48: real time    1.48

 eigenvalue-minimisations  :  5303
 total energy-change (2. order) : 0.2807286E+00  (-0.1187966E+00)
 number of electron     864.0000036 magnetization 
 augmentation part      123.3897812 magnetization 

 Broyden mixing:
  rms(total) = 0.12807E+00    rms(broyden)= 0.12803E+00
  rms(prec ) = 0.13845E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4385
  2.3444  1.2699  1.2424  0.8973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49501.47641351
  -Hartree energ DENC   =    -17270.77652274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3629.97068025
  PAW double counting   =    102191.79101616  -102192.67367995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8066.96630405
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.90184576 eV

  energy without entropy =     -925.90184576  energy(sigma->0) =     -925.90184576


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




----------------------------------------- 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    1.60: real time    1.61

 eigenvalue-minimisations  :  6016
 total energy-change (2. order) :-0.7699776E-01  (-0.8405374E-01)
 number of electron     864.0000036 magnetization 
 augmentation part      122.9690421 magnetization 

 Broyden mixing:
  rms(total) = 0.11864E+00    rms(broyden)= 0.11855E+00
  rms(prec ) = 0.12368E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5353
  2.3277  2.3277  1.0744  1.0744  0.8725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49501.47641351
  -Hartree energ DENC   =    -17304.82961976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.38854523
  PAW double counting   =    102837.09165978  -102840.09142313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8033.29097021
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.97884353 eV

  energy without entropy =     -925.97884353  energy(sigma->0) =     -925.97884353


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.35: real time    0.35
  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    1.61: real time    1.62

 eigenvalue-minimisations  :  5867
 total energy-change (2. order) :-0.6524657E-02  (-0.2693711E-01)
 number of electron     864.0000036 magnetization 
 augmentation part      123.0270843 magnetization 

 Broyden mixing:
  rms(total) = 0.30733E-01    rms(broyden)= 0.30691E-01
  rms(prec ) = 0.33148E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5630
  2.6283  2.6283  1.2457  1.0073  1.0073  0.8613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49501.47641351
  -Hartree energ DENC   =    -17293.78493890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.44746047
  PAW double counting   =    102327.45926125  -102327.15381891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8046.70629666
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.98536818 eV

  energy without entropy =     -925.98536818  energy(sigma->0) =     -925.98536818


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




----------------------------------------- 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    1.18: real time    1.18
    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    1.72: real time    1.73

 eigenvalue-minimisations  :  6577
 total energy-change (2. order) :-0.5306839E-02  (-0.6270782E-02)
 number of electron     864.0000036 magnetization 
 augmentation part      122.9447148 magnetization 

 Broyden mixing:
  rms(total) = 0.19754E-01    rms(broyden)= 0.19749E-01
  rms(prec ) = 0.20550E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6943
  2.8792  2.8792  2.3010  0.9851  0.9851  0.9947  0.8358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49501.47641351
  -Hartree energ DENC   =    -17300.87852572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87731626
  PAW double counting   =    102339.03986460  -102337.31785839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.46443634
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99067502 eV

  energy without entropy =     -925.99067502  energy(sigma->0) =     -925.99067502


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




----------------------------------------- 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    1.26: real time    1.26
    ORTHCH:  cpu time    0.11: 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  :  7261
 total energy-change (2. order) :-0.1761729E-02  (-0.2291902E-02)
 number of electron     864.0000036 magnetization 
 augmentation part      122.8893536 magnetization 

 Broyden mixing:
  rms(total) = 0.50690E-02    rms(broyden)= 0.50566E-02
  rms(prec ) = 0.53447E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6663
  3.5979  2.5531  2.4331  0.9754  0.9754  0.9925  0.9925  0.8103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49501.47641351
  -Hartree energ DENC   =    -17304.60904721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09065896
  PAW double counting   =    102460.11653779  -102457.00667315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.33687770
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99243675 eV

  energy without entropy =     -925.99243675  energy(sigma->0) =     -925.99243675


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




----------------------------------------- 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    1.27: 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    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.81: real time    1.82

 eigenvalue-minimisations  :  7499
 total energy-change (2. order) :-0.6754321E-03  (-0.7822910E-03)
 number of electron     864.0000036 magnetization 
 augmentation part      122.8628408 magnetization 

 Broyden mixing:
  rms(total) = 0.32522E-02    rms(broyden)= 0.32446E-02
  rms(prec ) = 0.33875E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7083
  4.3850  2.7569  2.3399  1.2537  0.9867  0.9867  0.9484  0.9484  0.7689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49501.47641351
  -Hartree energ DENC   =    -17305.89077384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.16564283
  PAW double counting   =    102475.89617872  -102472.32789720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.58922726
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99311218 eV

  energy without entropy =     -925.99311218  energy(sigma->0) =     -925.99311218


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




----------------------------------------- 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    1.27: 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    1.81: real time    1.82

 eigenvalue-minimisations  :  7499
 total energy-change (2. order) :-0.1900230E-03  (-0.2112099E-03)
 number of electron     864.0000036 magnetization 
 augmentation part      122.8547692 magnetization 

 Broyden mixing:
  rms(total) = 0.10810E-02    rms(broyden)= 0.10774E-02
  rms(prec ) = 0.11550E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6682
  4.0562  2.8043  2.3761  1.7407  0.9846  0.9846  1.0315  1.0315  0.9230  0.7492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49501.47641351
  -Hartree energ DENC   =    -17306.17867238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.16929944
  PAW double counting   =    102475.90594945  -102471.77424483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.86859845
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99330221 eV

  energy without entropy =     -925.99330221  energy(sigma->0) =     -925.99330221


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




----------------------------------------- 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    1.25: 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  :  7294
 total energy-change (2. order) :-0.7020312E-04  (-0.8280089E-04)
 number of electron     864.0000036 magnetization 
 augmentation part      122.8475292 magnetization 

 Broyden mixing:
  rms(total) = 0.18034E-02    rms(broyden)= 0.18020E-02
  rms(prec ) = 0.18782E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6894
  4.7096  2.8888  2.3292  2.0705  1.3516  0.9778  0.9778  0.9636  0.9636  0.7902
  0.5610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49501.47641351
  -Hartree energ DENC   =    -17306.03308390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.16396024
  PAW double counting   =    102480.96886745  -102476.90606184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.94001893
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99337241 eV

  energy without entropy =     -925.99337241  energy(sigma->0) =     -925.99337241


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




----------------------------------------- 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    1.25: real time    1.25
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.79: real time    1.80

 eigenvalue-minimisations  :  7181
 total energy-change (2. order) :-0.1993019E-04  (-0.1870089E-04)
 number of electron     864.0000036 magnetization 
 augmentation part      122.8455099 magnetization 

 Broyden mixing:
  rms(total) = 0.52582E-03    rms(broyden)= 0.52502E-03
  rms(prec ) = 0.55892E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7102
  4.5984  2.9947  2.5962  2.2727  1.7865  0.9779  0.9779  0.9635  0.9635  0.9571
  0.8163  0.6172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49501.47641351
  -Hartree energ DENC   =    -17306.10327076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.16408852
  PAW double counting   =    102482.62582966  -102478.36508140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.06792294
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99339234 eV

  energy without entropy =     -925.99339234  energy(sigma->0) =     -925.99339234


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




----------------------------------------- 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    1.22: real time    1.22
    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  :  6896
 total energy-change (2. order) :-0.9397118E-05  (-0.9494954E-05)
 number of electron     864.0000036 magnetization 
 augmentation part      122.8430369 magnetization 

 Broyden mixing:
  rms(total) = 0.73799E-03    rms(broyden)= 0.73771E-03
  rms(prec ) = 0.77493E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7024
  4.9005  3.0514  2.7825  2.3654  1.8723  0.9742  0.9742  1.0352  1.0352  0.9743
  0.8454  0.7677  0.5528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49501.47641351
  -Hartree energ DENC   =    -17306.16763067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.16928156
  PAW double counting   =    102483.94881754  -102479.67391677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.02291796
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99340174 eV

  energy without entropy =     -925.99340174  energy(sigma->0) =     -925.99340174


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




----------------------------------------- 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    1.16: real time    1.16
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.70: real time    1.71

 eigenvalue-minimisations  :  5947
 total energy-change (2. order) :-0.3999798E-05  (-0.2255889E-05)
 number of electron     864.0000036 magnetization 
 augmentation part      122.8423451 magnetization 

 Broyden mixing:
  rms(total) = 0.36526E-03    rms(broyden)= 0.36517E-03
  rms(prec ) = 0.38878E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7185
  5.2032  3.4313  2.7557  2.4134  1.9451  1.3906  0.9847  0.9847  1.0262  0.9427
  0.9427  0.7955  0.6713  0.5720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49501.47641351
  -Hartree energ DENC   =    -17306.19729725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.17017148
  PAW double counting   =    102483.39936258  -102479.07451416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.04409295
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99340574 eV

  energy without entropy =     -925.99340574  energy(sigma->0) =     -925.99340574


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




----------------------------------------- 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    0.97: real time    0.97
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.52

 eigenvalue-minimisations  :  4788
 total energy-change (2. order) :-0.2131201E-05  (-0.1043619E-05)
 number of electron     864.0000036 magnetization 
 augmentation part      122.8422985 magnetization 

 Broyden mixing:
  rms(total) = 0.80440E-04    rms(broyden)= 0.80170E-04
  rms(prec ) = 0.85109E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6653
  5.1831  3.5297  2.7796  2.3363  1.9915  1.3992  0.9960  0.9960  0.9292  0.9292
  0.9773  0.8923  0.7635  0.7131  0.5637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49501.47641351
  -Hartree energ DENC   =    -17306.17793573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.16817233
  PAW double counting   =    102482.89462209  -102478.54329983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.08793130
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99340787 eV

  energy without entropy =     -925.99340787  energy(sigma->0) =     -925.99340787


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    1.26

 eigenvalue-minimisations  :  3654
 total energy-change (2. order) :-0.3115128E-06  (-0.5504975E-06)
 number of electron     864.0000036 magnetization 
 augmentation part      122.8422985 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49501.47641351
  -Hartree energ DENC   =    -17306.17401529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.16796544
  PAW double counting   =    102483.18332522  -102478.83341379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.09023434
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99340818 eV

  energy without entropy =     -925.99340818  energy(sigma->0) =     -925.99340818


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




 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 -71.7547       2 -71.4407       3 -71.4252       4 -71.5610       5 -71.2677
       6 -71.6915       7 -71.7547       8 -71.4407       9 -71.4252      10 -71.5610
      11 -71.2677      12 -71.6915      13 -71.7547      14 -71.4407      15 -71.4252
      16 -71.5610      17 -71.2677      18 -71.6915      19 -71.6737      20 -71.2446
      21 -71.6663      22 -71.7180      23 -71.3154      24 -71.5204      25 -71.6737
      26 -71.2447      27 -71.6663      28 -71.7180      29 -71.3154      30 -71.5204
      31 -71.6737      32 -71.2447      33 -71.6663      34 -71.7180      35 -71.3154
      36 -71.5204      37 -71.9718      38 -71.6009      39 -71.7498      40 -71.8691
      41 -71.4645      42 -71.9038      43 -71.9718      44 -71.6009      45 -71.7498
      46 -71.8691      47 -71.4645      48 -71.9038      49 -71.9718      50 -71.6009
      51 -71.7498      52 -71.8691      53 -71.4645      54 -71.9038      55 -71.9641
      56 -71.5864      57 -71.7109      58 -71.8545      59 -71.3712      60 -71.9088
      61 -71.9641      62 -71.5864      63 -71.7109      64 -71.8545      65 -71.3712
      66 -71.9088      67 -71.9641      68 -71.5864      69 -71.7109      70 -71.8545
      71 -71.3712      72 -71.9089      73 -71.4613      74 -70.4675      75 -71.1258
      76 -71.3230      77 -68.7187      78 -71.4266      79 -44.8908      80 -44.4889
      81 -44.6652      82 -44.7649      83 -43.9543      84 -44.8544      85 -44.8908
      86 -44.4889      87 -44.6651      88 -44.7649      89 -43.9543      90 -44.8544
      91 -44.8908      92 -44.4889      93 -44.6652      94 -44.7649      95 -43.9543
      96 -44.8544      97 -44.9342      98 -44.7337      99 -45.1582     100 -44.8453
     101 -44.7223     102 -45.0794     103 -45.1360     104 -44.6971     105 -45.1059
     106 -45.0847     107 -44.7060     108 -44.9562     109 -86.7936     110 -86.4268
     111 -86.5458     112 -86.6822     113 -86.2795     114 -86.7340     115 -86.7936
     116 -86.4268     117 -86.5458     118 -86.6821     119 -86.2795     120 -86.7340
     121 -86.7936     122 -86.4268     123 -86.5458     124 -86.6822     125 -86.2795
     126 -86.7340     127 -35.9963     128 -35.8301     129 -36.1494     130 -36.1753
     131 -34.0822
 
 
 
 E-fermi :   3.3463     XC(G=0): -10.0073     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2723      2.00000
      2     -36.2515      2.00000
      3     -36.2135      2.00000
      4     -36.2032      2.00000
      5     -36.1972      2.00000
      6     -36.0808      2.00000
      7     -36.0500      2.00000
      8     -36.0182      2.00000
      9     -36.0155      2.00000
     10     -36.0155      2.00000
     11     -35.9804      2.00000
     12     -35.9778      2.00000
     13     -35.9778      2.00000
     14     -35.9692      2.00000
     15     -35.8933      2.00000
     16     -35.8907      2.00000
     17     -35.8907      2.00000
     18     -35.8564      2.00000
     19     -35.8503      2.00000
     20     -35.8148      2.00000
     21     -35.8106      2.00000
     22     -35.7885      2.00000
     23     -35.7855      2.00000
     24     -35.7854      2.00000
     25     -35.6147      2.00000
     26     -35.6115      2.00000
     27     -35.6115      2.00000
     28     -35.0963      2.00000
     29     -35.0886      2.00000
     30     -35.0886      2.00000
     31     -18.5479      2.00000
     32     -18.5021      2.00000
     33     -18.5021      2.00000
     34     -18.4654      2.00000
     35     -18.4096      2.00000
     36     -18.4096      2.00000
     37     -18.4025      2.00000
     38     -18.3337      2.00000
     39     -18.3337      2.00000
     40     -18.2662      2.00000
     41     -18.2125      2.00000
     42     -18.2125      2.00000
     43     -18.1810      2.00000
     44     -18.1129      2.00000
     45     -18.1129      2.00000
     46     -18.0307      2.00000
     47     -17.9358      2.00000
     48     -17.9358      2.00000
     49     -17.7289      2.00000
     50     -17.5595      2.00000
     51     -17.5020      2.00000
     52     -17.4608      2.00000
     53     -17.4608      2.00000
     54     -17.4441      2.00000
     55     -17.4325      2.00000
     56     -17.4024      2.00000
     57     -17.4024      2.00000
     58     -17.3613      2.00000
     59     -17.3522      2.00000
     60     -17.3522      2.00000
     61     -17.3115      2.00000
     62     -17.3114      2.00000
     63     -17.3091      2.00000
     64     -17.2862      2.00000
     65     -17.2761      2.00000
     66     -17.2761      2.00000
     67     -17.2485      2.00000
     68     -17.2393      2.00000
     69     -17.2387      2.00000
     70     -17.2387      2.00000
     71     -17.2096      2.00000
     72     -17.2096      2.00000
     73     -17.2007      2.00000
     74     -17.1578      2.00000
     75     -17.1578      2.00000
     76     -17.1559      2.00000
     77     -17.1445      2.00000
     78     -17.1445      2.00000
     79     -17.1432      2.00000
     80     -17.1161      2.00000
     81     -17.1160      2.00000
     82     -17.1091      2.00000
     83     -17.1014      2.00000
     84     -17.1014      2.00000
     85     -17.0885      2.00000
     86     -17.0817      2.00000
     87     -17.0817      2.00000
     88     -17.0598      2.00000
     89     -17.0598      2.00000
     90     -17.0559      2.00000
     91     -17.0281      2.00000
     92     -17.0281      2.00000
     93     -17.0049      2.00000
     94     -17.0049      2.00000
     95     -17.0025      2.00000
     96     -16.9761      2.00000
     97     -16.9758      2.00000
     98     -16.9758      2.00000
     99     -16.9614      2.00000
    100     -16.9614      2.00000
    101     -16.9499      2.00000
    102     -16.9390      2.00000
    103     -16.9390      2.00000
    104     -16.9274      2.00000
    105     -16.8899      2.00000
    106     -16.8899      2.00000
    107     -16.8809      2.00000
    108     -16.8809      2.00000
    109     -16.8746      2.00000
    110     -16.8607      2.00000
    111     -16.8484      2.00000
    112     -16.8484      2.00000
    113     -16.8281      2.00000
    114     -16.8202      2.00000
    115     -16.8202      2.00000
    116     -16.8198      2.00000
    117     -16.8000      2.00000
    118     -16.7999      2.00000
    119     -16.7555      2.00000
    120     -16.7406      2.00000
    121     -16.7406      2.00000
    122     -16.7186      2.00000
    123     -16.7186      2.00000
    124     -16.6551      2.00000
    125     -16.6498      2.00000
    126     -16.6498      2.00000
    127     -16.6191      2.00000
    128     -16.5478      2.00000
    129     -16.5478      2.00000
    130     -16.3817      2.00000
    131     -16.2739      2.00000
    132     -16.2738      2.00000
    133     -16.2625      2.00000
    134     -16.2616      2.00000
    135     -16.2616      2.00000
    136     -16.2211      2.00000
    137     -16.0775      2.00000
    138     -16.0775      2.00000
    139     -15.7519      2.00000
    140     -15.6456      2.00000
    141     -15.6456      2.00000
    142     -15.5611      2.00000
    143     -15.5611      2.00000
    144     -15.5530      2.00000
    145     -15.5205      2.00000
    146     -15.5205      2.00000
    147     -15.5149      2.00000
    148     -15.4592      2.00000
    149     -15.4475      2.00000
    150     -15.4475      2.00000
    151     -15.4312      2.00000
    152     -15.4312      2.00000
    153     -15.4208      2.00000
    154     -15.3879      2.00000
    155     -15.3879      2.00000
    156     -15.3830      2.00000
    157     -15.3609      2.00000
    158     -15.3468      2.00000
    159     -15.3468      2.00000
    160     -15.3251      2.00000
    161     -15.3251      2.00000
    162     -15.3235      2.00000
    163     -15.2864      2.00000
    164     -15.2864      2.00000
    165     -15.2859      2.00000
    166     -15.2460      2.00000
    167     -15.2451      2.00000
    168     -15.2451      2.00000
    169     -15.2083      2.00000
    170     -15.2083      2.00000
    171     -15.1962      2.00000
    172     -15.1853      2.00000
    173     -15.1853      2.00000
    174     -15.1799      2.00000
    175     -15.1064      2.00000
    176     -15.1023      2.00000
    177     -15.1023      2.00000
    178     -15.0732      2.00000
    179     -15.0732      2.00000
    180     -15.0547      2.00000
    181     -15.0433      2.00000
    182     -15.0251      2.00000
    183     -15.0251      2.00000
    184     -15.0153      2.00000
    185     -14.9807      2.00000
    186     -14.9709      2.00000
    187     -14.9709      2.00000
    188     -14.9578      2.00000
    189     -14.8868      2.00000
    190     -14.8653      2.00000
    191     -14.8653      2.00000
    192     -14.8534      2.00000
    193     -14.8334      2.00000
    194     -14.8334      2.00000
    195     -14.8257      2.00000
    196     -14.7023      2.00000
    197     -13.9004      2.00000
    198     -10.8821      2.00000
    199      -5.4738      2.00000
    200      -5.2752      2.00000
    201      -5.1634      2.00000
    202      -5.1615      2.00000
    203      -5.1615      2.00000
    204      -5.0493      2.00000
    205      -5.0493      2.00000
    206      -5.0174      2.00000
    207      -5.0037      2.00000
    208      -5.0037      2.00000
    209      -4.9217      2.00000
    210      -4.8688      2.00000
    211      -4.8687      2.00000
    212      -4.7553      2.00000
    213      -4.7553      2.00000
    214      -4.6951      2.00000
    215      -4.6011      2.00000
    216      -4.6011      2.00000
    217      -3.2840      2.00000
    218      -3.2770      2.00000
    219      -3.2770      2.00000
    220      -3.2698      2.00000
    221      -3.1906      2.00000
    222      -3.1906      2.00000
    223      -3.1456      2.00000
    224      -3.1456      2.00000
    225      -3.1283      2.00000
    226      -3.0904      2.00000
    227      -3.0250      2.00000
    228      -3.0181      2.00000
    229      -3.0181      2.00000
    230      -2.9646      2.00000
    231      -2.9448      2.00000
    232      -2.9448      2.00000
    233      -2.9399      2.00000
    234      -2.8869      2.00000
    235      -2.8784      2.00000
    236      -2.8784      2.00000
    237      -2.8440      2.00000
    238      -2.8160      2.00000
    239      -2.8107      2.00000
    240      -2.8107      2.00000
    241      -2.7970      2.00000
    242      -2.7970      2.00000
    243      -2.7621      2.00000
    244      -2.7059      2.00000
    245      -2.7059      2.00000
    246      -2.6904      2.00000
    247      -2.6812      2.00000
    248      -2.6812      2.00000
    249      -2.6744      2.00000
    250      -2.6744      2.00000
    251      -2.6551      2.00000
    252      -2.6086      2.00000
    253      -2.6058      2.00000
    254      -2.6058      2.00000
    255      -2.5880      2.00000
    256      -2.5462      2.00000
    257      -2.5462      2.00000
    258      -2.5395      2.00000
    259      -2.5183      2.00000
    260      -2.4812      2.00000
    261      -2.4812      2.00000
    262      -2.4561      2.00000
    263      -2.4561      2.00000
    264      -2.4195      2.00000
    265      -2.3791      2.00000
    266      -2.3791      2.00000
    267      -2.3150      2.00000
    268      -2.2860      2.00000
    269      -2.2686      2.00000
    270      -2.2686      2.00000
    271      -2.2162      2.00000
    272      -2.1967      2.00000
    273      -2.1967      2.00000
    274      -1.9479      2.00000
    275      -1.5612      2.00000
    276      -1.3072      2.00000
    277      -1.2829      2.00000
    278      -1.1801      2.00000
    279      -1.1153      2.00000
    280      -1.0506      2.00000
    281      -1.0506      2.00000
    282      -0.9882      2.00000
    283      -0.9882      2.00000
    284      -0.9572      2.00000
    285      -0.9432      2.00000
    286      -0.8911      2.00000
    287      -0.8733      2.00000
    288      -0.8299      2.00000
    289      -0.8299      2.00000
    290      -0.8115      2.00000
    291      -0.7418      2.00000
    292      -0.7403      2.00000
    293      -0.7403      2.00000
    294      -0.6970      2.00000
    295      -0.6970      2.00000
    296      -0.6796      2.00000
    297      -0.6796      2.00000
    298      -0.6562      2.00000
    299      -0.6527      2.00000
    300      -0.6527      2.00000
    301      -0.6122      2.00000
    302      -0.6044      2.00000
    303      -0.6044      2.00000
    304      -0.5424      2.00000
    305      -0.5424      2.00000
    306      -0.5220      2.00000
    307      -0.5220      2.00000
    308      -0.4986      2.00000
    309      -0.4986      2.00000
    310      -0.4761      2.00000
    311      -0.4529      2.00000
    312      -0.4360      2.00000
    313      -0.4360      2.00000
    314      -0.3944      2.00000
    315      -0.3855      2.00000
    316      -0.3666      2.00000
    317      -0.3666      2.00000
    318      -0.3485      2.00000
    319      -0.3485      2.00000
    320      -0.3097      2.00000
    321      -0.3097      2.00000
    322      -0.2666      2.00000
    323      -0.2666      2.00000
    324      -0.1932      2.00000
    325      -0.1807      2.00000
    326      -0.1807      2.00000
    327      -0.1413      2.00000
    328      -0.1269      2.00000
    329      -0.1269      2.00000
    330      -0.1059      2.00000
    331      -0.0923      2.00000
    332      -0.0923      2.00000
    333      -0.0531      2.00000
    334      -0.0531      2.00000
    335      -0.0396      2.00000
    336       0.0044      2.00000
    337       0.0138      2.00000
    338       0.0138      2.00000
    339       0.0625      2.00000
    340       0.0625      2.00000
    341       0.0779      2.00000
    342       0.0926      2.00000
    343       0.0926      2.00000
    344       0.1262      2.00000
    345       0.1527      2.00000
    346       0.1583      2.00000
    347       0.1583      2.00000
    348       0.1723      2.00000
    349       0.1723      2.00000
    350       0.1886      2.00000
    351       0.2103      2.00000
    352       0.2769      2.00000
    353       0.2769      2.00000
    354       0.2878      2.00000
    355       0.3236      2.00000
    356       0.3236      2.00000
    357       0.3374      2.00000
    358       0.3881      2.00000
    359       0.3881      2.00000
    360       0.4371      2.00000
    361       0.4371      2.00000
    362       0.5575      2.00000
    363       0.6870      2.00000
    364       0.6870      2.00000
    365       0.7023      2.00000
    366       0.7023      2.00000
    367       0.7030      2.00000
    368       0.7592      2.00000
    369       0.7592      2.00000
    370       0.8375      2.00000
    371       0.8375      2.00000
    372       0.8864      2.00000
    373       0.9410      2.00000
    374       0.9410      2.00000
    375       0.9955      2.00000
    376       1.0401      2.00000
    377       1.0401      2.00000
    378       1.0634      2.00000
    379       1.0860      2.00000
    380       1.0860      2.00000
    381       1.0868      2.00000
    382       1.1306      2.00000
    383       1.1306      2.00000
    384       1.1765      2.00000
    385       1.1766      2.00000
    386       1.1827      2.00000
    387       1.2081      2.00000
    388       1.2238      2.00000
    389       1.2238      2.00000
    390       1.2380      2.00000
    391       1.2608      2.00000
    392       1.2608      2.00000
    393       1.2937      2.00000
    394       1.2937      2.00000
    395       1.3272      2.00000
    396       1.3533      2.00000
    397       1.3533      2.00000
    398       1.3855      2.00000
    399       1.3931      2.00000
    400       1.3931      2.00000
    401       1.4151      2.00000
    402       1.4151      2.00000
    403       1.4483      2.00000
    404       1.4498      2.00000
    405       1.4498      2.00000
    406       1.4638      2.00000
    407       1.4966      2.00000
    408       1.4966      2.00000
    409       1.5231      2.00000
    410       1.5232      2.00000
    411       1.5232      2.00000
    412       1.5685      2.00000
    413       1.5746      2.00000
    414       1.5746      2.00000
    415       1.6074      2.00000
    416       1.6271      2.00000
    417       1.6271      2.00000
    418       1.6506      2.00000
    419       1.6517      2.00000
    420       1.6517      2.00000
    421       1.7261      2.00000
    422       1.7261      2.00000
    423       1.7287      2.00000
    424       1.8315      2.00000
    425       1.8868      2.00000
    426       1.8868      2.00000
    427       1.9334      2.00000
    428       1.9334      2.00000
    429       1.9549      2.00000
    430       3.0122      2.00000
    431       3.0122      2.00000
    432       3.1070      2.00000
    433       7.0309      0.00000
    434       7.6974      0.00000
    435       7.8893      0.00000
    436       8.0808      0.00000
    437       8.2626      0.00000
    438       8.3066      0.00000
    439       8.3066      0.00000
    440       8.4475      0.00000
    441       8.4549      0.00000
    442       8.4554      0.00000
    443       8.5179      0.00000
    444       8.5188      0.00000
    445       8.5197      0.00000
    446       8.5292      0.00000
    447       8.5531      0.00000
    448       8.5993      0.00000
    449       8.6262      0.00000
    450       8.6272      0.00000
    451       8.6788      0.00000
    452       8.7592      0.00000
    453       8.7607      0.00000
    454       8.7623      0.00000
    455       8.8475      0.00000
    456       8.8483      0.00000
    457       8.8499      0.00000
    458       8.9160      0.00000
    459       8.9182      0.00000
    460       8.9355      0.00000
    461       8.9387      0.00000
    462       8.9418      0.00000
    463       8.9475      0.00000
    464       8.9819      0.00000
    465       8.9833      0.00000
    466       9.0237      0.00000
    467       9.0388      0.00000
    468       9.0426      0.00000
    469       9.1014      0.00000
    470       9.1056      0.00000
    471       9.1222      0.00000
    472       9.1461      0.00000
    473       9.1508      0.00000
    474       9.1713      0.00000
    475       9.1784      0.00000
    476       9.2135      0.00000
    477       9.2318      0.00000
    478       9.2395      0.00000
    479       9.2449      0.00000
    480       9.2534      0.00000
    481       9.2635      0.00000
    482       9.2979      0.00000
    483       9.3198      0.00000
    484       9.3610      0.00000
    485       9.3675      0.00000
    486       9.3826      0.00000
    487       9.3988      0.00000
    488       9.4077      0.00000
    489       9.4242      0.00000
    490       9.4417      0.00000
    491       9.4534      0.00000
    492       9.4828      0.00000
    493       9.4949      0.00000
    494       9.5022      0.00000
    495       9.5271      0.00000
    496       9.5421      0.00000
    497       9.5465      0.00000
    498       9.5620      0.00000
    499       9.5803      0.00000
    500       9.6024      0.00000
    501       9.6065      0.00000
    502       9.6189      0.00000
    503       9.6405      0.00000
    504       9.6652      0.00000
    505       9.6790      0.00000
    506       9.7136      0.00000
    507       9.7379      0.00000
    508       9.7540      0.00000
    509       9.7655      0.00000
    510       9.7801      0.00000
    511       9.8251      0.00000
    512       9.8415      0.00000
    513       9.8681      0.00000
    514       9.8936      0.00000
    515       9.9178      0.00000
    516       9.9370      0.00000
    517       9.9701      0.00000
    518       9.9996      0.00000
    519      10.0144      0.00000
    520      10.0703      0.00000
    521      10.1127      0.00000
    522      10.1754      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2723      2.00000
      2     -36.2515      2.00000
      3     -36.2135      2.00000
      4     -36.2032      2.00000
      5     -36.1972      2.00000
      6     -36.0808      2.00000
      7     -36.0500      2.00000
      8     -36.0182      2.00000
      9     -36.0155      2.00000
     10     -36.0155      2.00000
     11     -35.9804      2.00000
     12     -35.9778      2.00000
     13     -35.9778      2.00000
     14     -35.9692      2.00000
     15     -35.8934      2.00000
     16     -35.8907      2.00000
     17     -35.8906      2.00000
     18     -35.8564      2.00000
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    166     -15.2605      2.00000
    167     -15.2531      2.00000
    168     -15.2317      2.00000
    169     -15.2189      2.00000
    170     -15.2042      2.00000
    171     -15.1926      2.00000
    172     -15.1848      2.00000
    173     -15.1777      2.00000
    174     -15.1659      2.00000
    175     -15.1152      2.00000
    176     -15.1088      2.00000
    177     -15.0978      2.00000
    178     -15.0820      2.00000
    179     -15.0757      2.00000
    180     -15.0583      2.00000
    181     -15.0428      2.00000
    182     -15.0302      2.00000
    183     -15.0177      2.00000
    184     -14.9906      2.00000
    185     -14.9817      2.00000
    186     -14.9754      2.00000
    187     -14.9669      2.00000
    188     -14.9626      2.00000
    189     -14.8838      2.00000
    190     -14.8769      2.00000
    191     -14.8591      2.00000
    192     -14.8464      2.00000
    193     -14.8330      2.00000
    194     -14.8226      2.00000
    195     -14.8148      2.00000
    196     -14.7026      2.00000
    197     -13.8949      2.00000
    198     -10.8803      2.00000
    199      -5.3515      2.00000
    200      -5.2711      2.00000
    201      -5.1954      2.00000
    202      -5.1754      2.00000
    203      -5.1254      2.00000
    204      -5.0896      2.00000
    205      -5.0592      2.00000
    206      -5.0295      2.00000
    207      -5.0027      2.00000
    208      -4.9844      2.00000
    209      -4.9008      2.00000
    210      -4.8863      2.00000
    211      -4.8699      2.00000
    212      -4.7868      2.00000
    213      -4.7611      2.00000
    214      -4.7103      2.00000
    215      -4.6189      2.00000
    216      -4.5614      2.00000
    217      -3.4922      2.00000
    218      -3.4364      2.00000
    219      -3.3623      2.00000
    220      -3.2602      2.00000
    221      -3.2342      2.00000
    222      -3.2130      2.00000
    223      -3.1679      2.00000
    224      -3.1520      2.00000
    225      -3.1203      2.00000
    226      -3.0907      2.00000
    227      -3.0528      2.00000
    228      -3.0460      2.00000
    229      -3.0347      2.00000
    230      -3.0101      2.00000
    231      -2.9871      2.00000
    232      -2.9758      2.00000
    233      -2.9590      2.00000
    234      -2.9525      2.00000
    235      -2.8961      2.00000
    236      -2.8874      2.00000
    237      -2.8544      2.00000
    238      -2.8373      2.00000
    239      -2.8264      2.00000
    240      -2.7999      2.00000
    241      -2.7818      2.00000
    242      -2.7632      2.00000
    243      -2.7501      2.00000
    244      -2.7282      2.00000
    245      -2.7077      2.00000
    246      -2.6955      2.00000
    247      -2.6786      2.00000
    248      -2.6626      2.00000
    249      -2.6454      2.00000
    250      -2.6308      2.00000
    251      -2.6192      2.00000
    252      -2.6066      2.00000
    253      -2.5838      2.00000
    254      -2.5744      2.00000
    255      -2.5629      2.00000
    256      -2.5443      2.00000
    257      -2.5276      2.00000
    258      -2.5021      2.00000
    259      -2.4824      2.00000
    260      -2.4736      2.00000
    261      -2.4416      2.00000
    262      -2.4287      2.00000
    263      -2.3922      2.00000
    264      -2.3839      2.00000
    265      -2.3794      2.00000
    266      -2.3490      2.00000
    267      -2.2967      2.00000
    268      -2.2750      2.00000
    269      -2.2501      2.00000
    270      -2.2096      2.00000
    271      -2.1873      2.00000
    272      -2.1569      2.00000
    273      -2.0611      2.00000
    274      -1.9436      2.00000
    275      -1.5544      2.00000
    276      -1.2393      2.00000
    277      -1.2068      2.00000
    278      -1.1184      2.00000
    279      -1.1017      2.00000
    280      -1.0686      2.00000
    281      -1.0264      2.00000
    282      -0.9923      2.00000
    283      -0.9505      2.00000
    284      -0.9326      2.00000
    285      -0.8946      2.00000
    286      -0.8550      2.00000
    287      -0.8388      2.00000
    288      -0.8316      2.00000
    289      -0.8085      2.00000
    290      -0.7786      2.00000
    291      -0.7673      2.00000
    292      -0.7539      2.00000
    293      -0.7228      2.00000
    294      -0.7066      2.00000
    295      -0.7010      2.00000
    296      -0.6837      2.00000
    297      -0.6798      2.00000
    298      -0.6727      2.00000
    299      -0.6334      2.00000
    300      -0.6263      2.00000
    301      -0.6228      2.00000
    302      -0.5957      2.00000
    303      -0.5803      2.00000
    304      -0.5651      2.00000
    305      -0.5427      2.00000
    306      -0.5187      2.00000
    307      -0.5059      2.00000
    308      -0.4981      2.00000
    309      -0.4815      2.00000
    310      -0.4709      2.00000
    311      -0.4537      2.00000
    312      -0.4281      2.00000
    313      -0.4180      2.00000
    314      -0.4076      2.00000
    315      -0.3913      2.00000
    316      -0.3709      2.00000
    317      -0.3632      2.00000
    318      -0.3395      2.00000
    319      -0.3246      2.00000
    320      -0.3158      2.00000
    321      -0.3068      2.00000
    322      -0.2777      2.00000
    323      -0.2623      2.00000
    324      -0.2492      2.00000
    325      -0.2258      2.00000
    326      -0.2085      2.00000
    327      -0.1969      2.00000
    328      -0.1765      2.00000
    329      -0.1575      2.00000
    330      -0.1413      2.00000
    331      -0.1241      2.00000
    332      -0.1016      2.00000
    333      -0.0869      2.00000
    334      -0.0607      2.00000
    335      -0.0490      2.00000
    336      -0.0410      2.00000
    337      -0.0373      2.00000
    338      -0.0041      2.00000
    339       0.0016      2.00000
    340       0.0244      2.00000
    341       0.0547      2.00000
    342       0.0799      2.00000
    343       0.0979      2.00000
    344       0.1084      2.00000
    345       0.1306      2.00000
    346       0.1432      2.00000
    347       0.1555      2.00000
    348       0.1627      2.00000
    349       0.1959      2.00000
    350       0.2096      2.00000
    351       0.2348      2.00000
    352       0.2800      2.00000
    353       0.3117      2.00000
    354       0.3194      2.00000
    355       0.3460      2.00000
    356       0.3829      2.00000
    357       0.3983      2.00000
    358       0.4260      2.00000
    359       0.4447      2.00000
    360       0.4766      2.00000
    361       0.5555      2.00000
    362       0.5770      2.00000
    363       0.6354      2.00000
    364       0.6522      2.00000
    365       0.6664      2.00000
    366       0.6802      2.00000
    367       0.7083      2.00000
    368       0.7821      2.00000
    369       0.8051      2.00000
    370       0.8425      2.00000
    371       0.8898      2.00000
    372       0.9310      2.00000
    373       0.9570      2.00000
    374       0.9583      2.00000
    375       0.9961      2.00000
    376       1.0003      2.00000
    377       1.0262      2.00000
    378       1.0390      2.00000
    379       1.0510      2.00000
    380       1.0858      2.00000
    381       1.0956      2.00000
    382       1.1281      2.00000
    383       1.1340      2.00000
    384       1.1490      2.00000
    385       1.1645      2.00000
    386       1.1822      2.00000
    387       1.1823      2.00000
    388       1.1986      2.00000
    389       1.2340      2.00000
    390       1.2495      2.00000
    391       1.2554      2.00000
    392       1.2745      2.00000
    393       1.2879      2.00000
    394       1.3025      2.00000
    395       1.3108      2.00000
    396       1.3353      2.00000
    397       1.3448      2.00000
    398       1.3516      2.00000
    399       1.3700      2.00000
    400       1.3814      2.00000
    401       1.3836      2.00000
    402       1.3994      2.00000
    403       1.4093      2.00000
    404       1.4260      2.00000
    405       1.4461      2.00000
    406       1.4624      2.00000
    407       1.4714      2.00000
    408       1.4784      2.00000
    409       1.4910      2.00000
    410       1.5071      2.00000
    411       1.5306      2.00000
    412       1.5451      2.00000
    413       1.5731      2.00000
    414       1.5906      2.00000
    415       1.6098      2.00000
    416       1.6283      2.00000
    417       1.6330      2.00000
    418       1.6460      2.00000
    419       1.6645      2.00000
    420       1.6751      2.00000
    421       1.6929      2.00000
    422       1.7236      2.00000
    423       1.7518      2.00000
    424       1.7580      2.00000
    425       1.8553      2.00000
    426       1.8746      2.00000
    427       1.8910      2.00000
    428       1.9221      2.00000
    429       1.9982      2.00000
    430       2.9281      2.00000
    431       2.9824      2.00000
    432       3.1155      2.00000
    433       7.5319      0.00000
    434       8.0152      0.00000
    435       8.0469      0.00000
    436       8.0894      0.00000
    437       8.2867      0.00000
    438       8.3182      0.00000
    439       8.3311      0.00000
    440       8.3586      0.00000
    441       8.3901      0.00000
    442       8.4450      0.00000
    443       8.4907      0.00000
    444       8.4995      0.00000
    445       8.5447      0.00000
    446       8.5591      0.00000
    447       8.6088      0.00000
    448       8.6254      0.00000
    449       8.6716      0.00000
    450       8.6899      0.00000
    451       8.7261      0.00000
    452       8.7604      0.00000
    453       8.7688      0.00000
    454       8.7796      0.00000
    455       8.8007      0.00000
    456       8.8045      0.00000
    457       8.8415      0.00000
    458       8.8473      0.00000
    459       8.8765      0.00000
    460       8.8790      0.00000
    461       8.9158      0.00000
    462       8.9470      0.00000
    463       8.9632      0.00000
    464       8.9835      0.00000
    465       9.0157      0.00000
    466       9.0193      0.00000
    467       9.0483      0.00000
    468       9.0762      0.00000
    469       9.0877      0.00000
    470       9.1100      0.00000
    471       9.1253      0.00000
    472       9.1369      0.00000
    473       9.1548      0.00000
    474       9.1826      0.00000
    475       9.1942      0.00000
    476       9.2017      0.00000
    477       9.2243      0.00000
    478       9.2348      0.00000
    479       9.2431      0.00000
    480       9.2510      0.00000
    481       9.2651      0.00000
    482       9.2684      0.00000
    483       9.2960      0.00000
    484       9.3029      0.00000
    485       9.3081      0.00000
    486       9.3284      0.00000
    487       9.3318      0.00000
    488       9.3544      0.00000
    489       9.3644      0.00000
    490       9.3794      0.00000
    491       9.3979      0.00000
    492       9.4218      0.00000
    493       9.4283      0.00000
    494       9.4359      0.00000
    495       9.4713      0.00000
    496       9.4909      0.00000
    497       9.5057      0.00000
    498       9.5305      0.00000
    499       9.5402      0.00000
    500       9.5591      0.00000
    501       9.5776      0.00000
    502       9.5852      0.00000
    503       9.6068      0.00000
    504       9.6303      0.00000
    505       9.6446      0.00000
    506       9.6712      0.00000
    507       9.6955      0.00000
    508       9.7037      0.00000
    509       9.7240      0.00000
    510       9.7555      0.00000
    511       9.7753      0.00000
    512       9.8085      0.00000
    513       9.8305      0.00000
    514       9.8374      0.00000
    515       9.8876      0.00000
    516       9.9261      0.00000
    517       9.9601      0.00000
    518       9.9692      0.00000
    519       9.9907      0.00000
    520      10.0276      0.00000
    521      10.0776      0.00000
    522      10.1365      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
 12.415 -15.125   0.023  -0.067  -0.043  -0.029   0.084   0.054
-15.125  18.446  -0.029   0.085   0.055   0.037  -0.107  -0.069
  0.023  -0.029  -8.618   0.026   0.020  10.379  -0.035  -0.027
 -0.067   0.085   0.026  -8.696  -0.053  -0.035  10.484   0.070
 -0.043   0.055   0.020  -0.053  -8.647  -0.027   0.070  10.419
 -0.029   0.037  10.379  -0.035  -0.027 -12.354   0.047   0.036
  0.084  -0.107  -0.035  10.484   0.070   0.047 -12.494  -0.095
  0.054  -0.069  -0.027   0.070  10.419   0.036  -0.095 -12.407
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.086   0.254   0.165  -0.037   0.111   0.072
  0.523   0.138  -0.081   0.236   0.153  -0.020   0.061   0.040
 -0.086  -0.081   2.212  -0.039  -0.043   0.263  -0.037  -0.030
  0.254   0.236  -0.039   2.382   0.112  -0.037   0.380   0.079
  0.165   0.153  -0.043   0.112   2.263  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.037  -0.030   0.036  -0.011  -0.009
  0.111   0.061  -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  -16761.61569-16761.59844-15978.72989    -0.00920    -0.00540    -0.00020
  Hartree  5660.14490  5660.15716  5985.90105    -0.00483    -0.00284     0.00157
  E(xc)   -4053.53913 -4053.53924 -4049.43730    -0.00014    -0.00000     0.00001
  Local   -2150.43498 -2150.46736 -3186.64472     0.01097     0.00800    -0.00153
  n-local -2180.17503 -2180.17458 -2191.49423     0.00187    -0.00013    -0.00029
  augment  1163.73353  1163.73573  1163.12640     0.00034     0.00004     0.00003
  Kinetic 15132.21349 15132.21185 15064.38113    -0.00027     0.00034     0.00044
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.65117   -35.65315   -38.87583    -0.00127     0.00001     0.00004
  in kB     -34.86232   -34.86425   -38.01563    -0.00124     0.00001     0.00004
  external pressure =      -35.91 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
 -----------------------------------------------------------------------------------------------
   0.950E+02 0.488E+01 0.107E+03   -.113E+03 0.451E+01 -.134E+03   0.175E+02 -.937E+01 0.271E+02   0.105E-03 -.142E-04 0.126E-03
   0.951E+02 0.248E+01 0.100E+03   -.113E+03 0.711E+01 -.126E+03   0.175E+02 -.957E+01 0.260E+02   0.955E-04 0.569E-05 0.374E-03
   0.100E+03 0.935E+01 0.111E+03   -.119E+03 -.130E+01 -.139E+03   0.189E+02 -.802E+01 0.279E+02   0.127E-03 0.115E-04 -.186E-03
   -.888E+02 -.342E+01 -.106E+03   0.106E+03 -.652E+01 0.135E+03   -.171E+02 0.992E+01 -.282E+02   -.104E-03 0.280E-04 0.104E-03
   -.983E+02 -.479E+01 -.110E+03   0.116E+03 -.438E+01 0.136E+03   -.181E+02 0.915E+01 -.260E+02   -.112E-03 -.298E-04 -.375E-03
   -.899E+02 -.477E+00 -.985E+02   0.106E+03 -.101E+02 0.126E+03   -.164E+02 0.106E+02 -.271E+02   -.118E-03 0.396E-04 -.404E-04
   -.518E+02 0.799E+02 0.107E+03   0.524E+02 -.997E+02 -.134E+03   -.617E+00 0.198E+02 0.271E+02   -.436E-04 0.103E-03 0.131E-03
   -.497E+02 0.811E+02 0.100E+03   0.501E+02 -.101E+03 -.126E+03   -.448E+00 0.199E+02 0.260E+02   -.546E-04 0.842E-04 0.374E-03
   -.581E+02 0.820E+02 0.111E+03   0.606E+02 -.102E+03 -.139E+03   -.249E+01 0.204E+02 0.279E+02   -.704E-04 0.104E-03 -.177E-03
   0.474E+02 -.752E+02 -.106E+03   -.473E+02 0.950E+02 0.135E+03   -.562E-01 -.197E+02 -.282E+02   0.271E-04 -.108E-03 0.966E-04
   0.533E+02 -.828E+02 -.110E+03   -.544E+02 0.103E+03 0.136E+03   0.111E+01 -.202E+02 -.260E+02   0.810E-04 -.852E-04 -.381E-03
   0.453E+02 -.776E+02 -.985E+02   -.444E+02 0.971E+02 0.126E+03   -.967E+00 -.195E+02 -.271E+02   0.206E-04 -.124E-03 -.364E-04
   -.433E+02 -.848E+02 0.107E+03   0.602E+02 0.952E+02 -.134E+03   -.168E+02 -.104E+02 0.271E+02   -.637E-04 -.831E-04 0.127E-03
   -.454E+02 -.836E+02 0.100E+03   0.625E+02 0.939E+02 -.126E+03   -.170E+02 -.103E+02 0.260E+02   -.425E-04 -.861E-04 0.374E-03
   -.419E+02 -.913E+02 0.111E+03   0.584E+02 0.104E+03 -.139E+03   -.164E+02 -.123E+02 0.279E+02   -.564E-04 -.120E-03 -.182E-03
   0.414E+02 0.786E+02 -.106E+03   -.586E+02 -.885E+02 0.135E+03   0.171E+02 0.982E+01 -.282E+02   0.782E-04 0.704E-04 0.110E-03
   0.450E+02 0.876E+02 -.110E+03   -.620E+02 -.987E+02 0.136E+03   0.170E+02 0.111E+02 -.260E+02   0.320E-04 0.114E-03 -.383E-03
   0.445E+02 0.781E+02 -.985E+02   -.619E+02 -.870E+02 0.126E+03   0.173E+02 0.890E+01 -.271E+02   0.882E-04 0.781E-04 -.309E-04
   -.940E+02 -.291E+01 0.105E+03   0.111E+03 -.679E+01 -.132E+03   -.170E+02 0.967E+01 0.267E+02   -.129E-03 0.380E-04 0.125E-03
   -.735E+02 0.337E+01 0.923E+02   0.888E+02 -.142E+02 -.120E+03   -.153E+02 0.108E+02 0.275E+02   -.480E-04 -.112E-04 -.109E-04
   -.929E+02 -.771E+01 0.112E+03   0.111E+03 -.130E+01 -.140E+03   -.178E+02 0.898E+01 0.276E+02   -.142E-03 0.856E-05 0.162E-03
   0.901E+02 0.241E+01 -.102E+03   -.107E+03 0.790E+01 0.130E+03   0.167E+02 -.103E+02 -.276E+02   0.994E-04 -.169E-04 -.158E-03
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 -----------------------------------------------------------------------------------------------
   0.452E-04 -.485E-03 -.117E+03   0.510E-13 0.139E-13 0.639E-13   -.572E-05 0.420E-03 0.117E+03   -.309E-04 0.259E-04 0.232E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84214      0.68273      0.42279        -0.056241      0.019158     -0.100059
      2.85018      0.68361      7.32517        -0.059950      0.020430     -0.098621
      2.76833      0.63889     14.28469        -0.062454      0.026086     -0.085400
      1.90320      7.56852      6.37044         0.040525     -0.027418      0.095657
      1.90417      7.60963     13.25330         0.065854     -0.027570      0.086384
      1.87597      7.54852     20.20787         0.043235     -0.023636      0.100866
      7.53983      2.12001      0.42279         0.011522     -0.058317     -0.100034
      7.53506      2.12650      7.32517         0.012282     -0.062126     -0.098612
      7.61469      2.07799     14.28470         0.008630     -0.067131     -0.085389
     -2.73005      6.13638      6.37045         0.003475      0.048793      0.095648
     -2.76614      6.11667     13.25328        -0.009050      0.070815      0.086397
     -2.69912      6.12280     20.20787        -0.001150      0.049238      0.100852
      3.94627      5.46969      0.42279         0.044725      0.039122     -0.100054
      3.94301      5.46229      7.32518         0.047679      0.041702     -0.098637
      3.94522      5.55552     14.28470         0.053831      0.041033     -0.085384
      0.82685      2.83992      6.37045        -0.043989     -0.021376      0.095632
      0.86195      2.81851     13.25328        -0.056789     -0.043251      0.086406
      0.82314      2.87351     20.20787        -0.042074     -0.025632      0.100906
      1.92465      7.57817      3.87131         0.052210     -0.022995     -0.099362
      1.76658      7.53663     10.74718         0.048189     -0.029012     -0.106601
      1.94388      7.59979     17.71010         0.053864     -0.022883     -0.099068
      2.88877      0.71503      2.92024        -0.039049      0.028306      0.102922
      2.92125      0.72332      9.82465        -0.042128      0.023663      0.103309
      2.96062      0.75723     16.77322        -0.035922      0.027199      0.110597
     -2.74913      6.15012      3.87132        -0.006186      0.056716     -0.099381
     -2.63409      6.03399     10.74716         0.000992      0.056241     -0.106575
     -2.77747      6.15596     17.71009        -0.007121      0.058119     -0.099079
      7.48853      2.14422      2.92023        -0.004968     -0.047963      0.102936
      7.46513      2.16821      9.82465         0.000547     -0.048310      0.103305
      7.41605      2.18537     16.77322        -0.005590     -0.044729      0.110592
      0.82448      2.81652      3.87132        -0.046026     -0.033697     -0.099370
      0.86753      2.97422     10.74716        -0.049200     -0.027253     -0.106570
      0.83360      2.78907     17.71010        -0.046732     -0.035173     -0.098998
      3.95094      5.41315      2.92024         0.044020      0.019663      0.102942
      3.94187      5.38086      9.82465         0.041545      0.024653      0.103305
      3.95155      5.32979     16.77323         0.041558      0.017534      0.110590
     -0.85300      4.03107      1.67010         0.077340      0.073309      0.002930
     -0.85770      4.03620      8.56637         0.078086      0.076997      0.000635
     -0.83818      4.01751     15.52152         0.078353      0.072798      0.010805
      5.62559      4.24616      5.11015        -0.077287     -0.073257     -0.002707
      5.65006      4.20615     12.01245        -0.085036     -0.081578     -0.004405
      5.63093      4.23978     18.95994        -0.078847     -0.073726      0.003662
      1.71157      5.51815      1.67009        -0.102147      0.030329      0.002940
      1.70948      5.51153      8.56638        -0.105724      0.029128      0.000637
      1.71591      5.53780     15.52152        -0.102224      0.031435      0.010820
      3.06208      2.74883      5.11015         0.102098     -0.030303     -0.002711
      3.08449      2.79002     12.01245         0.113168     -0.032827     -0.004438
      3.06494      2.75665     18.95994         0.103283     -0.031417      0.003675
     -0.85856      6.99559      1.67009         0.024786     -0.103610      0.002940
     -0.85177      6.99710      8.56638         0.027625     -0.106106      0.000631
     -0.87772      6.98954     15.52152         0.023871     -0.104241      0.010818
      5.64055      1.27743      5.11014        -0.024768      0.103516     -0.002705
      5.59366      1.27625     12.01246        -0.028150      0.114431     -0.004407
      5.63235      1.27599     18.95994        -0.024410      0.105157      0.003656
      5.01717      1.03408      1.63824         0.109664      0.045570     -0.003996
      5.03396      1.03396      8.51531         0.104029      0.050767     -0.011312
      5.01833      1.01930     15.39191         0.110202      0.042649     -0.011279
     -0.23843      7.23983      5.10280        -0.108902     -0.043637     -0.003216
     -0.30499      7.24095     12.10855        -0.106994     -0.050948      0.013667
     -0.24095      7.23658     18.91553        -0.105886     -0.047128      0.001514
      6.14803      3.82795      1.63824        -0.094300      0.072199     -0.003998
      6.13974      3.84254      8.51530        -0.096044      0.064738     -0.011280
      6.16026      3.83636     15.39189        -0.092085      0.074133     -0.011283
     -1.37459      4.44601      5.10280         0.092247     -0.072504     -0.003218
     -1.34227      4.38781     12.10857         0.097573     -0.067155      0.013666
     -1.37051      4.44545     18.91554         0.093759     -0.068133      0.001506
      3.16304      3.41037      1.63825        -0.015386     -0.117778     -0.003997
      3.15453      3.39589      8.51530        -0.008039     -0.115490     -0.011277
      3.14962      3.41677     15.39188        -0.018116     -0.116767     -0.011264
      1.61301      4.85897      5.10280         0.016659      0.116092     -0.003208
      1.64726      4.91606     12.10857         0.009361      0.118089      0.013661
      1.61146      4.86279     18.91553         0.012141      0.115289      0.001524
     -4.77608      8.27241      1.89228         0.000003      0.000003      0.015545
      4.77608      8.27240      8.85798        -0.000009     -0.000004      0.057931
      4.77607      8.27241     15.88908         0.000002     -0.000007      0.008191
      4.77608      8.27241      5.34213        -0.000011     -0.000005      0.010255
     -4.77608      8.27241     11.69222        -0.000004     -0.000017     -0.032694
      0.00000      0.00000     19.18953        -0.000008     -0.000010      0.012354
      1.19865      2.07690      1.65904        -0.002647      0.004146      0.001602
      1.18553      2.03986      8.61810        -0.005437      0.002150      0.006329
      1.17573      2.04403     15.44005        -0.000505      0.000322     -0.007137
      3.57631      6.19749      5.13439         0.002547     -0.003618      0.002077
      3.64894      6.37933     11.99212         0.007925      0.001087     -0.001572
      3.57906      6.19175     18.91791         0.002070     -0.004613     -0.003942
      2.37811      8.27202      1.65904        -0.002267     -0.004349      0.001592
      7.19282      0.00677      8.61810         0.000870     -0.005776      0.006331
      2.41801      8.26862     15.44006        -0.000025     -0.000599     -0.007140
     -2.37926      8.27084      5.13439         0.001855      0.004019      0.002088
     -2.57305      8.24283     11.99212        -0.004908      0.006324     -0.001568
      2.40041      0.00369     18.91791         0.002981      0.004097     -0.003944
     -3.57676      6.19590      1.65904         0.004923      0.000222      0.001603
      5.94989      6.22576      8.61810         0.004584      0.003650      0.006324
     -3.59376      6.23217     15.44005         0.000532      0.000294     -0.007145
     -1.19704      2.07649      5.13439        -0.004420     -0.000400      0.002085
     -1.07590      1.92266     11.99212        -0.003024     -0.007406     -0.001571
      8.34876      2.07697     18.91791        -0.005035      0.000536     -0.003948
      0.00000      5.51495      6.88570        -0.000016     -0.000018      0.015417
      0.00000      5.51495     13.76912        -0.000007     -0.000006     -0.006083
      0.00000      5.51494     20.66776        -0.000003      0.000014      0.004481
      4.77607      2.75746      6.83902         0.000006      0.000006      0.003865
      4.77607      2.75748     13.68046        -0.000000     -0.000008     -0.012250
      4.77608      2.75746     20.64281         0.000003      0.000007     -0.008044
      4.77608      2.75747      3.40120         0.000001      0.000003      0.007610
      4.77607      2.75748     10.29846        -0.000001     -0.000014      0.010338
      4.77608      2.75749     17.17025        -0.000015     -0.000021      0.003763
      0.00000      5.51494      3.39039        -0.000007     -0.000005     -0.000134
     -0.00001      5.51492     10.33257         0.000011      0.000024     -0.005943
     -0.00000      5.51495     17.18532        -0.000003     -0.000020     -0.004727
      3.66775      0.25055      1.66387        -0.003290     -0.007919     -0.000957
      3.68495      0.25254      8.56507        -0.000054     -0.006390      0.000788
      3.66445      0.24873     15.48324        -0.002763     -0.009651     -0.002838
      1.11243      8.02160      5.12078         0.002816      0.007868      0.003694
      1.03957      8.01913     12.03026        -0.000536      0.007527      0.002579
      1.10786      8.02197     18.94482         0.003580      0.008242      0.000249
      7.50130      3.05108      1.66387         0.008534      0.001124     -0.000952
      7.49098      3.06498      8.56506         0.005593      0.003154      0.000790
      7.50453      3.04915     15.48324         0.009819      0.002494     -0.002839
     -2.72704      5.22501      5.12079        -0.008248     -0.001496      0.003693
     -2.68848      5.16315     12.03026        -0.006238     -0.004359      0.002610
     -2.72508      5.22086     18.94482        -0.008959     -0.001030      0.000257
      3.15920      4.97078      1.66387        -0.005244      0.006810     -0.000973
      3.15231      4.95488      8.56507        -0.005490      0.003229      0.000806
      3.15925      4.97455     15.48324        -0.007075      0.007207     -0.002845
      1.61461      3.29821      5.12079         0.005401     -0.006321      0.003686
      1.64889      3.36254     12.03026         0.006883     -0.003217      0.002595
      1.61722      3.30199     18.94482         0.005354     -0.007301      0.000100
      4.77608      8.27240      6.32267         0.000000      0.000003     -0.018862
      4.77608      8.27241     16.86636        -0.000002     -0.000001     -0.013732
     -4.77608      8.27241     20.16804        -0.000002     -0.000001     -0.025738
     -4.77607      8.27241      2.87129        -0.000002      0.000003     -0.010819
     -4.77607      8.27240      9.88016        -0.000004     -0.000001     -0.034273
 -----------------------------------------------------------------------------------
    total drift:                                0.000009     -0.000039     -0.004012


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -925.99340818 eV

  energy  without entropy=     -925.99340818  energy(sigma->0) =     -925.99340818
 


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


    POTLOK:  cpu time    0.04: real time    0.05


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


 stress matrix after NEB project (eV)
    -35.65117     -0.00127      0.00004
     -0.00127    -35.65315      0.00001
      0.00004      0.00001    -38.87583
  FORCES: max atom, RMS     0.120531    0.084996
  FORCE total and by dimension    0.972823    0.118089
  Stress total and by dimension   63.666974   38.875835
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.183E-01   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    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   :      61189.75 KBytes
  max/ min on nodes  :       5728.62       4774.69

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   45.16: real time   45.49


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: 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    1.89

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.7542722E-02  (-0.2010499E+00)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8097798 magnetization 

 Broyden mixing:
  rms(total) = 0.11558E+00    rms(broyden)= 0.11554E+00
  rms(prec ) = 0.11603E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.39875571
  -Hartree energ DENC   =    -17293.03967830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.86382864
  PAW double counting   =    102483.41748961  -102479.05797317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8031.01523975
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00095059 eV

  energy without entropy =     -926.00095059  energy(sigma->0) =     -926.00095059


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




----------------------------------------- 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    0.70: 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    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  4178
 total energy-change (2. order) :-0.3652850E-02  (-0.6030882E-02)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8226067 magnetization 

 Broyden mixing:
  rms(total) = 0.20993E-01    rms(broyden)= 0.20932E-01
  rms(prec ) = 0.22015E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1215
  1.1215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.39875571
  -Hartree energ DENC   =    -17289.08813838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58943086
  PAW double counting   =    102023.36915813  -102019.00286570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.70281071
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00460344 eV

  energy without entropy =     -926.00460344  energy(sigma->0) =     -926.00460344


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




----------------------------------------- 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    0.72
    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    1.26: real time    1.27

 eigenvalue-minimisations  :  4191
 total energy-change (2. order) : 0.1353644E-02  (-0.2757364E-03)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8137552 magnetization 

 Broyden mixing:
  rms(total) = 0.88567E-02    rms(broyden)= 0.88447E-02
  rms(prec ) = 0.92632E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4174
  1.0304  1.8044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.39875571
  -Hartree energ DENC   =    -17288.82446534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59328860
  PAW double counting   =    101945.97931904  -101941.53132170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.05069277
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00324980 eV

  energy without entropy =     -926.00324980  energy(sigma->0) =     -926.00324980


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




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


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

 eigenvalue-minimisations  :  4482
 total energy-change (2. order) : 0.1204481E-03  (-0.1545115E-03)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8045427 magnetization 

 Broyden mixing:
  rms(total) = 0.39333E-02    rms(broyden)= 0.39281E-02
  rms(prec ) = 0.40241E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5101
  1.2274  1.2274  2.0754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.39875571
  -Hartree energ DENC   =    -17288.71531029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60037273
  PAW double counting   =    101892.57848493  -101888.03108385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.26621523
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00312935 eV

  energy without entropy =     -926.00312935  energy(sigma->0) =     -926.00312935


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




----------------------------------------- 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    0.91: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.46

 eigenvalue-minimisations  :  5004
 total energy-change (2. order) : 0.1132912E-04  (-0.1032142E-04)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8064816 magnetization 

 Broyden mixing:
  rms(total) = 0.12479E-02    rms(broyden)= 0.12471E-02
  rms(prec ) = 0.12913E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4534
  2.3556  1.6120  1.0807  0.7654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.39875571
  -Hartree energ DENC   =    -17288.45274777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57916683
  PAW double counting   =    101864.72620289  -101860.13295671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.55340562
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00311802 eV

  energy without entropy =     -926.00311802  energy(sigma->0) =     -926.00311802


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




----------------------------------------- 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    0.93
    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    1.47

 eigenvalue-minimisations  :  5018
 total energy-change (2. order) :-0.3496549E-05  (-0.2540273E-05)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8074384 magnetization 

 Broyden mixing:
  rms(total) = 0.93702E-03    rms(broyden)= 0.93693E-03
  rms(prec ) = 0.96937E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4420
  2.2639  1.5976  0.9986  1.1750  1.1750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.39875571
  -Hartree energ DENC   =    -17288.50605283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58146716
  PAW double counting   =    101855.44854328  -101850.83608108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.52162041
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00312152 eV

  energy without entropy =     -926.00312152  energy(sigma->0) =     -926.00312152


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




----------------------------------------- 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    0.85: real time    0.85
    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    1.39: real time    1.40

 eigenvalue-minimisations  :  4619
 total energy-change (2. order) : 0.9128271E-06  (-0.1340752E-05)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8061728 magnetization 

 Broyden mixing:
  rms(total) = 0.24744E-03    rms(broyden)= 0.24713E-03
  rms(prec ) = 0.25473E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4996
  2.4248  2.1712  0.9496  1.0526  1.1998  1.1998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.39875571
  -Hartree energ DENC   =    -17288.62944458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59042973
  PAW double counting   =    101858.21915694  -101853.60296655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.41091851
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00312060 eV

  energy without entropy =     -926.00312060  energy(sigma->0) =     -926.00312060


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




----------------------------------------- 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    0.64: real time    0.64
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.18

 eigenvalue-minimisations  :  3234
 total energy-change (2. order) :-0.1097593E-05  (-0.4125722E-06)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8065907 magnetization 

 Broyden mixing:
  rms(total) = 0.25493E-03    rms(broyden)= 0.25491E-03
  rms(prec ) = 0.26749E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5373
  2.9189  2.1033  1.3223  1.3223  1.2099  0.9422  0.9422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.39875571
  -Hartree energ DENC   =    -17288.59832194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58764778
  PAW double counting   =    101857.13383570  -101852.50998767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.44691795
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00312170 eV

  energy without entropy =     -926.00312170  energy(sigma->0) =     -926.00312170


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




----------------------------------------- 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    0.52: 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    1.02: real time    1.03

 eigenvalue-minimisations  :  2639
 total energy-change (2. order) : 0.1841399E-06  (-0.1189089E-06)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8065907 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.39875571
  -Hartree energ DENC   =    -17288.60200144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58805179
  PAW double counting   =    101857.86837983  -101853.24040248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.44777159
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00312152 eV

  energy without entropy =     -926.00312152  energy(sigma->0) =     -926.00312152


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




 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 -71.7560       2 -71.4450       3 -71.4307       4 -71.5647       5 -71.2741
       6 -71.6929       7 -71.7560       8 -71.4450       9 -71.4307      10 -71.5647
      11 -71.2741      12 -71.6929      13 -71.7560      14 -71.4450      15 -71.4307
      16 -71.5647      17 -71.2741      18 -71.6929      19 -71.6751      20 -71.2501
      21 -71.6685      22 -71.7193      23 -71.3209      24 -71.5230      25 -71.6751
      26 -71.2501      27 -71.6685      28 -71.7193      29 -71.3209      30 -71.5230
      31 -71.6751      32 -71.2501      33 -71.6685      34 -71.7193      35 -71.3209
      36 -71.5230      37 -71.9724      38 -71.6052      39 -71.7534      40 -71.8707
      41 -71.4703      42 -71.9049      43 -71.9724      44 -71.6053      45 -71.7534
      46 -71.8707      47 -71.4703      48 -71.9049      49 -71.9724      50 -71.6052
      51 -71.7534      52 -71.8707      53 -71.4703      54 -71.9049      55 -71.9635
      56 -71.5904      57 -71.7132      58 -71.8550      59 -71.3769      60 -71.9089
      61 -71.9635      62 -71.5904      63 -71.7132      64 -71.8550      65 -71.3769
      66 -71.9089      67 -71.9635      68 -71.5904      69 -71.7132      70 -71.8550
      71 -71.3769      72 -71.9089      73 -71.4538      74 -70.4648      75 -71.1207
      76 -71.3177      77 -68.7135      78 -71.4194      79 -44.8812      80 -44.4838
      81 -44.6585      82 -44.7567      83 -43.9496      84 -44.8452      85 -44.8812
      86 -44.4838      87 -44.6585      88 -44.7567      89 -43.9496      90 -44.8452
      91 -44.8812      92 -44.4838      93 -44.6585      94 -44.7567      95 -43.9496
      96 -44.8452      97 -44.9268      98 -44.7289      99 -45.1490     100 -44.8383
     101 -44.7158     102 -45.0697     103 -45.1267     104 -44.6918     105 -45.0988
     106 -45.0756     107 -44.7019     108 -44.9477     109 -86.8080     110 -86.4453
     111 -86.5630     112 -86.6975     113 -86.2998     114 -86.7489     115 -86.8080
     116 -86.4453     117 -86.5630     118 -86.6975     119 -86.2998     120 -86.7489
     121 -86.8080     122 -86.4453     123 -86.5630     124 -86.6975     125 -86.2998
     126 -86.7489     127 -35.9981     128 -35.8296     129 -36.1505     130 -36.1736
     131 -34.0948
 
 
 
 E-fermi :   3.3907     XC(G=0): -10.0093     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2636      2.00000
      2     -36.2426      2.00000
      3     -36.2064      2.00000
      4     -36.1946      2.00000
      5     -36.1884      2.00000
      6     -36.0728      2.00000
      7     -36.0431      2.00000
      8     -36.0091      2.00000
      9     -36.0064      2.00000
     10     -36.0064      2.00000
     11     -35.9716      2.00000
     12     -35.9691      2.00000
     13     -35.9691      2.00000
     14     -35.9626      2.00000
     15     -35.8856      2.00000
     16     -35.8830      2.00000
     17     -35.8830      2.00000
     18     -35.8520      2.00000
     19     -35.8445      2.00000
     20     -35.8111      2.00000
     21     -35.8057      2.00000
     22     -35.7823      2.00000
     23     -35.7793      2.00000
     24     -35.7793      2.00000
     25     -35.6101      2.00000
     26     -35.6068      2.00000
     27     -35.6068      2.00000
     28     -35.0921      2.00000
     29     -35.0844      2.00000
     30     -35.0844      2.00000
     31     -18.5311      2.00000
     32     -18.4841      2.00000
     33     -18.4841      2.00000
     34     -18.4482      2.00000
     35     -18.3921      2.00000
     36     -18.3921      2.00000
     37     -18.3853      2.00000
     38     -18.3161      2.00000
     39     -18.3161      2.00000
     40     -18.2509      2.00000
     41     -18.1965      2.00000
     42     -18.1965      2.00000
     43     -18.1671      2.00000
     44     -18.0982      2.00000
     45     -18.0982      2.00000
     46     -18.0170      2.00000
     47     -17.9212      2.00000
     48     -17.9212      2.00000
     49     -17.7230      2.00000
     50     -17.5543      2.00000
     51     -17.4941      2.00000
     52     -17.4530      2.00000
     53     -17.4530      2.00000
     54     -17.4398      2.00000
     55     -17.4260      2.00000
     56     -17.3951      2.00000
     57     -17.3951      2.00000
     58     -17.3541      2.00000
     59     -17.3449      2.00000
     60     -17.3449      2.00000
     61     -17.3047      2.00000
     62     -17.3047      2.00000
     63     -17.3024      2.00000
     64     -17.2801      2.00000
     65     -17.2683      2.00000
     66     -17.2683      2.00000
     67     -17.2429      2.00000
     68     -17.2335      2.00000
     69     -17.2321      2.00000
     70     -17.2320      2.00000
     71     -17.2028      2.00000
     72     -17.2028      2.00000
     73     -17.1932      2.00000
     74     -17.1504      2.00000
     75     -17.1504      2.00000
     76     -17.1503      2.00000
     77     -17.1378      2.00000
     78     -17.1378      2.00000
     79     -17.1375      2.00000
     80     -17.1094      2.00000
     81     -17.1094      2.00000
     82     -17.1029      2.00000
     83     -17.0948      2.00000
     84     -17.0948      2.00000
     85     -17.0814      2.00000
     86     -17.0757      2.00000
     87     -17.0757      2.00000
     88     -17.0537      2.00000
     89     -17.0537      2.00000
     90     -17.0488      2.00000
     91     -17.0217      2.00000
     92     -17.0217      2.00000
     93     -16.9982      2.00000
     94     -16.9982      2.00000
     95     -16.9969      2.00000
     96     -16.9706      2.00000
     97     -16.9706      2.00000
     98     -16.9685      2.00000
     99     -16.9559      2.00000
    100     -16.9559      2.00000
    101     -16.9444      2.00000
    102     -16.9310      2.00000
    103     -16.9310      2.00000
    104     -16.9203      2.00000
    105     -16.8840      2.00000
    106     -16.8840      2.00000
    107     -16.8717      2.00000
    108     -16.8717      2.00000
    109     -16.8670      2.00000
    110     -16.8546      2.00000
    111     -16.8427      2.00000
    112     -16.8427      2.00000
    113     -16.8212      2.00000
    114     -16.8133      2.00000
    115     -16.8121      2.00000
    116     -16.8121      2.00000
    117     -16.7940      2.00000
    118     -16.7940      2.00000
    119     -16.7486      2.00000
    120     -16.7352      2.00000
    121     -16.7352      2.00000
    122     -16.7122      2.00000
    123     -16.7122      2.00000
    124     -16.6481      2.00000
    125     -16.6424      2.00000
    126     -16.6424      2.00000
    127     -16.6123      2.00000
    128     -16.5411      2.00000
    129     -16.5411      2.00000
    130     -16.3776      2.00000
    131     -16.2704      2.00000
    132     -16.2704      2.00000
    133     -16.2586      2.00000
    134     -16.2573      2.00000
    135     -16.2573      2.00000
    136     -16.2159      2.00000
    137     -16.0731      2.00000
    138     -16.0731      2.00000
    139     -15.7425      2.00000
    140     -15.6351      2.00000
    141     -15.6351      2.00000
    142     -15.5511      2.00000
    143     -15.5511      2.00000
    144     -15.5436      2.00000
    145     -15.5107      2.00000
    146     -15.5107      2.00000
    147     -15.5051      2.00000
    148     -15.4504      2.00000
    149     -15.4375      2.00000
    150     -15.4375      2.00000
    151     -15.4208      2.00000
    152     -15.4208      2.00000
    153     -15.4114      2.00000
    154     -15.3782      2.00000
    155     -15.3782      2.00000
    156     -15.3738      2.00000
    157     -15.3513      2.00000
    158     -15.3370      2.00000
    159     -15.3370      2.00000
    160     -15.3152      2.00000
    161     -15.3152      2.00000
    162     -15.3142      2.00000
    163     -15.2772      2.00000
    164     -15.2772      2.00000
    165     -15.2772      2.00000
    166     -15.2373      2.00000
    167     -15.2366      2.00000
    168     -15.2365      2.00000
    169     -15.1996      2.00000
    170     -15.1996      2.00000
    171     -15.1880      2.00000
    172     -15.1764      2.00000
    173     -15.1764      2.00000
    174     -15.1716      2.00000
    175     -15.0995      2.00000
    176     -15.0946      2.00000
    177     -15.0946      2.00000
    178     -15.0653      2.00000
    179     -15.0653      2.00000
    180     -15.0475      2.00000
    181     -15.0359      2.00000
    182     -15.0176      2.00000
    183     -15.0176      2.00000
    184     -15.0089      2.00000
    185     -14.9748      2.00000
    186     -14.9638      2.00000
    187     -14.9638      2.00000
    188     -14.9500      2.00000
    189     -14.8828      2.00000
    190     -14.8587      2.00000
    191     -14.8587      2.00000
    192     -14.8471      2.00000
    193     -14.8262      2.00000
    194     -14.8262      2.00000
    195     -14.8181      2.00000
    196     -14.6980      2.00000
    197     -13.9060      2.00000
    198     -10.8772      2.00000
    199      -5.4807      2.00000
    200      -5.2831      2.00000
    201      -5.1723      2.00000
    202      -5.1704      2.00000
    203      -5.1704      2.00000
    204      -5.0585      2.00000
    205      -5.0585      2.00000
    206      -5.0269      2.00000
    207      -5.0133      2.00000
    208      -5.0133      2.00000
    209      -4.9324      2.00000
    210      -4.8802      2.00000
    211      -4.8802      2.00000
    212      -4.7679      2.00000
    213      -4.7679      2.00000
    214      -4.7079      2.00000
    215      -4.6152      2.00000
    216      -4.6152      2.00000
    217      -3.2812      2.00000
    218      -3.2732      2.00000
    219      -3.2732      2.00000
    220      -3.2642      2.00000
    221      -3.1871      2.00000
    222      -3.1871      2.00000
    223      -3.1426      2.00000
    224      -3.1426      2.00000
    225      -3.1250      2.00000
    226      -3.0877      2.00000
    227      -3.0219      2.00000
    228      -3.0162      2.00000
    229      -3.0162      2.00000
    230      -2.9623      2.00000
    231      -2.9428      2.00000
    232      -2.9428      2.00000
    233      -2.9378      2.00000
    234      -2.8830      2.00000
    235      -2.8763      2.00000
    236      -2.8763      2.00000
    237      -2.8415      2.00000
    238      -2.8140      2.00000
    239      -2.8088      2.00000
    240      -2.8087      2.00000
    241      -2.7924      2.00000
    242      -2.7924      2.00000
    243      -2.7599      2.00000
    244      -2.7034      2.00000
    245      -2.7034      2.00000
    246      -2.6878      2.00000
    247      -2.6770      2.00000
    248      -2.6770      2.00000
    249      -2.6709      2.00000
    250      -2.6709      2.00000
    251      -2.6544      2.00000
    252      -2.6065      2.00000
    253      -2.6019      2.00000
    254      -2.6019      2.00000
    255      -2.5840      2.00000
    256      -2.5429      2.00000
    257      -2.5429      2.00000
    258      -2.5379      2.00000
    259      -2.5168      2.00000
    260      -2.4788      2.00000
    261      -2.4788      2.00000
    262      -2.4542      2.00000
    263      -2.4542      2.00000
    264      -2.4166      2.00000
    265      -2.3775      2.00000
    266      -2.3775      2.00000
    267      -2.3147      2.00000
    268      -2.2844      2.00000
    269      -2.2675      2.00000
    270      -2.2675      2.00000
    271      -2.2134      2.00000
    272      -2.1955      2.00000
    273      -2.1955      2.00000
    274      -1.9439      2.00000
    275      -1.5620      2.00000
    276      -1.3001      2.00000
    277      -1.2763      2.00000
    278      -1.1744      2.00000
    279      -1.1105      2.00000
    280      -1.0440      2.00000
    281      -1.0440      2.00000
    282      -0.9832      2.00000
    283      -0.9832      2.00000
    284      -0.9535      2.00000
    285      -0.9392      2.00000
    286      -0.8859      2.00000
    287      -0.8698      2.00000
    288      -0.8248      2.00000
    289      -0.8248      2.00000
    290      -0.8068      2.00000
    291      -0.7373      2.00000
    292      -0.7351      2.00000
    293      -0.7351      2.00000
    294      -0.6911      2.00000
    295      -0.6911      2.00000
    296      -0.6740      2.00000
    297      -0.6740      2.00000
    298      -0.6524      2.00000
    299      -0.6474      2.00000
    300      -0.6474      2.00000
    301      -0.6096      2.00000
    302      -0.5978      2.00000
    303      -0.5978      2.00000
    304      -0.5362      2.00000
    305      -0.5362      2.00000
    306      -0.5156      2.00000
    307      -0.5156      2.00000
    308      -0.4916      2.00000
    309      -0.4916      2.00000
    310      -0.4738      2.00000
    311      -0.4521      2.00000
    312      -0.4303      2.00000
    313      -0.4303      2.00000
    314      -0.3917      2.00000
    315      -0.3803      2.00000
    316      -0.3624      2.00000
    317      -0.3624      2.00000
    318      -0.3442      2.00000
    319      -0.3442      2.00000
    320      -0.3062      2.00000
    321      -0.3062      2.00000
    322      -0.2623      2.00000
    323      -0.2623      2.00000
    324      -0.1859      2.00000
    325      -0.1769      2.00000
    326      -0.1769      2.00000
    327      -0.1343      2.00000
    328      -0.1220      2.00000
    329      -0.1220      2.00000
    330      -0.0992      2.00000
    331      -0.0875      2.00000
    332      -0.0875      2.00000
    333      -0.0482      2.00000
    334      -0.0482      2.00000
    335      -0.0336      2.00000
    336       0.0106      2.00000
    337       0.0179      2.00000
    338       0.0180      2.00000
    339       0.0658      2.00000
    340       0.0658      2.00000
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    499       9.5024      0.00000
    500       9.5156      0.00000
    501       9.5383      0.00000
    502       9.5570      0.00000
    503       9.5618      0.00000
    504       9.5857      0.00000
    505       9.6088      0.00000
    506       9.6367      0.00000
    507       9.6518      0.00000
    508       9.6686      0.00000
    509       9.6818      0.00000
    510       9.6990      0.00000
    511       9.7145      0.00000
    512       9.7401      0.00000
    513       9.7590      0.00000
    514       9.7704      0.00000
    515       9.8022      0.00000
    516       9.8170      0.00000
    517       9.8326      0.00000
    518       9.8508      0.00000
    519       9.8686      0.00000
    520       9.8997      0.00000
    521       9.9197      0.00000
    522       9.9461      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2636      2.00000
      2     -36.2426      2.00000
      3     -36.2064      2.00000
      4     -36.1946      2.00000
      5     -36.1884      2.00000
      6     -36.0728      2.00000
      7     -36.0431      2.00000
      8     -36.0092      2.00000
      9     -36.0064      2.00000
     10     -36.0064      2.00000
     11     -35.9717      2.00000
     12     -35.9691      2.00000
     13     -35.9691      2.00000
     14     -35.9626      2.00000
     15     -35.8857      2.00000
     16     -35.8830      2.00000
     17     -35.8829      2.00000
     18     -35.8520      2.00000
     19     -35.8445      2.00000
     20     -35.8111      2.00000
     21     -35.8057      2.00000
     22     -35.7824      2.00000
     23     -35.7793      2.00000
     24     -35.7792      2.00000
     25     -35.6101      2.00000
     26     -35.6068      2.00000
     27     -35.6068      2.00000
     28     -35.0920      2.00000
     29     -35.0844      2.00000
     30     -35.0844      2.00000
     31     -18.5430      2.00000
     32     -18.4946      2.00000
     33     -18.4742      2.00000
     34     -18.4421      2.00000
     35     -18.4216      2.00000
     36     -18.3917      2.00000
     37     -18.3597      2.00000
     38     -18.3258      2.00000
     39     -18.2905      2.00000
     40     -18.2796      2.00000
     41     -18.2065      2.00000
     42     -18.1906      2.00000
     43     -18.1592      2.00000
     44     -18.1065      2.00000
     45     -18.0688      2.00000
     46     -18.0362      2.00000
     47     -17.9600      2.00000
     48     -17.8957      2.00000
     49     -17.5942      2.00000
     50     -17.5804      2.00000
     51     -17.4947      2.00000
     52     -17.4695      2.00000
     53     -17.4524      2.00000
     54     -17.4344      2.00000
     55     -17.4187      2.00000
     56     -17.3951      2.00000
     57     -17.3873      2.00000
     58     -17.3562      2.00000
     59     -17.3459      2.00000
     60     -17.3373      2.00000
     61     -17.3194      2.00000
     62     -17.3164      2.00000
     63     -17.2978      2.00000
     64     -17.2880      2.00000
     65     -17.2726      2.00000
     66     -17.2611      2.00000
     67     -17.2480      2.00000
     68     -17.2448      2.00000
     69     -17.2244      2.00000
     70     -17.2103      2.00000
     71     -17.2050      2.00000
     72     -17.2005      2.00000
     73     -17.1837      2.00000
     74     -17.1791      2.00000
     75     -17.1736      2.00000
     76     -17.1549      2.00000
     77     -17.1434      2.00000
     78     -17.1386      2.00000
     79     -17.1280      2.00000
     80     -17.1207      2.00000
     81     -17.1051      2.00000
     82     -17.1014      2.00000
     83     -17.0881      2.00000
     84     -17.0878      2.00000
     85     -17.0807      2.00000
     86     -17.0759      2.00000
     87     -17.0646      2.00000
     88     -17.0576      2.00000
     89     -17.0528      2.00000
     90     -17.0429      2.00000
     91     -17.0405      2.00000
     92     -17.0226      2.00000
     93     -17.0037      2.00000
     94     -16.9973      2.00000
     95     -16.9946      2.00000
     96     -16.9828      2.00000
     97     -16.9736      2.00000
     98     -16.9713      2.00000
     99     -16.9598      2.00000
    100     -16.9437      2.00000
    101     -16.9412      2.00000
    102     -16.9288      2.00000
    103     -16.9282      2.00000
    104     -16.9142      2.00000
    105     -16.9085      2.00000
    106     -16.8963      2.00000
    107     -16.8869      2.00000
    108     -16.8765      2.00000
    109     -16.8690      2.00000
    110     -16.8615      2.00000
    111     -16.8449      2.00000
    112     -16.8352      2.00000
    113     -16.8306      2.00000
    114     -16.8257      2.00000
    115     -16.8109      2.00000
    116     -16.8021      2.00000
    117     -16.7968      2.00000
    118     -16.7744      2.00000
    119     -16.7696      2.00000
    120     -16.7328      2.00000
    121     -16.7165      2.00000
    122     -16.6986      2.00000
    123     -16.6795      2.00000
    124     -16.6668      2.00000
    125     -16.6482      2.00000
    126     -16.6465      2.00000
    127     -16.6073      2.00000
    128     -16.5590      2.00000
    129     -16.5385      2.00000
    130     -16.3828      2.00000
    131     -16.2909      2.00000
    132     -16.2709      2.00000
    133     -16.2695      2.00000
    134     -16.2632      2.00000
    135     -16.2538      2.00000
    136     -16.1842      2.00000
    137     -16.0813      2.00000
    138     -16.0425      2.00000
    139     -15.6929      2.00000
    140     -15.6729      2.00000
    141     -15.5954      2.00000
    142     -15.5707      2.00000
    143     -15.5597      2.00000
    144     -15.5452      2.00000
    145     -15.5390      2.00000
    146     -15.5203      2.00000
    147     -15.4930      2.00000
    148     -15.4777      2.00000
    149     -15.4605      2.00000
    150     -15.4448      2.00000
    151     -15.4269      2.00000
    152     -15.4144      2.00000
    153     -15.3994      2.00000
    154     -15.3841      2.00000
    155     -15.3800      2.00000
    156     -15.3668      2.00000
    157     -15.3484      2.00000
    158     -15.3361      2.00000
    159     -15.3302      2.00000
    160     -15.3232      2.00000
    161     -15.3204      2.00000
    162     -15.2968      2.00000
    163     -15.2947      2.00000
    164     -15.2768      2.00000
    165     -15.2533      2.00000
    166     -15.2525      2.00000
    167     -15.2443      2.00000
    168     -15.2230      2.00000
    169     -15.2099      2.00000
    170     -15.1958      2.00000
    171     -15.1835      2.00000
    172     -15.1759      2.00000
    173     -15.1690      2.00000
    174     -15.1567      2.00000
    175     -15.1079      2.00000
    176     -15.1017      2.00000
    177     -15.0902      2.00000
    178     -15.0740      2.00000
    179     -15.0679      2.00000
    180     -15.0498      2.00000
    181     -15.0364      2.00000
    182     -15.0234      2.00000
    183     -15.0102      2.00000
    184     -14.9839      2.00000
    185     -14.9758      2.00000
    186     -14.9685      2.00000
    187     -14.9593      2.00000
    188     -14.9551      2.00000
    189     -14.8800      2.00000
    190     -14.8705      2.00000
    191     -14.8526      2.00000
    192     -14.8393      2.00000
    193     -14.8259      2.00000
    194     -14.8154      2.00000
    195     -14.8078      2.00000
    196     -14.6985      2.00000
    197     -13.9004      2.00000
    198     -10.8754      2.00000
    199      -5.3596      2.00000
    200      -5.2797      2.00000
    201      -5.2042      2.00000
    202      -5.1834      2.00000
    203      -5.1348      2.00000
    204      -5.0982      2.00000
    205      -5.0678      2.00000
    206      -5.0386      2.00000
    207      -5.0128      2.00000
    208      -4.9943      2.00000
    209      -4.9120      2.00000
    210      -4.8972      2.00000
    211      -4.8810      2.00000
    212      -4.7981      2.00000
    213      -4.7735      2.00000
    214      -4.7238      2.00000
    215      -4.6317      2.00000
    216      -4.5752      2.00000
    217      -3.4895      2.00000
    218      -3.4339      2.00000
    219      -3.3602      2.00000
    220      -3.2583      2.00000
    221      -3.2289      2.00000
    222      -3.2096      2.00000
    223      -3.1658      2.00000
    224      -3.1491      2.00000
    225      -3.1170      2.00000
    226      -3.0885      2.00000
    227      -3.0492      2.00000
    228      -3.0426      2.00000
    229      -3.0319      2.00000
    230      -3.0096      2.00000
    231      -2.9837      2.00000
    232      -2.9729      2.00000
    233      -2.9555      2.00000
    234      -2.9505      2.00000
    235      -2.8934      2.00000
    236      -2.8840      2.00000
    237      -2.8524      2.00000
    238      -2.8348      2.00000
    239      -2.8246      2.00000
    240      -2.7969      2.00000
    241      -2.7799      2.00000
    242      -2.7622      2.00000
    243      -2.7469      2.00000
    244      -2.7248      2.00000
    245      -2.7045      2.00000
    246      -2.6914      2.00000
    247      -2.6759      2.00000
    248      -2.6597      2.00000
    249      -2.6429      2.00000
    250      -2.6281      2.00000
    251      -2.6164      2.00000
    252      -2.6040      2.00000
    253      -2.5811      2.00000
    254      -2.5716      2.00000
    255      -2.5601      2.00000
    256      -2.5398      2.00000
    257      -2.5245      2.00000
    258      -2.4986      2.00000
    259      -2.4799      2.00000
    260      -2.4708      2.00000
    261      -2.4389      2.00000
    262      -2.4264      2.00000
    263      -2.3893      2.00000
    264      -2.3808      2.00000
    265      -2.3773      2.00000
    266      -2.3463      2.00000
    267      -2.2955      2.00000
    268      -2.2737      2.00000
    269      -2.2483      2.00000
    270      -2.2082      2.00000
    271      -2.1861      2.00000
    272      -2.1545      2.00000
    273      -2.0599      2.00000
    274      -1.9395      2.00000
    275      -1.5553      2.00000
    276      -1.2334      2.00000
    277      -1.1999      2.00000
    278      -1.1133      2.00000
    279      -1.0963      2.00000
    280      -1.0634      2.00000
    281      -1.0196      2.00000
    282      -0.9861      2.00000
    283      -0.9453      2.00000
    284      -0.9276      2.00000
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    286      -0.8501      2.00000
    287      -0.8336      2.00000
    288      -0.8274      2.00000
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    290      -0.7748      2.00000
    291      -0.7625      2.00000
    292      -0.7480      2.00000
    293      -0.7166      2.00000
    294      -0.7014      2.00000
    295      -0.6957      2.00000
    296      -0.6780      2.00000
    297      -0.6742      2.00000
    298      -0.6668      2.00000
    299      -0.6271      2.00000
    300      -0.6210      2.00000
    301      -0.6176      2.00000
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    304      -0.5602      2.00000
    305      -0.5370      2.00000
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    307      -0.5002      2.00000
    308      -0.4935      2.00000
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    312      -0.4242      2.00000
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    318      -0.3360      2.00000
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    320      -0.3114      2.00000
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    334      -0.0557      2.00000
    335      -0.0439      2.00000
    336      -0.0364      2.00000
    337      -0.0325      2.00000
    338       0.0002      2.00000
    339       0.0059      2.00000
    340       0.0286      2.00000
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    342       0.0842      2.00000
    343       0.1023      2.00000
    344       0.1135      2.00000
    345       0.1350      2.00000
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    348       0.1664      2.00000
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    350       0.2135      2.00000
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    376       1.0006      2.00000
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    381       1.0939      2.00000
    382       1.1269      2.00000
    383       1.1326      2.00000
    384       1.1473      2.00000
    385       1.1641      2.00000
    386       1.1799      2.00000
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    388       1.1961      2.00000
    389       1.2320      2.00000
    390       1.2477      2.00000
    391       1.2527      2.00000
    392       1.2723      2.00000
    393       1.2846      2.00000
    394       1.2995      2.00000
    395       1.3085      2.00000
    396       1.3324      2.00000
    397       1.3432      2.00000
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    399       1.3669      2.00000
    400       1.3791      2.00000
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    411       1.5264      2.00000
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    413       1.5697      2.00000
    414       1.5883      2.00000
    415       1.6080      2.00000
    416       1.6254      2.00000
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    420       1.6728      2.00000
    421       1.6885      2.00000
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    424       1.7531      2.00000
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    426       1.8694      2.00000
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    428       1.9180      2.00000
    429       1.9927      2.00000
    430       2.9326      2.00000
    431       2.9865      2.00000
    432       3.1208      2.00000
    433       7.5387      0.00000
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    436       8.0939      0.00000
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    442       8.4453      0.00000
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    444       8.4995      0.00000
    445       8.5426      0.00000
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    447       8.6072      0.00000
    448       8.6287      0.00000
    449       8.6741      0.00000
    450       8.6894      0.00000
    451       8.7267      0.00000
    452       8.7623      0.00000
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    454       8.7808      0.00000
    455       8.7992      0.00000
    456       8.8045      0.00000
    457       8.8427      0.00000
    458       8.8459      0.00000
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    460       8.8770      0.00000
    461       8.9124      0.00000
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    471       9.1193      0.00000
    472       9.1263      0.00000
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    474       9.1682      0.00000
    475       9.1804      0.00000
    476       9.1888      0.00000
    477       9.2124      0.00000
    478       9.2252      0.00000
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    480       9.2421      0.00000
    481       9.2540      0.00000
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    483       9.2817      0.00000
    484       9.2873      0.00000
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    486       9.3083      0.00000
    487       9.3163      0.00000
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    489       9.3491      0.00000
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    507       9.6454      0.00000
    508       9.6607      0.00000
    509       9.6763      0.00000
    510       9.7016      0.00000
    511       9.7134      0.00000
    512       9.7344      0.00000
    513       9.7672      0.00000
    514       9.7864      0.00000
    515       9.8001      0.00000
    516       9.8300      0.00000
    517       9.8417      0.00000
    518       9.8621      0.00000
    519       9.8781      0.00000
    520       9.8910      0.00000
    521       9.9219      0.00000
    522       9.9337      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
 12.415 -15.125   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.125  18.446  -0.029   0.084   0.054   0.037  -0.106  -0.069
  0.023  -0.029  -8.618   0.026   0.020  10.380  -0.035  -0.027
 -0.066   0.084   0.026  -8.696  -0.053  -0.035  10.484   0.070
 -0.043   0.054   0.020  -0.053  -8.648  -0.027   0.070  10.420
 -0.029   0.037  10.380  -0.035  -0.027 -12.355   0.047   0.036
  0.083  -0.106  -0.035  10.484   0.070   0.047 -12.496  -0.094
  0.054  -0.069  -0.027   0.070  10.420   0.036  -0.094 -12.409
 total augmentation occupancy for first ion, spin component:           1
  2.918   0.522  -0.086   0.252   0.163  -0.037   0.111   0.072
  0.522   0.138  -0.081   0.235   0.152  -0.020   0.061   0.040
 -0.086  -0.081   2.211  -0.038  -0.043   0.263  -0.037  -0.030
  0.252   0.235  -0.038   2.379   0.111  -0.036   0.379   0.079
  0.163   0.152  -0.043   0.111   2.261  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.111   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.304  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.28: 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  -16776.61119-16776.59380-15969.66144    -0.00782    -0.00414     0.00086
  Hartree  5649.96004  5649.97258  5988.70458    -0.00446    -0.00268     0.00166
  E(xc)   -4052.85594 -4052.85604 -4048.71318    -0.00013    -0.00000     0.00001
  Local   -2124.92956 -2124.96244 -3197.60072     0.00933     0.00672    -0.00256
  n-local -2180.71346 -2180.71310 -2192.09149     0.00228    -0.00002    -0.00017
  augment  1163.43145  1163.43365  1162.84694     0.00003     0.00003     0.00003
  Kinetic 15129.13804 15129.13658 15060.84285    -0.00036     0.00024     0.00035
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.55889   -38.56086   -41.65074    -0.00115     0.00014     0.00018
  in kB     -37.70570   -37.70763   -40.72913    -0.00112     0.00014     0.00017
  external pressure =      -38.71 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.945E+02 0.505E+01 0.106E+03   -.112E+03 0.430E+01 -.133E+03   0.174E+02 -.936E+01 0.270E+02   0.439E-03 -.176E-03 0.546E-03
   0.945E+02 0.264E+01 0.993E+02   -.112E+03 0.692E+01 -.125E+03   0.174E+02 -.956E+01 0.260E+02   0.434E-03 -.189E-03 0.691E-03
   0.994E+02 0.952E+01 0.110E+03   -.118E+03 -.150E+01 -.138E+03   0.188E+02 -.802E+01 0.279E+02   0.486E-03 -.161E-03 0.413E-03
   -.883E+02 -.360E+01 -.106E+03   0.105E+03 -.631E+01 0.134E+03   -.170E+02 0.991E+01 -.282E+02   -.392E-03 0.193E-03 -.417E-03
   -.977E+02 -.495E+01 -.109E+03   0.116E+03 -.420E+01 0.135E+03   -.180E+02 0.915E+01 -.260E+02   -.487E-03 0.189E-03 -.677E-03
   -.893E+02 -.650E+00 -.976E+02   0.106E+03 -.991E+01 0.125E+03   -.164E+02 0.106E+02 -.271E+02   -.406E-03 0.199E-03 -.584E-03
   -.516E+02 0.793E+02 0.106E+03   0.522E+02 -.991E+02 -.133E+03   -.613E+00 0.198E+02 0.270E+02   -.681E-04 0.468E-03 0.546E-03
   -.495E+02 0.805E+02 0.993E+02   0.500E+02 -.100E+03 -.125E+03   -.444E+00 0.199E+02 0.260E+02   -.546E-04 0.472E-03 0.691E-03
   -.579E+02 0.813E+02 0.110E+03   0.604E+02 -.102E+03 -.138E+03   -.248E+01 0.203E+02 0.278E+02   -.107E-03 0.503E-03 0.413E-03
   0.472E+02 -.746E+02 -.106E+03   -.472E+02 0.943E+02 0.134E+03   -.662E-01 -.197E+02 -.282E+02   0.296E-04 -.435E-03 -.417E-03
   0.531E+02 -.821E+02 -.109E+03   -.542E+02 0.102E+03 0.135E+03   0.110E+01 -.202E+02 -.260E+02   0.817E-04 -.518E-03 -.679E-03
   0.452E+02 -.770E+02 -.976E+02   -.443E+02 0.965E+02 0.125E+03   -.972E+00 -.194E+02 -.271E+02   0.306E-04 -.451E-03 -.583E-03
   -.429E+02 -.843E+02 0.106E+03   0.597E+02 0.948E+02 -.133E+03   -.168E+02 -.104E+02 0.270E+02   -.371E-03 -.294E-03 0.547E-03
   -.450E+02 -.831E+02 0.993E+02   0.620E+02 0.935E+02 -.125E+03   -.170E+02 -.103E+02 0.260E+02   -.382E-03 -.283E-03 0.693E-03
   -.414E+02 -.908E+02 0.110E+03   0.578E+02 0.103E+03 -.138E+03   -.164E+02 -.123E+02 0.278E+02   -.381E-03 -.342E-03 0.413E-03
   0.410E+02 0.782E+02 -.106E+03   -.581E+02 -.880E+02 0.134E+03   0.171E+02 0.980E+01 -.282E+02   0.363E-03 0.244E-03 -.416E-03
   0.446E+02 0.871E+02 -.109E+03   -.615E+02 -.982E+02 0.135E+03   0.169E+02 0.111E+02 -.260E+02   0.409E-03 0.328E-03 -.682E-03
   0.441E+02 0.777E+02 -.976E+02   -.614E+02 -.866E+02 0.125E+03   0.173E+02 0.888E+01 -.271E+02   0.374E-03 0.253E-03 -.585E-03
   -.934E+02 -.307E+01 0.104E+03   0.110E+03 -.659E+01 -.131E+03   -.170E+02 0.966E+01 0.266E+02   -.427E-03 0.180E-03 0.638E-03
   -.728E+02 0.318E+01 0.912E+02   0.881E+02 -.140E+02 -.119E+03   -.153E+02 0.108E+02 0.274E+02   -.396E-03 0.237E-03 0.620E-03
   -.923E+02 -.789E+01 0.111E+03   0.110E+03 -.109E+01 -.139E+03   -.177E+02 0.898E+01 0.275E+02   -.436E-03 0.180E-03 0.450E-03
   0.895E+02 0.258E+01 -.101E+03   -.106E+03 0.769E+01 0.129E+03   0.167E+02 -.103E+02 -.276E+02   0.399E-03 -.197E-03 -.480E-03
   0.727E+02 0.133E+01 -.117E+03   -.889E+02 0.892E+01 0.146E+03   0.162E+02 -.103E+02 -.286E+02   0.392E-03 -.215E-03 -.522E-03
   0.826E+02 -.536E+01 -.948E+02   -.975E+02 0.168E+02 0.122E+03   0.149E+02 -.114E+02 -.271E+02   0.386E-03 -.218E-03 -.700E-03
   0.494E+02 -.794E+02 0.104E+03   -.495E+02 0.989E+02 -.131E+03   0.126E+00 -.195E+02 0.266E+02   0.581E-04 -.460E-03 0.638E-03
   0.337E+02 -.647E+02 0.912E+02   -.320E+02 0.833E+02 -.119E+03   -.168E+01 -.186E+02 0.274E+02   -.782E-05 -.464E-03 0.624E-03
   0.530E+02 -.760E+02 0.111E+03   -.541E+02 0.958E+02 -.139E+03   0.109E+01 -.198E+02 0.275E+02   0.630E-04 -.466E-03 0.450E-03
   -.470E+02 0.762E+02 -.101E+03   0.464E+02 -.958E+02 0.129E+03   0.550E+00 0.196E+02 -.276E+02   -.289E-04 0.445E-03 -.481E-03
   -.375E+02 0.623E+02 -.117E+03   0.367E+02 -.814E+02 0.146E+03   0.789E+00 0.191E+02 -.286E+02   -.102E-04 0.447E-03 -.523E-03
   -.366E+02 0.742E+02 -.948E+02   0.342E+02 -.928E+02 0.122E+03   0.244E+01 0.186E+02 -.271E+02   -.412E-05 0.443E-03 -.699E-03
   0.441E+02 0.824E+02 0.104E+03   -.609E+02 -.923E+02 -.131E+03   0.169E+02 0.988E+01 0.266E+02   0.370E-03 0.279E-03 0.639E-03
   0.392E+02 0.615E+02 0.912E+02   -.562E+02 -.693E+02 -.119E+03   0.170E+02 0.786E+01 0.274E+02   0.405E-03 0.227E-03 0.624E-03
   0.393E+02 0.839E+02 0.111E+03   -.560E+02 -.948E+02 -.139E+03   0.166E+02 0.109E+02 0.275E+02   0.372E-03 0.287E-03 0.450E-03
   -.425E+02 -.788E+02 -.101E+03   0.598E+02 0.881E+02 0.129E+03   -.172E+02 -.932E+01 -.276E+02   -.371E-03 -.246E-03 -.481E-03
   -.352E+02 -.636E+02 -.117E+03   0.522E+02 0.725E+02 0.146E+03   -.170E+02 -.889E+01 -.286E+02   -.382E-03 -.234E-03 -.523E-03
   -.459E+02 -.688E+02 -.948E+02   0.633E+02 0.760E+02 0.122E+03   -.173E+02 -.720E+01 -.271E+02   -.380E-03 -.225E-03 -.700E-03
   -.638E+02 -.270E+02 0.271E+01   0.895E+02 0.466E+02 -.261E+01   -.257E+02 -.196E+02 -.101E+00   -.585E-03 -.440E-03 0.338E-04
   -.639E+02 -.264E+02 -.425E+01   0.898E+02 0.458E+02 0.482E+01   -.259E+02 -.194E+02 -.560E+00   -.634E-03 -.487E-03 0.911E-04
   -.634E+02 -.230E+02 0.217E+01   0.890E+02 0.420E+02 -.172E+01   -.256E+02 -.190E+02 -.445E+00   -.614E-03 -.456E-03 -.152E-03
   0.632E+02 0.257E+02 0.261E+01   -.888E+02 -.451E+02 -.266E+01   0.256E+02 0.194E+02 0.435E-01   0.593E-03 0.449E-03 0.124E-03
   0.656E+02 0.208E+02 -.105E+02   -.918E+02 -.394E+02 0.976E+01   0.261E+02 0.186E+02 0.722E+00   0.671E-03 0.505E-03 -.312E-04
   0.638E+02 0.281E+02 0.750E+01   -.895E+02 -.478E+02 -.764E+01   0.257E+02 0.197E+02 0.144E+00   0.595E-03 0.446E-03 -.728E-04
   0.553E+02 -.417E+02 0.271E+01   -.851E+02 0.542E+02 -.261E+01   0.298E+02 -.124E+02 -.100E+00   0.674E-03 -.286E-03 0.343E-04
   0.549E+02 -.421E+02 -.426E+01   -.846E+02 0.549E+02 0.482E+01   0.297E+02 -.128E+02 -.560E+00   0.739E-03 -.305E-03 0.914E-04
   0.516E+02 -.434E+02 0.217E+01   -.809E+02 0.560E+02 -.172E+01   0.292E+02 -.127E+02 -.445E+00   0.701E-03 -.304E-03 -.153E-03
   -.538E+02 0.419E+02 0.262E+01   0.835E+02 -.543E+02 -.266E+01   -.296E+02 0.125E+02 0.436E-01   -.685E-03 0.289E-03 0.124E-03
   -.509E+02 0.464E+02 -.105E+02   0.800E+02 -.598E+02 0.976E+01   -.291E+02 0.134E+02 0.722E+00   -.773E-03 0.326E-03 -.318E-04
   -.562E+02 0.412E+02 0.750E+01   0.862E+02 -.536E+02 -.764E+01   -.299E+02 0.124E+02 0.144E+00   -.685E-03 0.291E-03 -.724E-04
   0.848E+01 0.687E+02 0.271E+01   -.434E+01 -.101E+03 -.261E+01   -.413E+01 0.320E+02 -.100E+00   -.902E-04 0.725E-03 0.338E-04
   0.905E+01 0.686E+02 -.426E+01   -.524E+01 -.101E+03 0.482E+01   -.380E+01 0.321E+02 -.560E+00   -.106E-03 0.792E-03 0.916E-04
   0.118E+02 0.664E+02 0.217E+01   -.811E+01 -.981E+02 -.172E+01   -.364E+01 0.317E+02 -.444E+00   -.891E-04 0.760E-03 -.154E-03
   -.935E+01 -.675E+02 0.261E+01   0.532E+01 0.994E+02 -.266E+01   0.402E+01 -.319E+02 0.435E-01   0.939E-04 -.736E-03 0.124E-03
   -.148E+02 -.673E+02 -.105E+02   0.118E+02 0.992E+02 0.976E+01   0.299E+01 -.319E+02 0.722E+00   0.102E-03 -.831E-03 -.315E-04
   -.754E+01 -.693E+02 0.750E+01   0.332E+01 0.101E+03 -.764E+01   0.422E+01 -.321E+02 0.145E+00   0.917E-04 -.737E-03 -.725E-04
   -.853E+02 0.105E+02 0.555E+01   0.114E+03 0.458E+01 -.608E+01   -.283E+02 -.151E+02 0.524E+00   -.545E-03 -.302E-03 0.405E-04
   -.873E+02 0.139E+02 0.150E+01   0.116E+03 0.763E+00 -.236E+01   -.286E+02 -.147E+02 0.851E+00   -.563E-03 -.315E-03 0.120E-03
   -.883E+02 0.103E+02 0.111E+02   0.117E+03 0.428E+01 -.133E+02   -.286E+02 -.146E+02 0.218E+01   -.563E-03 -.296E-03 -.911E-04
   0.853E+02 -.984E+01 0.249E+01   -.114E+03 -.516E+01 -.263E+01   0.283E+02 0.150E+02 0.131E+00   0.541E-03 0.295E-03 0.111E-03
   0.999E+02 -.241E+02 -.176E+02   -.130E+03 0.980E+01 0.192E+02   0.301E+02 0.143E+02 -.159E+01   0.586E-03 0.327E-03 -.805E-04
   0.850E+02 -.113E+02 0.765E+01   -.113E+03 -.368E+01 -.836E+01   0.282E+02 0.150E+02 0.715E+00   0.546E-03 0.306E-03 -.529E-04
   0.336E+02 -.791E+02 0.555E+01   -.607E+02 0.960E+02 -.608E+01   0.272E+02 -.169E+02 0.524E+00   0.534E-03 -.320E-03 0.396E-04
   0.316E+02 -.825E+02 0.150E+01   -.586E+02 0.100E+03 -.236E+01   0.271E+02 -.175E+02 0.852E+00   0.553E-03 -.330E-03 0.121E-03
   0.352E+02 -.817E+02 0.111E+02   -.622E+02 0.992E+02 -.133E+02   0.270E+02 -.175E+02 0.218E+01   0.537E-03 -.339E-03 -.908E-04
   -.341E+02 0.788E+02 0.249E+01   0.612E+02 -.957E+02 -.263E+01   -.271E+02 0.170E+02 0.131E+00   -.526E-03 0.321E-03 0.112E-03
   -.291E+02 0.985E+02 -.176E+02   0.565E+02 -.117E+03 0.192E+02   -.274E+02 0.189E+02 -.159E+01   -.581E-03 0.346E-03 -.813E-04
   -.327E+02 0.793E+02 0.765E+01   0.598E+02 -.962E+02 -.836E+01   -.271E+02 0.169E+02 0.715E+00   -.538E-03 0.319E-03 -.524E-04
   0.517E+02 0.686E+02 0.555E+01   -.528E+02 -.101E+03 -.608E+01   0.108E+01 0.320E+02 0.524E+00   0.113E-04 0.624E-03 0.400E-04
   0.557E+02 0.686E+02 0.150E+01   -.573E+02 -.101E+03 -.236E+01   0.159E+01 0.322E+02 0.852E+00   0.890E-05 0.646E-03 0.120E-03
   0.531E+02 0.713E+02 0.111E+02   -.548E+02 -.103E+03 -.133E+02   0.165E+01 0.321E+02 0.218E+01   0.254E-04 0.635E-03 -.898E-04
   -.511E+02 -.689E+02 0.249E+01   0.523E+02 0.101E+03 -.263E+01   -.115E+01 -.320E+02 0.131E+00   -.160E-04 -.617E-03 0.112E-03
   -.708E+02 -.745E+02 -.176E+02   0.735E+02 0.108E+03 0.192E+02   -.266E+01 -.332E+02 -.159E+01   -.963E-05 -.676E-03 -.809E-04
   -.523E+02 -.679E+02 0.765E+01   0.534E+02 0.999E+02 -.836E+01   -.111E+01 -.319E+02 0.715E+00   -.900E-05 -.626E-03 -.523E-04
   -.199E-03 -.596E-03 0.338E+02   0.172E-03 0.616E-03 -.667E+02   0.297E-04 -.201E-04 0.328E+02   0.286E-07 -.309E-06 0.409E-04
   -.274E-03 0.460E-03 0.539E+02   0.233E-03 -.571E-03 -.800E+02   0.387E-04 0.105E-03 0.260E+02   -.129E-06 0.433E-06 -.360E-04
   0.134E-04 0.115E-03 0.355E+02   -.335E-03 -.280E-03 -.682E+02   0.322E-03 0.163E-03 0.327E+02   0.224E-06 -.959E-08 -.102E-03
   0.240E-03 0.667E-03 0.363E+02   -.164E-03 -.567E-03 -.690E+02   -.799E-04 -.101E-03 0.326E+02   -.764E-07 -.343E-06 0.133E-03
   -.631E-03 0.105E-02 -.308E+02   0.683E-03 -.106E-02 0.310E+02   -.568E-04 0.678E-07 -.171E+00   -.551E-06 0.485E-06 0.685E-05
   0.444E-03 0.649E-03 0.278E+02   -.480E-03 -.576E-03 -.605E+02   0.301E-04 -.789E-04 0.327E+02   0.227E-06 0.589E-06 -.622E-04
   0.107E+03 0.496E+02 0.111E+02   -.105E+03 -.503E+02 -.109E+02   -.193E+01 0.689E+00 -.178E+00   0.666E-04 0.940E-04 0.695E-04
   0.101E+03 0.375E+02 0.190E+02   -.995E+02 -.387E+02 -.182E+02   -.173E+01 0.114E+01 -.824E+00   0.363E-04 0.170E-04 0.188E-03
   0.106E+03 0.495E+02 0.556E+01   -.104E+03 -.506E+02 -.607E+01   -.192E+01 0.105E+01 0.499E+00   0.786E-04 0.818E-04 -.213E-03
   -.106E+03 -.478E+02 0.168E+02   0.104E+03 0.486E+02 -.161E+02   0.193E+01 -.759E+00 -.648E+00   -.603E-04 -.662E-04 0.205E-03
   -.917E+02 -.110E+02 -.469E+02   0.912E+02 0.144E+02 0.461E+02   0.483E+00 -.332E+01 0.765E+00   -.236E-04 -.163E-04 -.118E-03
   -.106E+03 -.499E+02 0.816E+01   0.104E+03 0.505E+02 -.833E+01   0.196E+01 -.585E+00 0.168E+00   -.693E-04 -.924E-04 -.119E-03
   -.964E+02 0.677E+02 0.111E+02   0.960E+02 -.657E+02 -.109E+02   0.370E+00 -.202E+01 -.178E+00   -.114E-03 0.997E-05 0.689E-04
   -.831E+02 0.688E+02 0.190E+02   0.832E+02 -.668E+02 -.182E+02   -.125E+00 -.207E+01 -.824E+00   -.277E-04 0.173E-04 0.191E-03
   -.959E+02 0.670E+02 0.557E+01   0.958E+02 -.649E+02 -.607E+01   0.524E-01 -.219E+01 0.499E+00   -.110E-03 0.271E-04 -.216E-03
   0.944E+02 -.679E+02 0.168E+02   -.941E+02 0.659E+02 -.161E+02   -.308E+00 0.205E+01 -.648E+00   0.870E-04 -.189E-04 0.205E-03
   0.554E+02 -.739E+02 -.469E+02   -.580E+02 0.718E+02 0.461E+02   0.263E+01 0.208E+01 0.765E+00   0.372E-04 -.160E-04 -.115E-03
   0.962E+02 -.667E+02 0.816E+01   -.957E+02 0.647E+02 -.833E+01   -.471E+00 0.199E+01 0.168E+00   0.113E-03 -.142E-04 -.120E-03
   -.104E+02 -.117E+03 0.111E+02   0.888E+01 0.116E+03 -.109E+02   0.156E+01 0.133E+01 -.178E+00   0.488E-04 -.106E-03 0.702E-04
   -.181E+02 -.106E+03 0.190E+02   0.162E+02 0.105E+03 -.182E+02   0.185E+01 0.925E+00 -.824E+00   -.313E-05 -.404E-04 0.189E-03
   -.101E+02 -.117E+03 0.556E+01   0.826E+01 0.115E+03 -.607E+01   0.187E+01 0.114E+01 0.499E+00   0.333E-04 -.109E-03 -.216E-03
   0.116E+02 0.116E+03 0.168E+02   -.998E+01 -.114E+03 -.161E+02   -.162E+01 -.129E+01 -.648E+00   -.290E-04 0.853E-04 0.205E-03
   0.363E+02 0.849E+02 -.469E+02   -.332E+02 -.861E+02 0.461E+02   -.311E+01 0.124E+01 0.765E+00   -.817E-05 0.343E-04 -.116E-03
   0.965E+01 0.117E+03 0.816E+01   -.817E+01 -.115E+03 -.833E+01   -.149E+01 -.140E+01 0.168E+00   -.451E-04 0.107E-03 -.119E-03
   -.798E-03 0.156E-02 -.370E+02   0.745E-03 -.155E-02 0.381E+02   0.403E-04 -.183E-04 -.102E+01   -.616E-06 -.884E-06 -.213E-04
   0.468E-03 0.318E-02 -.760E+02   -.462E-03 -.311E-02 0.751E+02   -.188E-04 -.726E-04 0.927E+00   -.900E-06 0.529E-06 -.453E-03
   0.610E-03 0.126E-03 -.485E+02   -.600E-03 -.146E-03 0.485E+02   -.832E-05 0.252E-04 -.396E-01   -.162E-06 -.437E-06 -.233E-03
   -.175E-02 -.276E-02 0.650E+02   0.172E-02 0.274E-02 -.643E+02   0.301E-04 0.257E-04 -.626E+00   0.657E-07 0.288E-06 0.445E-03
   -.151E-02 -.117E-02 0.261E+02   0.149E-02 0.113E-02 -.271E+02   0.282E-04 0.381E-04 0.953E+00   0.945E-06 -.431E-06 0.519E-04
   -.478E-04 -.156E-02 0.551E+02   0.547E-04 0.153E-02 -.555E+02   -.199E-05 0.358E-04 0.441E+00   0.816E-06 0.955E-06 0.181E-03
   -.290E-03 -.230E-02 -.424E+02   0.300E-03 0.227E-02 0.428E+02   -.941E-05 0.279E-04 -.440E+00   0.710E-06 0.697E-06 -.742E-04
   -.186E-02 -.663E-03 -.593E+02   0.184E-02 0.662E-03 0.602E+02   0.198E-04 -.106E-04 -.847E+00   0.151E-06 -.744E-06 -.210E-03
   0.203E-02 0.297E-02 -.462E+02   -.196E-02 -.291E-02 0.461E+02   -.775E-04 -.750E-04 0.135E+00   0.377E-06 -.235E-06 -.421E-03
   0.113E-03 0.234E-02 0.601E+02   -.132E-03 -.232E-02 -.599E+02   0.922E-05 -.227E-04 -.137E+00   0.217E-06 0.687E-06 0.356E-03
   -.388E-02 -.282E-02 0.453E+02   0.376E-02 0.277E-02 -.453E+02   0.125E-03 0.770E-04 0.679E-02   -.244E-06 0.113E-05 0.328E-03
   0.382E-03 0.291E-02 0.530E+02   -.395E-03 -.285E-02 -.536E+02   0.687E-05 -.654E-04 0.602E+00   -.754E-06 -.148E-05 0.392E-04
   0.984E+01 0.407E+02 0.380E+01   -.110E+02 -.400E+02 -.360E+01   0.112E+01 -.690E+00 -.199E+00   0.611E-04 0.269E-04 0.322E-04
   0.780E+01 0.416E+02 -.144E+01   -.879E+01 -.409E+02 0.200E+01   0.994E+00 -.683E+00 -.559E+00   0.382E-04 0.384E-04 0.103E-03
   0.806E+01 0.381E+02 0.525E+01   -.932E+01 -.373E+02 -.554E+01   0.126E+01 -.848E+00 0.288E+00   0.613E-04 0.433E-04 -.118E-03
   -.944E+01 -.400E+02 0.239E+01   0.106E+02 0.393E+02 -.191E+01   -.116E+01 0.750E+00 -.479E+00   -.575E-04 -.320E-04 0.975E-04
   -.551E+01 -.433E+02 -.108E+02   0.597E+01 0.425E+02 0.107E+02   -.453E+00 0.746E+00 0.108E+00   -.528E-04 -.414E-04 -.484E-04
   -.997E+01 -.409E+02 0.614E+01   0.111E+02 0.403E+02 -.619E+01   -.112E+01 0.612E+00 0.493E-01   -.613E-04 -.299E-04 -.566E-04
   -.402E+02 -.118E+02 0.379E+01   0.401E+02 0.105E+02 -.360E+01   0.394E-01 0.131E+01 -.199E+00   -.549E-04 0.394E-04 0.325E-04
   -.399E+02 -.141E+02 -.144E+01   0.399E+02 0.129E+02 0.200E+01   0.944E-01 0.120E+01 -.559E+00   -.537E-04 0.150E-04 0.104E-03
   -.371E+02 -.121E+02 0.526E+01   0.370E+02 0.106E+02 -.554E+01   0.103E+00 0.152E+01 0.288E+00   -.678E-04 0.330E-04 -.118E-03
   0.394E+02 0.118E+02 0.239E+01   -.393E+02 -.105E+02 -.191E+01   -.675E-01 -.138E+01 -.479E+00   0.564E-04 -.332E-04 0.967E-04
   0.402E+02 0.169E+02 -.108E+02   -.398E+02 -.161E+02 0.107E+02   -.420E+00 -.766E+00 0.108E+00   0.609E-04 -.234E-04 -.477E-04
   0.404E+02 0.118E+02 0.614E+01   -.404E+02 -.105E+02 -.619E+01   0.323E-01 -.128E+01 0.493E-01   0.577E-04 -.394E-04 -.573E-04
   0.303E+02 -.289E+02 0.380E+01   -.292E+02 0.295E+02 -.360E+01   -.116E+01 -.621E+00 -.199E+00   -.708E-05 -.660E-04 0.325E-04
   0.322E+02 -.276E+02 -.144E+01   -.311E+02 0.281E+02 0.200E+01   -.109E+01 -.519E+00 -.559E+00   0.152E-04 -.550E-04 0.103E-03
   0.290E+02 -.261E+02 0.526E+01   -.276E+02 0.267E+02 -.554E+01   -.136E+01 -.669E+00 0.288E+00   0.565E-05 -.744E-04 -.118E-03
   -.300E+02 0.282E+02 0.239E+01   0.287E+02 -.288E+02 -.192E+01   0.123E+01 0.633E+00 -.479E+00   0.399E-06 0.653E-04 0.979E-04
   -.347E+02 0.264E+02 -.108E+02   0.339E+02 -.264E+02 0.107E+02   0.873E+00 0.196E-01 0.108E+00   -.916E-05 0.666E-04 -.473E-04
   -.304E+02 0.291E+02 0.614E+01   0.293E+02 -.297E+02 -.619E+01   0.109E+01 0.668E+00 0.495E-01   0.392E-05 0.689E-04 -.580E-04
   0.720E-04 0.255E-03 -.749E+02   -.847E-04 -.275E-03 0.827E+02   0.134E-04 0.230E-04 -.784E+01   0.230E-07 0.229E-07 0.424E-04
   -.542E-03 -.213E-03 -.712E+02   0.607E-03 0.241E-03 0.792E+02   -.679E-04 -.320E-04 -.792E+01   0.636E-07 0.969E-08 -.104E-04
   -.121E-04 0.177E-03 -.745E+02   0.171E-04 -.202E-03 0.824E+02   -.634E-05 0.234E-04 -.789E+01   -.122E-08 0.776E-07 0.117E-04
   -.287E-04 0.105E-05 -.747E+02   0.313E-04 0.147E-05 0.826E+02   -.434E-05 0.496E-07 -.787E+01   -.973E-11 -.524E-07 0.319E-04
   -.111E-03 -.554E-04 -.553E+02   0.110E-03 0.721E-04 0.619E+02   -.175E-05 -.186E-04 -.660E+01   -.503E-07 0.627E-07 0.479E-05
 -----------------------------------------------------------------------------------------------
   0.260E-03 -.516E-03 -.117E+03   0.171E-12 -.564E-12 -.156E-12   -.201E-03 0.498E-03 0.117E+03   0.341E-05 -.648E-07 0.176E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84106      0.68310      0.42086        -0.000623     -0.005377     -0.008731
      2.84902      0.68400      7.32327        -0.003455     -0.004222     -0.004947
      2.76712      0.63940     14.28305        -0.003832      0.001998     -0.003428
      1.90398      7.56799      6.37229        -0.009213     -0.002189      0.010954
      1.90544      7.60910     13.25496         0.006819     -0.002655     -0.001379
      1.87680      7.54806     20.20981        -0.007347      0.002368      0.009123
      7.54005      2.11888      0.42086         0.004966      0.002122     -0.008699
      7.53529      2.12530      7.32327         0.005380     -0.000874     -0.004943
      7.61486      2.07670     14.28305         0.000193     -0.004306     -0.003416
     -2.72998      6.13732      6.37229         0.006493     -0.006897      0.010947
     -2.76632      6.11804     13.25495        -0.001108      0.007201     -0.001383
     -2.69914      6.12375     20.20981         0.001616     -0.007567      0.009125
      3.94713      5.47044      0.42086        -0.004335      0.003223     -0.008717
      3.94393      5.46310      7.32327        -0.001925      0.005092     -0.004948
      3.94625      5.55632     14.28305         0.003628      0.002308     -0.003410
      0.82600      2.83951      6.37229         0.002723      0.009078      0.010944
      0.86086      2.81768     13.25495        -0.005668     -0.004563     -0.001375
      0.82233      2.87302     20.20982         0.005766      0.005183      0.009092
      1.92566      7.57773      3.86940        -0.002088      0.002206     -0.006924
      1.76751      7.53607     10.74512        -0.007090      0.000942     -0.007181
      1.94491      7.59935     17.70819        -0.002558      0.002016     -0.009445
      2.88802      0.71558      2.92223         0.012551      0.001736      0.010321
      2.92044      0.72378      9.82664         0.010744     -0.003613      0.011065
      2.95992      0.75776     16.77535         0.013226     -0.001631      0.011603
     -2.74925      6.15122      3.86940        -0.000868     -0.002918     -0.006930
     -2.63407      6.03508     10.74510         0.002689     -0.006636     -0.007131
     -2.77760      6.15708     17.70818        -0.000472     -0.003210     -0.009431
      7.48844      2.14329      2.92222        -0.007759      0.010021      0.010324
      7.46514      2.16728      9.82664        -0.002260      0.011114      0.011070
      7.41594      2.18451     16.77536        -0.005181      0.012280      0.011573
      0.82360      2.81587      3.86940         0.002953      0.000725     -0.006930
      0.86659      2.97369     10.74510         0.004388      0.005654     -0.007142
      0.83270      2.78839     17.70818         0.002981      0.001188     -0.009496
      3.95179      5.41353      2.92223        -0.004803     -0.011745      0.010319
      3.94267      5.38134      9.82665        -0.008501     -0.007491      0.011080
      3.95235      5.33013     16.77536        -0.008063     -0.010589      0.011565
     -0.85151      4.03249      1.67015         0.005084      0.009942      0.001958
     -0.85620      4.03768      8.56638         0.001889      0.011916      0.001586
     -0.83666      4.01891     15.52173         0.006209      0.009820      0.004169
      5.62410      4.24474      5.11010        -0.004993     -0.010110     -0.000325
      5.64842      4.20457     12.01237        -0.002781     -0.010344     -0.002306
      5.62941      4.23835     18.96002        -0.005348     -0.009791      0.000450
      1.70959      5.51873      1.67015        -0.011154     -0.000554      0.001967
      1.70744      5.51209      8.56640        -0.011242     -0.004335      0.001586
      1.71394      5.53840     15.52173        -0.011604      0.000427      0.004181
      3.06405      2.74824      5.11010         0.011239      0.000743     -0.000331
      3.08668      2.78938     12.01237         0.010339      0.002790     -0.002336
      3.06693      2.75604     18.96001         0.011158      0.000257      0.000442
     -0.85808      6.99359      1.67015         0.006037     -0.009359      0.001968
     -0.85124      6.99506      8.56639         0.009362     -0.007581      0.001582
     -0.87726      6.98753     15.52172         0.005400     -0.010226      0.004181
      5.64008      1.27942      5.11009        -0.006235      0.009363     -0.000321
      5.59312      1.27846     12.01237        -0.007522      0.007514     -0.002311
      5.63188      1.27802     18.96001        -0.005788      0.009515      0.000443
      5.01929      1.03496      1.63817         0.014069     -0.002809     -0.002616
      5.03597      1.03494      8.51510         0.011918      0.002624     -0.006678
      5.02045      1.02013     15.39169         0.015401     -0.005064     -0.004957
     -0.24053      7.23899      5.10274        -0.014833      0.003722     -0.000928
     -0.30705      7.23997     12.10882        -0.011328      0.000255      0.006895
     -0.24300      7.23568     18.91556        -0.012314      0.001077      0.003152
      6.14621      3.82934      1.63817        -0.004584      0.013583     -0.002620
      6.13789      3.84379      8.51508        -0.008209      0.008992     -0.006691
      6.15848      3.83779     15.39167        -0.003302      0.015862     -0.004955
     -1.37281      4.44461      5.10274         0.004161     -0.014712     -0.000979
     -1.34039      4.38651     12.10883         0.005467     -0.009968      0.006899
     -1.36870      4.44413     18.91556         0.005217     -0.011190      0.003142
      3.16275      3.40810      1.63817        -0.009476     -0.010778     -0.002617
      3.15438      3.39366      8.51509        -0.003681     -0.011605     -0.006689
      3.14927      3.41451     15.39167        -0.012055     -0.010818     -0.004940
      1.61333      4.86121      5.10274         0.010642      0.011000     -0.000923
      1.64744      4.91834     12.10884         0.005883      0.009724      0.006896
      1.61169      4.86502     18.91555         0.007094      0.010096      0.003145
     -4.77608      8.27241      1.89258         0.000002     -0.000001     -0.007764
      4.77608      8.27240      8.85910        -0.000002     -0.000005     -0.000319
      4.77607      8.27240     15.88924        -0.000001     -0.000002     -0.012498
      4.77608      8.27241      5.34233        -0.000004     -0.000001     -0.014133
     -4.77608      8.27241     11.69159        -0.000005     -0.000010     -0.024611
      0.00000      0.00000     19.18977        -0.000006     -0.000005     -0.022139
      1.19860      2.07698      1.65907        -0.006694     -0.001961      0.001471
      1.18543      2.03990      8.61822        -0.009008     -0.003383      0.003378
      1.17572      2.04404     15.43991        -0.004888     -0.004655     -0.002399
      3.57636      6.19742      5.13443         0.006258      0.001959     -0.001281
      3.64909      6.37935     11.99209         0.011880      0.006330     -0.001086
      3.57910      6.19166     18.91783         0.006033      0.001804     -0.001659
      2.37807      8.27193      1.65907         0.005044     -0.004802      0.001471
      7.19283      0.00665      8.61822         0.007449     -0.006113      0.003373
      2.41801      8.26860     15.43992         0.006478     -0.001904     -0.002388
     -2.37923      8.27091      5.13443        -0.004831      0.004444     -0.001271
     -2.57314      8.24295     11.99209        -0.011423      0.007112     -0.001092
      2.40047      0.00377     18.91783        -0.004568      0.004317     -0.001654
     -3.57666      6.19590      1.65907         0.001655      0.006782      0.001476
      5.94998      6.22583      8.61822         0.001577      0.009516      0.003375
     -3.59375      6.23218     15.43991        -0.001585      0.006569     -0.002394
     -1.19713      2.07648      5.13443        -0.001440     -0.006401     -0.001276
     -1.07596      1.92252     11.99209        -0.000453     -0.013448     -0.001090
      8.34866      2.07698     18.91783        -0.001457     -0.006113     -0.001650
      0.00000      5.51495      6.88600        -0.000013     -0.000014      0.007126
      0.00000      5.51495     13.76900        -0.000013     -0.000003     -0.002333
      0.00000      5.51494     20.66785         0.000001      0.000005      0.002790
      4.77607      2.75746      6.83909         0.000004      0.000004      0.001446
      4.77607      2.75748     13.68023         0.000003     -0.000004     -0.003833
      4.77608      2.75747     20.64265         0.000005      0.000008     -0.002938
      4.77608      2.75747      3.40135         0.000000      0.000002      0.002964
      4.77607      2.75748     10.29866         0.000003     -0.000012      0.004140
      4.77608      2.75749     17.17032        -0.000010     -0.000016      0.003788
     -0.00000      5.51494      3.39038        -0.000010     -0.000006      0.001464
     -0.00001      5.51492     10.33246         0.000002      0.000023     -0.005122
     -0.00000      5.51495     17.18523        -0.000008     -0.000007      0.001831
      3.66769      0.25040      1.66385         0.001033      0.003324     -0.000525
      3.68495      0.25241      8.56509        -0.000594      0.001532     -0.000500
      3.66439      0.24854     15.48319         0.000833      0.003588      0.006031
      1.11248      8.02175      5.12086        -0.002547     -0.001990     -0.003441
      1.03956      8.01928     12.03031        -0.001095      0.001029     -0.004336
      1.10793      8.02213     18.94483         0.000101     -0.001503      0.000035
      7.50146      3.05110      1.66385        -0.003390     -0.000753     -0.000517
      7.49109      3.06504      8.56508        -0.001067     -0.001247     -0.000498
      7.50472      3.04919     15.48318        -0.003563     -0.001071      0.006039
     -2.72720      5.22498      5.12086         0.002980     -0.001233     -0.003456
     -2.68860      5.16307     12.03031        -0.000374     -0.001426     -0.004326
     -2.72525      5.22084     18.94483         0.001251      0.000846      0.000013
      3.15909      4.97091      1.66385         0.002353     -0.002570     -0.000521
      3.15220      4.95495      8.56509         0.001615     -0.000257     -0.000514
      3.15912      4.97469     15.48318         0.002723     -0.002508      0.006055
      1.61472      3.29809      5.12086        -0.000408      0.003173     -0.003460
      1.64903      3.36248     12.03031         0.001429      0.000401     -0.004326
      1.61732      3.30185     18.94483        -0.001333      0.000701      0.000110
      4.77608      8.27240      6.32231         0.000000      0.000003      0.005648
      4.77608      8.27241     16.86609        -0.000003     -0.000004      0.005829
     -4.77608      8.27241     20.16754        -0.000002     -0.000001      0.007946
     -4.77607      8.27241      2.87108        -0.000002      0.000003      0.012236
     -4.77607      8.27240      9.87950        -0.000003     -0.000002      0.017077
 -----------------------------------------------------------------------------------
    total drift:                                0.000063     -0.000018     -0.006954


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.00312152 eV

  energy  without entropy=     -926.00312152  energy(sigma->0) =     -926.00312152
 
 d Force = 0.9779543E-02[ 0.130E-02, 0.183E-01]  d Energy = 0.9713337E-02 0.662E-04
 d Force = 0.2092240E+02[ 0.208E+02, 0.210E+02]  d Ewald  = 0.2092234E+02 0.589E-04


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.55889     -0.00114      0.00018
     -0.00115    -38.56086      0.00014
      0.00018      0.00014    -41.65074
  FORCES: max atom, RMS     0.024611    0.010793
  FORCE total and by dimension    0.123535    0.024611
  Stress total and by dimension   68.618596   41.650736
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.294E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0582
 eigenvalue spectrum of G is  1.0582


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


    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   :      61191.66 KBytes
  max/ min on nodes  :       5729.22       4774.70

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   14.42: real time   14.49


----------------------------------------- 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    1.73
       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    1.81: real time    1.82

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.1728958E-03  (-0.3271996E-02)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8036926 magnetization 

 Broyden mixing:
  rms(total) = 0.74576E-02    rms(broyden)= 0.74484E-02
  rms(prec ) = 0.75280E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.17366655
  -Hartree energ DENC   =    -17287.48196810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56397347
  PAW double counting   =    101858.44679869  -101853.81954053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.76826965
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00329460 eV

  energy without entropy =     -926.00329460  energy(sigma->0) =     -926.00329460


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




----------------------------------------- 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    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.27

 eigenvalue-minimisations  :  4178
 total energy-change (2. order) :-0.6678485E-04  (-0.9215071E-04)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8043915 magnetization 

 Broyden mixing:
  rms(total) = 0.21141E-02    rms(broyden)= 0.21070E-02
  rms(prec ) = 0.22191E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1237
  1.1237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.17366655
  -Hartree energ DENC   =    -17287.17628060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54250295
  PAW double counting   =    101831.17573133  -101826.54671333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.05431326
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00336138 eV

  energy without entropy =     -926.00336138  energy(sigma->0) =     -926.00336138


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




----------------------------------------- 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    0.88: real time    0.88
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  4775
 total energy-change (2. order) : 0.1477760E-04  (-0.3455903E-05)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8039312 magnetization 

 Broyden mixing:
  rms(total) = 0.11301E-02    rms(broyden)= 0.11290E-02
  rms(prec ) = 0.11832E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6252
  1.0073  2.2430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.17366655
  -Hartree energ DENC   =    -17287.15060031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54184105
  PAW double counting   =    101824.97803907  -101820.34275368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.08558426
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00334660 eV

  energy without entropy =     -926.00334660  energy(sigma->0) =     -926.00334660


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




----------------------------------------- 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    0.74: real time    0.75
    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    1.29: real time    1.29

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.2129105E-05  (-0.2273168E-05)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8031685 magnetization 

 Broyden mixing:
  rms(total) = 0.38246E-03    rms(broyden)= 0.38184E-03
  rms(prec ) = 0.40443E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4463
  2.2449  1.0469  1.0469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.17366655
  -Hartree energ DENC   =    -17287.14861447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54247484
  PAW double counting   =    101818.40089027  -101813.75741941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.09638723
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00334448 eV

  energy without entropy =     -926.00334448  energy(sigma->0) =     -926.00334448


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




----------------------------------------- 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    0.48: real time    0.48
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.98: real time    0.98

 eigenvalue-minimisations  :  2497
 total energy-change (2. order) :-0.3501191E-07  (-0.1451271E-06)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8031685 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.17366655
  -Hartree energ DENC   =    -17287.13369411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54097863
  PAW double counting   =    101817.18842769  -101812.54339665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.11137160
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00334451 eV

  energy without entropy =     -926.00334451  energy(sigma->0) =     -926.00334451


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




 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 -71.7569       2 -71.4455       3 -71.4310       4 -71.5646       5 -71.2740
       6 -71.6936       7 -71.7569       8 -71.4455       9 -71.4310      10 -71.5646
      11 -71.2740      12 -71.6936      13 -71.7569      14 -71.4455      15 -71.4310
      16 -71.5646      17 -71.2740      18 -71.6936      19 -71.6762      20 -71.2509
      21 -71.6692      22 -71.7201      23 -71.3217      24 -71.5244      25 -71.6762
      26 -71.2510      27 -71.6692      28 -71.7201      29 -71.3216      30 -71.5244
      31 -71.6762      32 -71.2510      33 -71.6692      34 -71.7201      35 -71.3217
      36 -71.5245      37 -71.9711      38 -71.6043      39 -71.7517      40 -71.8695
      41 -71.4700      42 -71.9041      43 -71.9711      44 -71.6044      45 -71.7518
      46 -71.8695      47 -71.4700      48 -71.9041      49 -71.9711      50 -71.6043
      51 -71.7518      52 -71.8695      53 -71.4700      54 -71.9041      55 -71.9630
      56 -71.5893      57 -71.7128      58 -71.8544      59 -71.3760      60 -71.9083
      61 -71.9630      62 -71.5893      63 -71.7128      64 -71.8544      65 -71.3759
      66 -71.9083      67 -71.9630      68 -71.5894      69 -71.7128      70 -71.8544
      71 -71.3760      72 -71.9083      73 -71.4554      74 -70.4650      75 -71.1222
      76 -71.3191      77 -68.7159      78 -71.4211      79 -44.8814      80 -44.4838
      81 -44.6583      82 -44.7567      83 -43.9501      84 -44.8454      85 -44.8814
      86 -44.4838      87 -44.6583      88 -44.7566      89 -43.9501      90 -44.8454
      91 -44.8814      92 -44.4838      93 -44.6583      94 -44.7566      95 -43.9501
      96 -44.8454      97 -44.9254      98 -44.7270      99 -45.1476     100 -44.8364
     101 -44.7149     102 -45.0686     103 -45.1253     104 -44.6907     105 -45.0982
     106 -45.0744     107 -44.7009     108 -44.9460     109 -86.8092     110 -86.4463
     111 -86.5642     112 -86.6985     113 -86.3007     114 -86.7501     115 -86.8092
     116 -86.4463     117 -86.5642     118 -86.6985     119 -86.3007     120 -86.7501
     121 -86.8092     122 -86.4463     123 -86.5642     124 -86.6985     125 -86.3007
     126 -86.7501     127 -35.9947     128 -35.8267     129 -36.1451     130 -36.1705
     131 -34.0915
 
 
 
 E-fermi :   3.3578     XC(G=0): -10.0095     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2622      2.00000
      2     -36.2413      2.00000
      3     -36.2057      2.00000
      4     -36.1934      2.00000
      5     -36.1875      2.00000
      6     -36.0711      2.00000
      7     -36.0417      2.00000
      8     -36.0094      2.00000
      9     -36.0067      2.00000
     10     -36.0067      2.00000
     11     -35.9719      2.00000
     12     -35.9693      2.00000
     13     -35.9693      2.00000
     14     -35.9608      2.00000
     15     -35.8856      2.00000
     16     -35.8830      2.00000
     17     -35.8830      2.00000
     18     -35.8502      2.00000
     19     -35.8436      2.00000
     20     -35.8101      2.00000
     21     -35.8046      2.00000
     22     -35.7822      2.00000
     23     -35.7791      2.00000
     24     -35.7791      2.00000
     25     -35.6101      2.00000
     26     -35.6069      2.00000
     27     -35.6069      2.00000
     28     -35.0925      2.00000
     29     -35.0848      2.00000
     30     -35.0848      2.00000
     31     -18.5297      2.00000
     32     -18.4828      2.00000
     33     -18.4828      2.00000
     34     -18.4469      2.00000
     35     -18.3908      2.00000
     36     -18.3908      2.00000
     37     -18.3839      2.00000
     38     -18.3147      2.00000
     39     -18.3147      2.00000
     40     -18.2495      2.00000
     41     -18.1951      2.00000
     42     -18.1951      2.00000
     43     -18.1657      2.00000
     44     -18.0968      2.00000
     45     -18.0968      2.00000
     46     -18.0157      2.00000
     47     -17.9200      2.00000
     48     -17.9200      2.00000
     49     -17.7218      2.00000
     50     -17.5532      2.00000
     51     -17.4938      2.00000
     52     -17.4518      2.00000
     53     -17.4518      2.00000
     54     -17.4389      2.00000
     55     -17.4259      2.00000
     56     -17.3942      2.00000
     57     -17.3942      2.00000
     58     -17.3540      2.00000
     59     -17.3443      2.00000
     60     -17.3442      2.00000
     61     -17.3042      2.00000
     62     -17.3042      2.00000
     63     -17.3022      2.00000
     64     -17.2801      2.00000
     65     -17.2674      2.00000
     66     -17.2674      2.00000
     67     -17.2424      2.00000
     68     -17.2331      2.00000
     69     -17.2313      2.00000
     70     -17.2313      2.00000
     71     -17.2021      2.00000
     72     -17.2021      2.00000
     73     -17.1925      2.00000
     74     -17.1501      2.00000
     75     -17.1501      2.00000
     76     -17.1497      2.00000
     77     -17.1375      2.00000
     78     -17.1375      2.00000
     79     -17.1371      2.00000
     80     -17.1091      2.00000
     81     -17.1091      2.00000
     82     -17.1023      2.00000
     83     -17.0942      2.00000
     84     -17.0942      2.00000
     85     -17.0812      2.00000
     86     -17.0751      2.00000
     87     -17.0751      2.00000
     88     -17.0535      2.00000
     89     -17.0535      2.00000
     90     -17.0488      2.00000
     91     -17.0213      2.00000
     92     -17.0213      2.00000
     93     -16.9977      2.00000
     94     -16.9977      2.00000
     95     -16.9964      2.00000
     96     -16.9701      2.00000
     97     -16.9701      2.00000
     98     -16.9681      2.00000
     99     -16.9554      2.00000
    100     -16.9554      2.00000
    101     -16.9443      2.00000
    102     -16.9306      2.00000
    103     -16.9306      2.00000
    104     -16.9199      2.00000
    105     -16.8835      2.00000
    106     -16.8835      2.00000
    107     -16.8712      2.00000
    108     -16.8712      2.00000
    109     -16.8665      2.00000
    110     -16.8538      2.00000
    111     -16.8421      2.00000
    112     -16.8421      2.00000
    113     -16.8204      2.00000
    114     -16.8125      2.00000
    115     -16.8116      2.00000
    116     -16.8116      2.00000
    117     -16.7936      2.00000
    118     -16.7936      2.00000
    119     -16.7477      2.00000
    120     -16.7348      2.00000
    121     -16.7348      2.00000
    122     -16.7117      2.00000
    123     -16.7117      2.00000
    124     -16.6475      2.00000
    125     -16.6418      2.00000
    126     -16.6418      2.00000
    127     -16.6118      2.00000
    128     -16.5408      2.00000
    129     -16.5408      2.00000
    130     -16.3783      2.00000
    131     -16.2707      2.00000
    132     -16.2707      2.00000
    133     -16.2589      2.00000
    134     -16.2573      2.00000
    135     -16.2573      2.00000
    136     -16.2160      2.00000
    137     -16.0735      2.00000
    138     -16.0735      2.00000
    139     -15.7408      2.00000
    140     -15.6331      2.00000
    141     -15.6331      2.00000
    142     -15.5499      2.00000
    143     -15.5499      2.00000
    144     -15.5418      2.00000
    145     -15.5092      2.00000
    146     -15.5092      2.00000
    147     -15.5045      2.00000
    148     -15.4487      2.00000
    149     -15.4364      2.00000
    150     -15.4364      2.00000
    151     -15.4201      2.00000
    152     -15.4201      2.00000
    153     -15.4117      2.00000
    154     -15.3775      2.00000
    155     -15.3775      2.00000
    156     -15.3738      2.00000
    157     -15.3506      2.00000
    158     -15.3361      2.00000
    159     -15.3361      2.00000
    160     -15.3145      2.00000
    161     -15.3145      2.00000
    162     -15.3127      2.00000
    163     -15.2766      2.00000
    164     -15.2766      2.00000
    165     -15.2763      2.00000
    166     -15.2370      2.00000
    167     -15.2358      2.00000
    168     -15.2358      2.00000
    169     -15.1987      2.00000
    170     -15.1987      2.00000
    171     -15.1865      2.00000
    172     -15.1760      2.00000
    173     -15.1760      2.00000
    174     -15.1712      2.00000
    175     -15.0989      2.00000
    176     -15.0946      2.00000
    177     -15.0946      2.00000
    178     -15.0649      2.00000
    179     -15.0649      2.00000
    180     -15.0469      2.00000
    181     -15.0352      2.00000
    182     -15.0165      2.00000
    183     -15.0165      2.00000
    184     -15.0086      2.00000
    185     -14.9736      2.00000
    186     -14.9638      2.00000
    187     -14.9638      2.00000
    188     -14.9486      2.00000
    189     -14.8816      2.00000
    190     -14.8581      2.00000
    191     -14.8581      2.00000
    192     -14.8464      2.00000
    193     -14.8262      2.00000
    194     -14.8262      2.00000
    195     -14.8181      2.00000
    196     -14.6970      2.00000
    197     -13.9045      2.00000
    198     -10.8795      2.00000
    199      -5.4810      2.00000
    200      -5.2833      2.00000
    201      -5.1725      2.00000
    202      -5.1709      2.00000
    203      -5.1709      2.00000
    204      -5.0591      2.00000
    205      -5.0591      2.00000
    206      -5.0272      2.00000
    207      -5.0137      2.00000
    208      -5.0137      2.00000
    209      -4.9326      2.00000
    210      -4.8807      2.00000
    211      -4.8807      2.00000
    212      -4.7683      2.00000
    213      -4.7683      2.00000
    214      -4.7082      2.00000
    215      -4.6156      2.00000
    216      -4.6156      2.00000
    217      -3.2811      2.00000
    218      -3.2728      2.00000
    219      -3.2728      2.00000
    220      -3.2649      2.00000
    221      -3.1868      2.00000
    222      -3.1868      2.00000
    223      -3.1421      2.00000
    224      -3.1421      2.00000
    225      -3.1248      2.00000
    226      -3.0875      2.00000
    227      -3.0217      2.00000
    228      -3.0158      2.00000
    229      -3.0158      2.00000
    230      -2.9621      2.00000
    231      -2.9424      2.00000
    232      -2.9424      2.00000
    233      -2.9374      2.00000
    234      -2.8826      2.00000
    235      -2.8759      2.00000
    236      -2.8759      2.00000
    237      -2.8410      2.00000
    238      -2.8137      2.00000
    239      -2.8084      2.00000
    240      -2.8084      2.00000
    241      -2.7918      2.00000
    242      -2.7918      2.00000
    243      -2.7593      2.00000
    244      -2.7030      2.00000
    245      -2.7030      2.00000
    246      -2.6875      2.00000
    247      -2.6765      2.00000
    248      -2.6765      2.00000
    249      -2.6705      2.00000
    250      -2.6705      2.00000
    251      -2.6540      2.00000
    252      -2.6062      2.00000
    253      -2.6013      2.00000
    254      -2.6013      2.00000
    255      -2.5836      2.00000
    256      -2.5426      2.00000
    257      -2.5426      2.00000
    258      -2.5373      2.00000
    259      -2.5166      2.00000
    260      -2.4782      2.00000
    261      -2.4782      2.00000
    262      -2.4539      2.00000
    263      -2.4539      2.00000
    264      -2.4163      2.00000
    265      -2.3770      2.00000
    266      -2.3770      2.00000
    267      -2.3142      2.00000
    268      -2.2841      2.00000
    269      -2.2673      2.00000
    270      -2.2673      2.00000
    271      -2.2132      2.00000
    272      -2.1950      2.00000
    273      -2.1950      2.00000
    274      -1.9439      2.00000
    275      -1.5620      2.00000
    276      -1.2997      2.00000
    277      -1.2759      2.00000
    278      -1.1740      2.00000
    279      -1.1097      2.00000
    280      -1.0432      2.00000
    281      -1.0432      2.00000
    282      -0.9826      2.00000
    283      -0.9826      2.00000
    284      -0.9529      2.00000
    285      -0.9386      2.00000
    286      -0.8855      2.00000
    287      -0.8696      2.00000
    288      -0.8241      2.00000
    289      -0.8241      2.00000
    290      -0.8065      2.00000
    291      -0.7367      2.00000
    292      -0.7344      2.00000
    293      -0.7344      2.00000
    294      -0.6906      2.00000
    295      -0.6906      2.00000
    296      -0.6733      2.00000
    297      -0.6733      2.00000
    298      -0.6518      2.00000
    299      -0.6469      2.00000
    300      -0.6469      2.00000
    301      -0.6092      2.00000
    302      -0.5973      2.00000
    303      -0.5973      2.00000
    304      -0.5357      2.00000
    305      -0.5357      2.00000
    306      -0.5149      2.00000
    307      -0.5149      2.00000
    308      -0.4910      2.00000
    309      -0.4910      2.00000
    310      -0.4734      2.00000
    311      -0.4521      2.00000
    312      -0.4298      2.00000
    313      -0.4298      2.00000
    314      -0.3910      2.00000
    315      -0.3798      2.00000
    316      -0.3620      2.00000
    317      -0.3620      2.00000
    318      -0.3436      2.00000
    319      -0.3436      2.00000
    320      -0.3057      2.00000
    321      -0.3056      2.00000
    322      -0.2618      2.00000
    323      -0.2618      2.00000
    324      -0.1850      2.00000
    325      -0.1762      2.00000
    326      -0.1762      2.00000
    327      -0.1334      2.00000
    328      -0.1214      2.00000
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    486       9.3082      0.00000
    487       9.3161      0.00000
    488       9.3387      0.00000
    489       9.3485      0.00000
    490       9.3515      0.00000
    491       9.3781      0.00000
    492       9.3965      0.00000
    493       9.3993      0.00000
    494       9.4196      0.00000
    495       9.4333      0.00000
    496       9.4600      0.00000
    497       9.4788      0.00000
    498       9.4849      0.00000
    499       9.5006      0.00000
    500       9.5128      0.00000
    501       9.5361      0.00000
    502       9.5514      0.00000
    503       9.5596      0.00000
    504       9.5763      0.00000
    505       9.5946      0.00000
    506       9.6237      0.00000
    507       9.6362      0.00000
    508       9.6592      0.00000
    509       9.6682      0.00000
    510       9.6768      0.00000
    511       9.7029      0.00000
    512       9.7253      0.00000
    513       9.7439      0.00000
    514       9.7576      0.00000
    515       9.7822      0.00000
    516       9.7984      0.00000
    517       9.8093      0.00000
    518       9.8282      0.00000
    519       9.8449      0.00000
    520       9.8655      0.00000
    521       9.8827      0.00000
    522       9.9216      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2622      2.00000
      2     -36.2413      2.00000
      3     -36.2057      2.00000
      4     -36.1934      2.00000
      5     -36.1875      2.00000
      6     -36.0711      2.00000
      7     -36.0417      2.00000
      8     -36.0094      2.00000
      9     -36.0067      2.00000
     10     -36.0066      2.00000
     11     -35.9719      2.00000
     12     -35.9693      2.00000
     13     -35.9693      2.00000
     14     -35.9608      2.00000
     15     -35.8857      2.00000
     16     -35.8830      2.00000
     17     -35.8829      2.00000
     18     -35.8502      2.00000
     19     -35.8436      2.00000
     20     -35.8101      2.00000
     21     -35.8046      2.00000
     22     -35.7823      2.00000
     23     -35.7791      2.00000
     24     -35.7791      2.00000
     25     -35.6102      2.00000
     26     -35.6069      2.00000
     27     -35.6069      2.00000
     28     -35.0925      2.00000
     29     -35.0848      2.00000
     30     -35.0848      2.00000
     31     -18.5417      2.00000
     32     -18.4932      2.00000
     33     -18.4729      2.00000
     34     -18.4407      2.00000
     35     -18.4202      2.00000
     36     -18.3903      2.00000
     37     -18.3584      2.00000
     38     -18.3244      2.00000
     39     -18.2891      2.00000
     40     -18.2782      2.00000
     41     -18.2051      2.00000
     42     -18.1891      2.00000
     43     -18.1578      2.00000
     44     -18.1051      2.00000
     45     -18.0674      2.00000
     46     -18.0349      2.00000
     47     -17.9588      2.00000
     48     -17.8944      2.00000
     49     -17.5933      2.00000
     50     -17.5796      2.00000
     51     -17.4938      2.00000
     52     -17.4687      2.00000
     53     -17.4518      2.00000
     54     -17.4338      2.00000
     55     -17.4177      2.00000
     56     -17.3943      2.00000
     57     -17.3868      2.00000
     58     -17.3555      2.00000
     59     -17.3452      2.00000
     60     -17.3366      2.00000
     61     -17.3189      2.00000
     62     -17.3159      2.00000
     63     -17.2971      2.00000
     64     -17.2873      2.00000
     65     -17.2721      2.00000
     66     -17.2606      2.00000
     67     -17.2472      2.00000
     68     -17.2442      2.00000
     69     -17.2238      2.00000
     70     -17.2096      2.00000
     71     -17.2043      2.00000
     72     -17.1998      2.00000
     73     -17.1833      2.00000
     74     -17.1787      2.00000
     75     -17.1733      2.00000
     76     -17.1545      2.00000
     77     -17.1429      2.00000
     78     -17.1381      2.00000
     79     -17.1276      2.00000
     80     -17.1203      2.00000
     81     -17.1046      2.00000
     82     -17.1010      2.00000
     83     -17.0879      2.00000
     84     -17.0874      2.00000
     85     -17.0802      2.00000
     86     -17.0755      2.00000
     87     -17.0641      2.00000
     88     -17.0572      2.00000
     89     -17.0527      2.00000
     90     -17.0427      2.00000
     91     -17.0403      2.00000
     92     -17.0223      2.00000
     93     -17.0034      2.00000
     94     -16.9969      2.00000
     95     -16.9942      2.00000
     96     -16.9823      2.00000
     97     -16.9732      2.00000
     98     -16.9707      2.00000
     99     -16.9595      2.00000
    100     -16.9431      2.00000
    101     -16.9406      2.00000
    102     -16.9285      2.00000
    103     -16.9278      2.00000
    104     -16.9137      2.00000
    105     -16.9080      2.00000
    106     -16.8958      2.00000
    107     -16.8864      2.00000
    108     -16.8760      2.00000
    109     -16.8685      2.00000
    110     -16.8611      2.00000
    111     -16.8445      2.00000
    112     -16.8346      2.00000
    113     -16.8298      2.00000
    114     -16.8252      2.00000
    115     -16.8104      2.00000
    116     -16.8016      2.00000
    117     -16.7963      2.00000
    118     -16.7738      2.00000
    119     -16.7690      2.00000
    120     -16.7323      2.00000
    121     -16.7159      2.00000
    122     -16.6981      2.00000
    123     -16.6790      2.00000
    124     -16.6663      2.00000
    125     -16.6477      2.00000
    126     -16.6459      2.00000
    127     -16.6070      2.00000
    128     -16.5585      2.00000
    129     -16.5383      2.00000
    130     -16.3834      2.00000
    131     -16.2910      2.00000
    132     -16.2712      2.00000
    133     -16.2698      2.00000
    134     -16.2634      2.00000
    135     -16.2540      2.00000
    136     -16.1844      2.00000
    137     -16.0816      2.00000
    138     -16.0429      2.00000
    139     -15.6912      2.00000
    140     -15.6709      2.00000
    141     -15.5937      2.00000
    142     -15.5695      2.00000
    143     -15.5582      2.00000
    144     -15.5440      2.00000
    145     -15.5380      2.00000
    146     -15.5191      2.00000
    147     -15.4917      2.00000
    148     -15.4764      2.00000
    149     -15.4590      2.00000
    150     -15.4439      2.00000
    151     -15.4262      2.00000
    152     -15.4138      2.00000
    153     -15.3989      2.00000
    154     -15.3833      2.00000
    155     -15.3793      2.00000
    156     -15.3658      2.00000
    157     -15.3472      2.00000
    158     -15.3354      2.00000
    159     -15.3299      2.00000
    160     -15.3227      2.00000
    161     -15.3202      2.00000
    162     -15.2960      2.00000
    163     -15.2940      2.00000
    164     -15.2763      2.00000
    165     -15.2526      2.00000
    166     -15.2513      2.00000
    167     -15.2432      2.00000
    168     -15.2223      2.00000
    169     -15.2097      2.00000
    170     -15.1949      2.00000
    171     -15.1830      2.00000
    172     -15.1753      2.00000
    173     -15.1686      2.00000
    174     -15.1561      2.00000
    175     -15.1074      2.00000
    176     -15.1014      2.00000
    177     -15.0901      2.00000
    178     -15.0734      2.00000
    179     -15.0673      2.00000
    180     -15.0494      2.00000
    181     -15.0352      2.00000
    182     -15.0221      2.00000
    183     -15.0094      2.00000
    184     -14.9837      2.00000
    185     -14.9747      2.00000
    186     -14.9680      2.00000
    187     -14.9588      2.00000
    188     -14.9546      2.00000
    189     -14.8788      2.00000
    190     -14.8699      2.00000
    191     -14.8520      2.00000
    192     -14.8391      2.00000
    193     -14.8258      2.00000
    194     -14.8155      2.00000
    195     -14.8071      2.00000
    196     -14.6975      2.00000
    197     -13.8990      2.00000
    198     -10.8777      2.00000
    199      -5.3600      2.00000
    200      -5.2802      2.00000
    201      -5.2046      2.00000
    202      -5.1839      2.00000
    203      -5.1352      2.00000
    204      -5.0986      2.00000
    205      -5.0682      2.00000
    206      -5.0389      2.00000
    207      -5.0132      2.00000
    208      -4.9947      2.00000
    209      -4.9124      2.00000
    210      -4.8976      2.00000
    211      -4.8815      2.00000
    212      -4.7985      2.00000
    213      -4.7739      2.00000
    214      -4.7242      2.00000
    215      -4.6320      2.00000
    216      -4.5756      2.00000
    217      -3.4891      2.00000
    218      -3.4335      2.00000
    219      -3.3597      2.00000
    220      -3.2580      2.00000
    221      -3.2295      2.00000
    222      -3.2093      2.00000
    223      -3.1655      2.00000
    224      -3.1488      2.00000
    225      -3.1167      2.00000
    226      -3.0881      2.00000
    227      -3.0489      2.00000
    228      -3.0423      2.00000
    229      -3.0315      2.00000
    230      -3.0092      2.00000
    231      -2.9834      2.00000
    232      -2.9726      2.00000
    233      -2.9552      2.00000
    234      -2.9502      2.00000
    235      -2.8931      2.00000
    236      -2.8838      2.00000
    237      -2.8521      2.00000
    238      -2.8345      2.00000
    239      -2.8242      2.00000
    240      -2.7965      2.00000
    241      -2.7795      2.00000
    242      -2.7617      2.00000
    243      -2.7464      2.00000
    244      -2.7244      2.00000
    245      -2.7042      2.00000
    246      -2.6911      2.00000
    247      -2.6755      2.00000
    248      -2.6595      2.00000
    249      -2.6425      2.00000
    250      -2.6276      2.00000
    251      -2.6160      2.00000
    252      -2.6035      2.00000
    253      -2.5806      2.00000
    254      -2.5711      2.00000
    255      -2.5597      2.00000
    256      -2.5392      2.00000
    257      -2.5241      2.00000
    258      -2.4979      2.00000
    259      -2.4796      2.00000
    260      -2.4704      2.00000
    261      -2.4385      2.00000
    262      -2.4261      2.00000
    263      -2.3891      2.00000
    264      -2.3803      2.00000
    265      -2.3769      2.00000
    266      -2.3461      2.00000
    267      -2.2952      2.00000
    268      -2.2733      2.00000
    269      -2.2478      2.00000
    270      -2.2077      2.00000
    271      -2.1858      2.00000
    272      -2.1544      2.00000
    273      -2.0592      2.00000
    274      -1.9395      2.00000
    275      -1.5553      2.00000
    276      -1.2329      2.00000
    277      -1.1993      2.00000
    278      -1.1129      2.00000
    279      -1.0958      2.00000
    280      -1.0627      2.00000
    281      -1.0188      2.00000
    282      -0.9854      2.00000
    283      -0.9446      2.00000
    284      -0.9271      2.00000
    285      -0.8904      2.00000
    286      -0.8495      2.00000
    287      -0.8330      2.00000
    288      -0.8266      2.00000
    289      -0.8022      2.00000
    290      -0.7743      2.00000
    291      -0.7618      2.00000
    292      -0.7476      2.00000
    293      -0.7162      2.00000
    294      -0.7008      2.00000
    295      -0.6949      2.00000
    296      -0.6776      2.00000
    297      -0.6734      2.00000
    298      -0.6662      2.00000
    299      -0.6265      2.00000
    300      -0.6202      2.00000
    301      -0.6170      2.00000
    302      -0.5896      2.00000
    303      -0.5739      2.00000
    304      -0.5595      2.00000
    305      -0.5365      2.00000
    306      -0.5136      2.00000
    307      -0.4997      2.00000
    308      -0.4930      2.00000
    309      -0.4760      2.00000
    310      -0.4650      2.00000
    311      -0.4490      2.00000
    312      -0.4236      2.00000
    313      -0.4120      2.00000
    314      -0.4018      2.00000
    315      -0.3866      2.00000
    316      -0.3661      2.00000
    317      -0.3588      2.00000
    318      -0.3357      2.00000
    319      -0.3199      2.00000
    320      -0.3108      2.00000
    321      -0.3013      2.00000
    322      -0.2721      2.00000
    323      -0.2578      2.00000
    324      -0.2437      2.00000
    325      -0.2211      2.00000
    326      -0.2035      2.00000
    327      -0.1921      2.00000
    328      -0.1717      2.00000
    329      -0.1527      2.00000
    330      -0.1369      2.00000
    331      -0.1188      2.00000
    332      -0.0963      2.00000
    333      -0.0816      2.00000
    334      -0.0552      2.00000
    335      -0.0433      2.00000
    336      -0.0360      2.00000
    337      -0.0319      2.00000
    338       0.0008      2.00000
    339       0.0064      2.00000
    340       0.0291      2.00000
    341       0.0596      2.00000
    342       0.0847      2.00000
    343       0.1029      2.00000
    344       0.1141      2.00000
    345       0.1355      2.00000
    346       0.1476      2.00000
    347       0.1598      2.00000
    348       0.1669      2.00000
    349       0.2008      2.00000
    350       0.2141      2.00000
    351       0.2393      2.00000
    352       0.2845      2.00000
    353       0.3160      2.00000
    354       0.3252      2.00000
    355       0.3501      2.00000
    356       0.3862      2.00000
    357       0.4015      2.00000
    358       0.4308      2.00000
    359       0.4484      2.00000
    360       0.4787      2.00000
    361       0.5576      2.00000
    362       0.5795      2.00000
    363       0.6380      2.00000
    364       0.6551      2.00000
    365       0.6697      2.00000
    366       0.6828      2.00000
    367       0.7105      2.00000
    368       0.7843      2.00000
    369       0.8095      2.00000
    370       0.8457      2.00000
    371       0.8890      2.00000
    372       0.9330      2.00000
    373       0.9557      2.00000
    374       0.9593      2.00000
    375       0.9947      2.00000
    376       1.0002      2.00000
    377       1.0253      2.00000
    378       1.0369      2.00000
    379       1.0497      2.00000
    380       1.0829      2.00000
    381       1.0938      2.00000
    382       1.1267      2.00000
    383       1.1323      2.00000
    384       1.1472      2.00000
    385       1.1638      2.00000
    386       1.1798      2.00000
    387       1.1815      2.00000
    388       1.1959      2.00000
    389       1.2318      2.00000
    390       1.2477      2.00000
    391       1.2526      2.00000
    392       1.2720      2.00000
    393       1.2846      2.00000
    394       1.2992      2.00000
    395       1.3084      2.00000
    396       1.3322      2.00000
    397       1.3430      2.00000
    398       1.3483      2.00000
    399       1.3668      2.00000
    400       1.3790      2.00000
    401       1.3814      2.00000
    402       1.3971      2.00000
    403       1.4069      2.00000
    404       1.4230      2.00000
    405       1.4433      2.00000
    406       1.4589      2.00000
    407       1.4675      2.00000
    408       1.4747      2.00000
    409       1.4887      2.00000
    410       1.5042      2.00000
    411       1.5262      2.00000
    412       1.5416      2.00000
    413       1.5696      2.00000
    414       1.5882      2.00000
    415       1.6078      2.00000
    416       1.6253      2.00000
    417       1.6304      2.00000
    418       1.6426      2.00000
    419       1.6604      2.00000
    420       1.6727      2.00000
    421       1.6883      2.00000
    422       1.7183      2.00000
    423       1.7467      2.00000
    424       1.7531      2.00000
    425       1.8520      2.00000
    426       1.8694      2.00000
    427       1.8871      2.00000
    428       1.9180      2.00000
    429       1.9927      2.00000
    430       2.9304      2.00000
    431       2.9843      2.00000
    432       3.1183      2.00000
    433       7.5357      0.00000
    434       8.0155      0.00000
    435       8.0501      0.00000
    436       8.0919      0.00000
    437       8.2900      0.00000
    438       8.3199      0.00000
    439       8.3332      0.00000
    440       8.3609      0.00000
    441       8.3913      0.00000
    442       8.4457      0.00000
    443       8.4910      0.00000
    444       8.4997      0.00000
    445       8.5426      0.00000
    446       8.5602      0.00000
    447       8.6073      0.00000
    448       8.6285      0.00000
    449       8.6738      0.00000
    450       8.6892      0.00000
    451       8.7266      0.00000
    452       8.7621      0.00000
    453       8.7679      0.00000
    454       8.7805      0.00000
    455       8.7989      0.00000
    456       8.8046      0.00000
    457       8.8426      0.00000
    458       8.8461      0.00000
    459       8.8737      0.00000
    460       8.8770      0.00000
    461       8.9125      0.00000
    462       8.9452      0.00000
    463       8.9595      0.00000
    464       8.9797      0.00000
    465       9.0113      0.00000
    466       9.0172      0.00000
    467       9.0443      0.00000
    468       9.0712      0.00000
    469       9.0824      0.00000
    470       9.1006      0.00000
    471       9.1192      0.00000
    472       9.1262      0.00000
    473       9.1469      0.00000
    474       9.1681      0.00000
    475       9.1802      0.00000
    476       9.1890      0.00000
    477       9.2125      0.00000
    478       9.2253      0.00000
    479       9.2333      0.00000
    480       9.2423      0.00000
    481       9.2537      0.00000
    482       9.2590      0.00000
    483       9.2814      0.00000
    484       9.2872      0.00000
    485       9.2934      0.00000
    486       9.3082      0.00000
    487       9.3161      0.00000
    488       9.3387      0.00000
    489       9.3485      0.00000
    490       9.3515      0.00000
    491       9.3779      0.00000
    492       9.3965      0.00000
    493       9.3993      0.00000
    494       9.4196      0.00000
    495       9.4331      0.00000
    496       9.4600      0.00000
    497       9.4784      0.00000
    498       9.4844      0.00000
    499       9.5013      0.00000
    500       9.5123      0.00000
    501       9.5364      0.00000
    502       9.5493      0.00000
    503       9.5594      0.00000
    504       9.5725      0.00000
    505       9.5925      0.00000
    506       9.6203      0.00000
    507       9.6344      0.00000
    508       9.6574      0.00000
    509       9.6654      0.00000
    510       9.6852      0.00000
    511       9.7013      0.00000
    512       9.7223      0.00000
    513       9.7510      0.00000
    514       9.7730      0.00000
    515       9.7816      0.00000
    516       9.8019      0.00000
    517       9.8167      0.00000
    518       9.8441      0.00000
    519       9.8565      0.00000
    520       9.8642      0.00000
    521       9.8890      0.00000
    522       9.9038      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
 12.416 -15.125   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.125  18.447  -0.029   0.084   0.054   0.037  -0.106  -0.069
  0.023  -0.029  -8.619   0.026   0.020  10.381  -0.035  -0.027
 -0.066   0.084   0.026  -8.697  -0.053  -0.035  10.485   0.070
 -0.043   0.054   0.020  -0.053  -8.648  -0.027   0.070  10.420
 -0.029   0.037  10.381  -0.035  -0.027 -12.356   0.047   0.036
  0.083  -0.106  -0.035  10.485   0.070   0.047 -12.496  -0.094
  0.054  -0.069  -0.027   0.070  10.420   0.036  -0.094 -12.409
 total augmentation occupancy for first ion, spin component:           1
  2.918   0.521  -0.086   0.252   0.163  -0.037   0.111   0.072
  0.521   0.138  -0.081   0.235   0.152  -0.020   0.061   0.040
 -0.086  -0.081   2.211  -0.038  -0.043   0.263  -0.037  -0.030
  0.252   0.235  -0.038   2.379   0.111  -0.036   0.379   0.079
  0.163   0.152  -0.043   0.111   2.260  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.111   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -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    1.28: 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  -16778.13232-16778.11443-15968.39455    -0.00819    -0.00485    -0.00037
  Hartree  5649.10158  5649.11428  5988.93131    -0.00441    -0.00273     0.00129
  E(xc)   -4052.80112 -4052.80123 -4048.65652    -0.00013    -0.00000     0.00001
  Local   -2122.59558 -2122.62911 -3199.01179     0.00960     0.00741    -0.00104
  n-local -2180.75366 -2180.75319 -2192.00361     0.00218    -0.00009    -0.00019
  augment  1163.40918  1163.41139  1162.81478     0.00003     0.00003     0.00003
  Kinetic 15128.94829 15128.94691 15060.39795    -0.00034     0.00027     0.00040
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.80190   -38.80366   -41.90071    -0.00127     0.00004     0.00013
  in kB     -37.94333   -37.94505   -40.97358    -0.00124     0.00004     0.00013
  external pressure =      -38.95 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.945E+02 0.505E+01 0.106E+03   -.112E+03 0.429E+01 -.133E+03   0.174E+02 -.935E+01 0.270E+02   -.102E-02 0.269E-04 -.124E-02
   0.945E+02 0.264E+01 0.992E+02   -.112E+03 0.692E+01 -.125E+03   0.174E+02 -.956E+01 0.260E+02   -.929E-03 0.554E-04 -.107E-02
   0.993E+02 0.954E+01 0.110E+03   -.118E+03 -.153E+01 -.138E+03   0.188E+02 -.801E+01 0.278E+02   -.147E-02 0.233E-03 -.113E-02
   -.882E+02 -.361E+01 -.105E+03   0.105E+03 -.630E+01 0.134E+03   -.170E+02 0.991E+01 -.282E+02   0.655E-03 -.252E-03 0.107E-02
   -.977E+02 -.495E+01 -.109E+03   0.116E+03 -.420E+01 0.135E+03   -.180E+02 0.915E+01 -.259E+02   0.132E-02 -.105E-03 0.713E-03
   -.893E+02 -.653E+00 -.975E+02   0.106E+03 -.991E+01 0.125E+03   -.163E+02 0.106E+02 -.271E+02   0.698E-03 -.612E-04 0.116E-02
   -.516E+02 0.793E+02 0.106E+03   0.522E+02 -.990E+02 -.133E+03   -.616E+00 0.198E+02 0.270E+02   0.486E-03 -.899E-03 -.124E-02
   -.495E+02 0.805E+02 0.992E+02   0.500E+02 -.100E+03 -.125E+03   -.445E+00 0.199E+02 0.260E+02   0.416E-03 -.833E-03 -.107E-02
   -.579E+02 0.812E+02 0.110E+03   0.604E+02 -.102E+03 -.138E+03   -.248E+01 0.203E+02 0.278E+02   0.531E-03 -.139E-02 -.112E-02
   0.472E+02 -.746E+02 -.105E+03   -.472E+02 0.943E+02 0.134E+03   -.707E-01 -.197E+02 -.282E+02   -.110E-03 0.692E-03 0.106E-02
   0.531E+02 -.821E+02 -.109E+03   -.542E+02 0.102E+03 0.135E+03   0.110E+01 -.202E+02 -.259E+02   -.569E-03 0.120E-02 0.715E-03
   0.452E+02 -.770E+02 -.975E+02   -.443E+02 0.965E+02 0.125E+03   -.976E+00 -.194E+02 -.271E+02   -.296E-03 0.634E-03 0.116E-02
   -.429E+02 -.843E+02 0.106E+03   0.597E+02 0.948E+02 -.133E+03   -.168E+02 -.104E+02 0.270E+02   0.533E-03 0.870E-03 -.124E-02
   -.450E+02 -.831E+02 0.992E+02   0.619E+02 0.935E+02 -.125E+03   -.170E+02 -.103E+02 0.260E+02   0.513E-03 0.776E-03 -.107E-02
   -.414E+02 -.908E+02 0.110E+03   0.577E+02 0.103E+03 -.138E+03   -.164E+02 -.123E+02 0.278E+02   0.935E-03 0.115E-02 -.112E-02
   0.410E+02 0.782E+02 -.105E+03   -.581E+02 -.880E+02 0.134E+03   0.171E+02 0.979E+01 -.282E+02   -.545E-03 -.441E-03 0.107E-02
   0.445E+02 0.871E+02 -.109E+03   -.615E+02 -.981E+02 0.135E+03   0.169E+02 0.111E+02 -.259E+02   -.750E-03 -.109E-02 0.716E-03
   0.441E+02 0.777E+02 -.975E+02   -.614E+02 -.866E+02 0.125E+03   0.173E+02 0.887E+01 -.271E+02   -.397E-03 -.573E-03 0.116E-02
   -.934E+02 -.307E+01 0.104E+03   0.110E+03 -.659E+01 -.130E+03   -.170E+02 0.966E+01 0.266E+02   0.100E-02 -.771E-04 -.141E-02
   -.728E+02 0.320E+01 0.912E+02   0.881E+02 -.140E+02 -.119E+03   -.153E+02 0.108E+02 0.274E+02   0.709E-03 -.908E-04 -.627E-03
   -.923E+02 -.789E+01 0.111E+03   0.110E+03 -.108E+01 -.139E+03   -.177E+02 0.898E+01 0.275E+02   0.110E-02 -.468E-04 -.113E-02
   0.895E+02 0.258E+01 -.101E+03   -.106E+03 0.769E+01 0.128E+03   0.167E+02 -.103E+02 -.276E+02   -.621E-03 0.166E-03 0.104E-02
   0.727E+02 0.132E+01 -.117E+03   -.888E+02 0.893E+01 0.146E+03   0.162E+02 -.103E+02 -.286E+02   -.623E-03 0.695E-04 0.148E-02
   0.826E+02 -.537E+01 -.947E+02   -.975E+02 0.168E+02 0.122E+03   0.149E+02 -.114E+02 -.271E+02   -.627E-03 0.124E-03 0.126E-02
   0.494E+02 -.794E+02 0.104E+03   -.495E+02 0.989E+02 -.130E+03   0.126E+00 -.195E+02 0.266E+02   -.433E-03 0.904E-03 -.141E-02
   0.336E+02 -.646E+02 0.912E+02   -.319E+02 0.833E+02 -.119E+03   -.169E+01 -.186E+02 0.274E+02   -.277E-03 0.660E-03 -.625E-03
   0.530E+02 -.760E+02 0.111E+03   -.541E+02 0.958E+02 -.139E+03   0.109E+01 -.198E+02 0.275E+02   -.511E-03 0.974E-03 -.113E-02
   -.470E+02 0.762E+02 -.101E+03   0.464E+02 -.958E+02 0.128E+03   0.555E+00 0.196E+02 -.276E+02   0.167E-03 -.621E-03 0.104E-02
   -.375E+02 0.623E+02 -.117E+03   0.367E+02 -.814E+02 0.146E+03   0.792E+00 0.191E+02 -.286E+02   0.251E-03 -.575E-03 0.148E-02
   -.366E+02 0.742E+02 -.947E+02   0.342E+02 -.928E+02 0.122E+03   0.244E+01 0.186E+02 -.271E+02   0.206E-03 -.605E-03 0.126E-02
   0.440E+02 0.824E+02 0.104E+03   -.609E+02 -.923E+02 -.130E+03   0.169E+02 0.988E+01 0.266E+02   -.566E-03 -.827E-03 -.141E-02
   0.392E+02 0.614E+02 0.912E+02   -.562E+02 -.693E+02 -.119E+03   0.170E+02 0.786E+01 0.274E+02   -.434E-03 -.570E-03 -.626E-03
   0.393E+02 0.839E+02 0.111E+03   -.559E+02 -.947E+02 -.139E+03   0.166E+02 0.109E+02 0.275E+02   -.589E-03 -.929E-03 -.114E-02
   -.425E+02 -.788E+02 -.101E+03   0.598E+02 0.881E+02 0.128E+03   -.172E+02 -.931E+01 -.276E+02   0.453E-03 0.451E-03 0.104E-02
   -.352E+02 -.636E+02 -.117E+03   0.521E+02 0.725E+02 0.146E+03   -.170E+02 -.888E+01 -.286E+02   0.372E-03 0.506E-03 0.147E-02
   -.459E+02 -.688E+02 -.947E+02   0.633E+02 0.760E+02 0.122E+03   -.173E+02 -.720E+01 -.271E+02   0.419E-03 0.481E-03 0.126E-02
   -.637E+02 -.269E+02 0.271E+01   0.893E+02 0.465E+02 -.261E+01   -.257E+02 -.196E+02 -.102E+00   0.999E-03 0.848E-03 -.232E-04
   -.638E+02 -.264E+02 -.425E+01   0.897E+02 0.457E+02 0.481E+01   -.259E+02 -.194E+02 -.561E+00   0.101E-02 0.955E-03 0.214E-03
   -.633E+02 -.229E+02 0.220E+01   0.889E+02 0.419E+02 -.175E+01   -.256E+02 -.190E+02 -.443E+00   0.102E-02 0.751E-03 0.215E-03
   0.631E+02 0.256E+02 0.260E+01   -.887E+02 -.450E+02 -.264E+01   0.256E+02 0.194E+02 0.404E-01   -.105E-02 -.935E-03 -.283E-03
   0.656E+02 0.208E+02 -.105E+02   -.917E+02 -.393E+02 0.979E+01   0.261E+02 0.186E+02 0.721E+00   -.991E-03 -.782E-03 0.131E-04
   0.637E+02 0.280E+02 0.749E+01   -.894E+02 -.477E+02 -.764E+01   0.257E+02 0.197E+02 0.143E+00   -.111E-02 -.925E-03 0.687E-04
   0.552E+02 -.417E+02 0.271E+01   -.850E+02 0.541E+02 -.261E+01   0.298E+02 -.124E+02 -.102E+00   -.123E-02 0.439E-03 -.245E-04
   0.547E+02 -.421E+02 -.425E+01   -.845E+02 0.548E+02 0.481E+01   0.297E+02 -.128E+02 -.561E+00   -.133E-02 0.393E-03 0.215E-03
   0.515E+02 -.433E+02 0.220E+01   -.807E+02 0.560E+02 -.175E+01   0.292E+02 -.127E+02 -.443E+00   -.116E-02 0.511E-03 0.216E-03
   -.537E+02 0.418E+02 0.260E+01   0.833E+02 -.543E+02 -.264E+01   -.296E+02 0.125E+02 0.405E-01   0.134E-02 -.442E-03 -.283E-03
   -.508E+02 0.464E+02 -.105E+02   0.799E+02 -.597E+02 0.979E+01   -.291E+02 0.134E+02 0.721E+00   0.117E-02 -.469E-03 0.120E-04
   -.561E+02 0.411E+02 0.750E+01   0.860E+02 -.535E+02 -.764E+01   -.299E+02 0.124E+02 0.144E+00   0.136E-02 -.497E-03 0.698E-04
   0.852E+01 0.686E+02 0.272E+01   -.438E+01 -.101E+03 -.261E+01   -.413E+01 0.320E+02 -.102E+00   0.234E-03 -.129E-02 -.235E-04
   0.908E+01 0.684E+02 -.425E+01   -.527E+01 -.101E+03 0.481E+01   -.381E+01 0.321E+02 -.561E+00   0.322E-03 -.135E-02 0.215E-03
   0.118E+02 0.663E+02 0.220E+01   -.814E+01 -.979E+02 -.175E+01   -.364E+01 0.317E+02 -.443E+00   0.136E-03 -.126E-02 0.215E-03
   -.939E+01 -.674E+02 0.260E+01   0.536E+01 0.993E+02 -.264E+01   0.403E+01 -.319E+02 0.405E-01   -.284E-03 0.138E-02 -.282E-03
   -.148E+02 -.672E+02 -.105E+02   0.118E+02 0.991E+02 0.979E+01   0.300E+01 -.319E+02 0.721E+00   -.181E-03 0.125E-02 0.125E-04
   -.758E+01 -.692E+02 0.750E+01   0.336E+01 0.101E+03 -.764E+01   0.422E+01 -.321E+02 0.144E+00   -.247E-03 0.142E-02 0.691E-04
   -.852E+02 0.105E+02 0.556E+01   0.113E+03 0.457E+01 -.609E+01   -.283E+02 -.151E+02 0.524E+00   0.122E-02 0.138E-03 -.834E-04
   -.872E+02 0.140E+02 0.151E+01   0.116E+03 0.731E+00 -.237E+01   -.286E+02 -.147E+02 0.855E+00   0.115E-02 0.396E-03 -.678E-05
   -.882E+02 0.103E+02 0.112E+02   0.117E+03 0.427E+01 -.133E+02   -.286E+02 -.146E+02 0.219E+01   0.130E-02 0.161E-03 -.815E-04
   0.852E+02 -.983E+01 0.249E+01   -.113E+03 -.515E+01 -.262E+01   0.283E+02 0.150E+02 0.127E+00   -.127E-02 -.115E-03 -.226E-03
   0.998E+02 -.241E+02 -.177E+02   -.130E+03 0.983E+01 0.193E+02   0.301E+02 0.143E+02 -.159E+01   -.105E-02 -.250E-03 0.233E-03
   0.849E+02 -.113E+02 0.764E+01   -.113E+03 -.366E+01 -.835E+01   0.282E+02 0.150E+02 0.712E+00   -.120E-02 -.177E-03 0.167E-03
   0.335E+02 -.790E+02 0.556E+01   -.607E+02 0.960E+02 -.609E+01   0.272E+02 -.169E+02 0.524E+00   -.731E-03 0.993E-03 -.838E-04
   0.315E+02 -.825E+02 0.151E+01   -.586E+02 0.100E+03 -.237E+01   0.270E+02 -.175E+02 0.855E+00   -.916E-03 0.798E-03 -.821E-05
   0.352E+02 -.816E+02 0.112E+02   -.621E+02 0.991E+02 -.133E+02   0.270E+02 -.175E+02 0.219E+01   -.792E-03 0.105E-02 -.833E-04
   -.341E+02 0.787E+02 0.249E+01   0.612E+02 -.957E+02 -.261E+01   -.271E+02 0.170E+02 0.127E+00   0.729E-03 -.104E-02 -.228E-03
   -.291E+02 0.985E+02 -.177E+02   0.564E+02 -.117E+03 0.193E+02   -.274E+02 0.189E+02 -.160E+01   0.742E-03 -.785E-03 0.234E-03
   -.326E+02 0.792E+02 0.764E+01   0.597E+02 -.961E+02 -.835E+01   -.271E+02 0.169E+02 0.712E+00   0.753E-03 -.950E-03 0.167E-03
   0.517E+02 0.686E+02 0.556E+01   -.528E+02 -.101E+03 -.609E+01   0.109E+01 0.320E+02 0.524E+00   -.495E-03 -.113E-02 -.834E-04
   0.557E+02 0.685E+02 0.151E+01   -.573E+02 -.101E+03 -.237E+01   0.160E+01 0.322E+02 0.855E+00   -.234E-03 -.119E-02 -.810E-05
   0.531E+02 0.713E+02 0.112E+02   -.548E+02 -.103E+03 -.133E+02   0.166E+01 0.321E+02 0.219E+01   -.512E-03 -.121E-02 -.810E-04
   -.511E+02 -.689E+02 0.249E+01   0.523E+02 0.101E+03 -.262E+01   -.115E+01 -.320E+02 0.127E+00   0.536E-03 0.116E-02 -.227E-03
   -.708E+02 -.744E+02 -.177E+02   0.735E+02 0.108E+03 0.193E+02   -.267E+01 -.332E+02 -.160E+01   0.307E-03 0.104E-02 0.233E-03
   -.523E+02 -.679E+02 0.764E+01   0.534E+02 0.998E+02 -.835E+01   -.111E+01 -.319E+02 0.712E+00   0.450E-03 0.113E-02 0.168E-03
   -.191E-03 -.577E-03 0.338E+02   0.163E-03 0.591E-03 -.666E+02   0.322E-04 -.149E-04 0.328E+02   -.115E-05 0.402E-06 -.661E-03
   -.297E-03 0.362E-03 0.539E+02   0.254E-03 -.469E-03 -.800E+02   0.446E-04 0.105E-03 0.260E+02   -.123E-05 -.858E-06 0.262E-03
   -.104E-04 0.868E-04 0.354E+02   -.312E-03 -.240E-03 -.681E+02   0.322E-03 0.150E-03 0.327E+02   0.508E-06 -.208E-05 -.110E-02
   0.216E-03 0.644E-03 0.363E+02   -.148E-03 -.548E-03 -.689E+02   -.719E-04 -.963E-04 0.326E+02   0.110E-05 0.787E-06 -.141E-02
   -.659E-03 0.950E-03 -.308E+02   0.701E-03 -.953E-03 0.309E+02   -.434E-04 -.137E-05 -.173E+00   0.164E-06 -.377E-05 0.103E-03
   0.419E-03 0.588E-03 0.277E+02   -.456E-03 -.508E-03 -.604E+02   0.309E-04 -.829E-04 0.326E+02   0.281E-06 -.202E-05 -.157E-02
   0.107E+03 0.497E+02 0.111E+02   -.105E+03 -.504E+02 -.109E+02   -.193E+01 0.685E+00 -.178E+00   -.394E-03 -.636E-03 -.149E-03
   0.101E+03 0.376E+02 0.190E+02   -.994E+02 -.387E+02 -.182E+02   -.173E+01 0.114E+01 -.823E+00   -.295E-03 -.420E-03 0.313E-03
   0.106E+03 0.495E+02 0.554E+01   -.104E+03 -.506E+02 -.605E+01   -.192E+01 0.105E+01 0.501E+00   -.458E-03 -.907E-03 -.159E-04
   -.106E+03 -.479E+02 0.167E+02   0.104E+03 0.487E+02 -.161E+02   0.193E+01 -.756E+00 -.648E+00   0.375E-03 0.535E-03 -.512E-03
   -.916E+02 -.110E+02 -.469E+02   0.911E+02 0.143E+02 0.461E+02   0.484E+00 -.332E+01 0.765E+00   0.484E-03 0.682E-03 0.356E-03
   -.106E+03 -.500E+02 0.814E+01   0.104E+03 0.506E+02 -.831E+01   0.196E+01 -.582E+00 0.168E+00   0.501E-03 0.625E-03 -.474E-04
   -.964E+02 0.676E+02 0.111E+02   0.961E+02 -.656E+02 -.109E+02   0.373E+00 -.202E+01 -.178E+00   0.752E-03 -.220E-04 -.152E-03
   -.831E+02 0.688E+02 0.190E+02   0.832E+02 -.667E+02 -.182E+02   -.124E+00 -.206E+01 -.823E+00   0.514E-03 -.438E-04 0.313E-03
   -.959E+02 0.670E+02 0.554E+01   0.958E+02 -.648E+02 -.605E+01   0.549E-01 -.219E+01 0.500E+00   0.102E-02 0.549E-04 -.143E-04
   0.945E+02 -.678E+02 0.167E+02   -.942E+02 0.658E+02 -.161E+02   -.311E+00 0.205E+01 -.648E+00   -.657E-03 0.504E-04 -.509E-03
   0.553E+02 -.738E+02 -.469E+02   -.580E+02 0.717E+02 0.461E+02   0.263E+01 0.208E+01 0.765E+00   -.825E-03 0.773E-04 0.353E-03
   0.962E+02 -.666E+02 0.813E+01   -.957E+02 0.646E+02 -.830E+01   -.474E+00 0.199E+01 0.168E+00   -.792E-03 0.117E-03 -.420E-04
   -.104E+02 -.117E+03 0.111E+02   0.879E+01 0.116E+03 -.109E+02   0.156E+01 0.133E+01 -.178E+00   -.357E-03 0.660E-03 -.149E-03
   -.180E+02 -.106E+03 0.190E+02   0.162E+02 0.105E+03 -.182E+02   0.185E+01 0.925E+00 -.823E+00   -.216E-03 0.466E-03 0.313E-03
   -.101E+02 -.117E+03 0.554E+01   0.824E+01 0.115E+03 -.605E+01   0.187E+01 0.114E+01 0.501E+00   -.555E-03 0.853E-03 -.195E-04
   0.115E+02 0.116E+03 0.168E+02   -.990E+01 -.114E+03 -.161E+02   -.162E+01 -.129E+01 -.648E+00   0.278E-03 -.596E-03 -.508E-03
   0.363E+02 0.848E+02 -.469E+02   -.331E+02 -.861E+02 0.461E+02   -.311E+01 0.124E+01 0.765E+00   0.346E-03 -.753E-03 0.349E-03
   0.957E+01 0.117E+03 0.814E+01   -.809E+01 -.115E+03 -.831E+01   -.148E+01 -.140E+01 0.168E+00   0.293E-03 -.749E-03 -.448E-04
   -.756E-03 0.157E-02 -.368E+02   0.709E-03 -.157E-02 0.379E+02   0.373E-04 -.149E-04 -.102E+01   0.149E-05 0.181E-05 0.270E-03
   0.489E-03 0.310E-02 -.760E+02   -.468E-03 -.305E-02 0.750E+02   -.272E-04 -.605E-04 0.926E+00   -.237E-05 0.206E-05 0.207E-03
   0.590E-03 0.125E-03 -.484E+02   -.589E-03 -.134E-03 0.484E+02   -.403E-05 0.195E-04 -.428E-01   0.157E-05 -.118E-05 0.315E-03
   -.167E-02 -.265E-02 0.649E+02   0.165E-02 0.262E-02 -.643E+02   0.276E-04 0.267E-04 -.626E+00   0.976E-07 -.515E-07 -.517E-03
   -.148E-02 -.109E-02 0.260E+02   0.145E-02 0.105E-02 -.269E+02   0.295E-04 0.334E-04 0.956E+00   0.103E-05 -.571E-07 -.452E-03
   -.785E-04 -.152E-02 0.549E+02   0.898E-04 0.149E-02 -.554E+02   -.272E-05 0.346E-04 0.444E+00   -.193E-05 0.148E-06 -.454E-03
   -.285E-03 -.221E-02 -.422E+02   0.303E-03 0.219E-02 0.427E+02   -.118E-04 0.290E-04 -.444E+00   -.326E-05 0.196E-06 -.376E-05
   -.186E-02 -.654E-03 -.592E+02   0.184E-02 0.657E-03 0.600E+02   0.219E-04 -.127E-04 -.849E+00   0.168E-05 -.165E-05 0.847E-03
   0.194E-02 0.281E-02 -.460E+02   -.189E-02 -.277E-02 0.459E+02   -.672E-04 -.679E-04 0.130E+00   -.135E-05 0.400E-05 0.476E-03
   0.175E-04 0.223E-02 0.600E+02   -.328E-04 -.221E-02 -.598E+02   0.736E-05 -.193E-04 -.134E+00   0.911E-06 -.602E-06 -.759E-03
   -.375E-02 -.267E-02 0.451E+02   0.364E-02 0.261E-02 -.451E+02   0.116E-03 0.792E-04 0.107E-01   -.180E-05 0.135E-05 0.323E-04
   0.361E-03 0.282E-02 0.529E+02   -.368E-03 -.278E-02 -.535E+02   0.317E-05 -.516E-04 0.606E+00   -.187E-06 0.274E-05 -.245E-03
   0.987E+01 0.407E+02 0.382E+01   -.110E+02 -.400E+02 -.362E+01   0.112E+01 -.695E+00 -.202E+00   -.203E-03 0.300E-04 -.272E-04
   0.780E+01 0.416E+02 -.142E+01   -.879E+01 -.409E+02 0.198E+01   0.100E+01 -.685E+00 -.560E+00   -.224E-03 -.308E-04 0.156E-03
   0.807E+01 0.381E+02 0.530E+01   -.933E+01 -.373E+02 -.558E+01   0.126E+01 -.854E+00 0.277E+00   -.299E-03 0.127E-03 0.163E-03
   -.947E+01 -.400E+02 0.238E+01   0.106E+02 0.393E+02 -.191E+01   -.116E+01 0.753E+00 -.474E+00   0.165E-03 0.250E-05 -.266E-03
   -.550E+01 -.433E+02 -.109E+02   0.595E+01 0.425E+02 0.108E+02   -.458E+00 0.747E+00 0.115E+00   0.323E-03 0.737E-04 0.698E-05
   -.999E+01 -.409E+02 0.616E+01   0.111E+02 0.403E+02 -.621E+01   -.113E+01 0.615E+00 0.461E-01   0.239E-03 0.622E-04 0.802E-04
   -.402E+02 -.118E+02 0.382E+01   0.401E+02 0.105E+02 -.362E+01   0.424E-01 0.132E+01 -.202E+00   0.759E-04 -.189E-03 -.270E-04
   -.399E+02 -.140E+02 -.142E+01   0.398E+02 0.128E+02 0.198E+01   0.928E-01 0.121E+01 -.560E+00   0.137E-03 -.178E-03 0.155E-03
   -.371E+02 -.121E+02 0.530E+01   0.370E+02 0.106E+02 -.558E+01   0.107E+00 0.152E+01 0.277E+00   0.367E-04 -.322E-03 0.163E-03
   0.394E+02 0.118E+02 0.238E+01   -.393E+02 -.104E+02 -.191E+01   -.700E-01 -.139E+01 -.474E+00   -.847E-04 0.142E-03 -.266E-03
   0.402E+02 0.169E+02 -.109E+02   -.398E+02 -.161E+02 0.108E+02   -.418E+00 -.770E+00 0.115E+00   -.226E-03 0.245E-03 0.797E-05
   0.404E+02 0.118E+02 0.616E+01   -.404E+02 -.105E+02 -.621E+01   0.308E-01 -.128E+01 0.461E-01   -.175E-03 0.176E-03 0.803E-04
   0.303E+02 -.289E+02 0.382E+01   -.292E+02 0.295E+02 -.362E+01   -.116E+01 -.621E+00 -.202E+00   0.125E-03 0.159E-03 -.266E-04
   0.321E+02 -.276E+02 -.142E+01   -.310E+02 0.281E+02 0.198E+01   -.109E+01 -.524E+00 -.560E+00   0.853E-04 0.209E-03 0.155E-03
   0.290E+02 -.261E+02 0.530E+01   -.276E+02 0.267E+02 -.558E+01   -.137E+01 -.668E+00 0.277E+00   0.262E-03 0.195E-03 0.164E-03
   -.299E+02 0.282E+02 0.238E+01   0.287E+02 -.288E+02 -.191E+01   0.123E+01 0.632E+00 -.474E+00   -.791E-04 -.144E-03 -.267E-03
   -.347E+02 0.264E+02 -.109E+02   0.339E+02 -.264E+02 0.108E+02   0.876E+00 0.233E-01 0.115E+00   -.986E-04 -.318E-03 0.755E-05
   -.304E+02 0.291E+02 0.616E+01   0.293E+02 -.298E+02 -.621E+01   0.110E+01 0.669E+00 0.460E-01   -.633E-04 -.236E-03 0.842E-04
   0.635E-04 0.245E-03 -.749E+02   -.760E-04 -.264E-03 0.827E+02   0.127E-04 0.223E-04 -.782E+01   0.115E-06 0.933E-07 -.299E-04
   -.541E-03 -.215E-03 -.712E+02   0.605E-03 0.245E-03 0.791E+02   -.673E-04 -.321E-04 -.791E+01   -.263E-07 -.449E-06 0.365E-04
   -.206E-04 0.166E-03 -.745E+02   0.259E-04 -.190E-03 0.823E+02   -.703E-05 0.227E-04 -.787E+01   0.883E-07 -.140E-06 0.545E-04
   -.230E-04 -.839E-06 -.747E+02   0.248E-04 0.376E-05 0.825E+02   -.357E-05 -.466E-06 -.786E+01   0.168E-07 0.610E-07 0.120E-04
   -.114E-03 -.734E-04 -.553E+02   0.112E-03 0.904E-04 0.619E+02   -.152E-05 -.189E-04 -.659E+01   -.842E-07 -.150E-06 0.910E-04
 -----------------------------------------------------------------------------------------------
   0.150E-03 -.448E-03 -.117E+03   -.189E-12 -.457E-12 0.320E-12   -.117E-03 0.469E-03 0.117E+03   0.395E-05 -.573E-05 -.339E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84105      0.68299      0.42068         0.001542     -0.005753     -0.001929
      2.84895      0.68392      7.32317        -0.001834     -0.005049      0.000560
      2.76705      0.63944     14.28298         0.000522      0.000296      0.004686
      1.90379      7.56794      6.37251        -0.011401     -0.000568      0.002750
      1.90558      7.60905     13.25493         0.003915      0.000064     -0.007116
      1.87665      7.54811     20.21000        -0.007434      0.002902      0.003885
      7.54016      2.11892      0.42068         0.004214      0.004191     -0.001902
      7.53541      2.12528      7.32317         0.005277      0.000988      0.000594
      7.61486      2.07661     14.28298        -0.000515      0.000294      0.004650
     -2.72985      6.13718      6.37252         0.006184     -0.009608      0.002738
     -2.76634      6.11818     13.25492        -0.002017      0.003346     -0.007097
     -2.69911      6.12360     20.21000         0.001197     -0.007907      0.003886
      3.94704      5.47051      0.42069        -0.005747      0.001534     -0.001917
      3.94389      5.46320      7.32317        -0.003450      0.004105      0.000557
      3.94633      5.55636     14.28298        -0.000006     -0.000603      0.004690
      0.82606      2.83970      6.37252         0.005228      0.010160      0.002733
      0.86074      2.81758     13.25492        -0.001871     -0.003421     -0.007101
      0.82245      2.87313     20.21000         0.006245      0.004978      0.003909
      1.92561      7.57777      3.86925        -0.003272      0.002512     -0.002496
      1.76737      7.53609     10.74497        -0.007248      0.001387     -0.005275
      1.94486      7.59939     17.70799        -0.004778      0.002985     -0.002804
      2.88827      0.71561      2.92244         0.012571      0.001438      0.004986
      2.92066      0.72370      9.82687         0.010908     -0.003716      0.006389
      2.96020      0.75772     16.77559         0.012289     -0.000716      0.009094
     -2.74927      6.15116      3.86926        -0.000545     -0.004097     -0.002503
     -2.63402      6.03494     10.74496         0.002382     -0.006971     -0.005260
     -2.77761      6.15701     17.70799        -0.000204     -0.005611     -0.002806
      7.48828      2.14350      2.92243        -0.007511      0.010185      0.004995
      7.46509      2.16751      9.82687        -0.002254      0.011317      0.006383
      7.41583      2.18476     16.77560        -0.005513      0.010998      0.009091
      0.82366      2.81588      3.86926         0.003815      0.001593     -0.002505
      0.86668      2.97381     10.74496         0.004840      0.005555     -0.005259
      0.83276      2.78841     17.70799         0.004981      0.002660     -0.002769
      3.95169      5.41329      2.92244        -0.005063     -0.011612      0.004994
      3.94249      5.38118      9.82687        -0.008679     -0.007589      0.006382
      3.95219      5.32991     16.77560        -0.006739     -0.010264      0.009099
     -0.85140      4.03269      1.67019        -0.002887      0.001699      0.001782
     -0.85616      4.03793      8.56641        -0.004734      0.004869      0.001506
     -0.83654      4.01911     15.52181        -0.002615      0.000741      0.003442
      5.62400      4.24454      5.11009         0.002309     -0.002409     -0.000499
      5.64836      4.20436     12.01232         0.002457     -0.004291     -0.002088
      5.62930      4.23815     18.96002         0.001861     -0.002256     -0.000096
      1.70937      5.51872      1.67019        -0.000022     -0.003344      0.001789
      1.70721      5.51200      8.56643        -0.001855     -0.006531      0.001502
      1.71370      5.53841     15.52181         0.000657     -0.002658      0.003454
      3.06428      2.74826      5.11009         0.000938      0.003205     -0.000506
      3.08689      2.78944     12.01232         0.002495      0.004289     -0.002115
      3.06716      2.75605     18.96002         0.001031      0.002736     -0.000092
     -0.85796      6.99340      1.67019         0.002889      0.001659      0.001793
     -0.85105      6.99490      8.56643         0.006569      0.001660      0.001502
     -0.87715      6.98732     15.52181         0.001950      0.001888      0.003454
      5.63995      1.27962      5.11009        -0.003220     -0.000814     -0.000494
      5.59296      1.27861     12.01233        -0.004957      0.000028     -0.002095
      5.63176      1.27822     18.96002        -0.002871     -0.000483     -0.000096
      5.01958      1.03490      1.63811         0.006416     -0.004638     -0.003079
      5.03621      1.03500      8.51496         0.002808     -0.001159     -0.005971
      5.02077      1.02002     15.39159         0.006874     -0.006676     -0.003985
     -0.24083      7.23907      5.10272        -0.007326      0.005653     -0.001620
     -0.30728      7.23997     12.10896        -0.003274      0.003980      0.005506
     -0.24325      7.23570     18.91562        -0.004454      0.003880      0.002717
      6.14612      3.82962      1.63811         0.000812      0.007877     -0.003083
      6.13772      3.84398      8.51495        -0.000415      0.003023     -0.005982
      6.15842      3.83812     15.39157         0.002334      0.009299     -0.003984
     -1.37272      4.44431      5.10272        -0.001234     -0.009173     -0.001617
     -1.34028      4.38631     12.10897        -0.001834     -0.004818      0.005505
     -1.36860      4.44390     18.91563        -0.001154     -0.005764      0.002672
      3.16255      3.40788      1.63811        -0.007233     -0.003247     -0.003082
      3.15430      3.39343      8.51495        -0.002403     -0.001850     -0.005980
      3.14903      3.41429     15.39156        -0.009184     -0.002613     -0.003965
      1.61355      4.86144      5.10272         0.008562      0.003506     -0.001617
      1.64756      4.91854     12.10898         0.005076      0.000828      0.005503
      1.61184      4.86522     18.91562         0.005595      0.001929      0.002717
     -4.77608      8.27241      1.89242         0.000003     -0.000001      0.011332
      4.77608      8.27240      8.85910        -0.000001     -0.000003      0.008850
      4.77607      8.27240     15.88898         0.000000     -0.000005      0.005722
      4.77608      8.27241      5.34204        -0.000003     -0.000001      0.004720
     -4.77608      8.27241     11.69108        -0.000002     -0.000008     -0.025113
      0.00000      0.00000     19.18931        -0.000006     -0.000005      0.006709
      1.19847      2.07694      1.65910        -0.005840     -0.000670      0.001043
      1.18524      2.03983      8.61829        -0.007831     -0.002200      0.002495
      1.17562      2.04394     15.43986        -0.004731     -0.002636     -0.003077
      3.57648      6.19746      5.13440         0.005452      0.000923     -0.000826
      3.64934      6.37948     11.99207         0.009441      0.003704     -0.000506
      3.57923      6.19170     18.91780         0.004997      0.000782     -0.001341
      2.37817      8.27184      1.65910         0.003499     -0.004707      0.001041
      7.19299      0.00653      8.61829         0.005839     -0.005678      0.002496
      2.41814      8.26857     15.43987         0.004653     -0.002776     -0.003078
     -2.37932      8.27100      5.13440        -0.003533      0.004261     -0.000820
     -2.57338      8.24310     11.99207        -0.007936      0.006323     -0.000511
      2.40037      0.00386     18.91780        -0.003165      0.003930     -0.001341
     -3.57663      6.19604      1.65910         0.002345      0.005392      0.001042
      5.95001      6.22603      8.61829         0.002008      0.007901      0.002495
     -3.59378      6.23231     15.43986         0.000079      0.005429     -0.003084
     -1.19716      2.07635      5.13440        -0.001936     -0.005186     -0.000820
     -1.07596      1.92224     11.99207        -0.001512     -0.010031     -0.000512
      8.34863      2.07686     18.91780        -0.001821     -0.004700     -0.001341
      0.00000      5.51495      6.88615        -0.000008     -0.000014      0.005784
      0.00000      5.51495     13.76895        -0.000010     -0.000006     -0.001333
      0.00000      5.51494     20.66791        -0.000001      0.000009      0.003008
      4.77607      2.75746      6.83912         0.000006      0.000001      0.001009
      4.77607      2.75748     13.68015        -0.000001     -0.000005     -0.002722
      4.77608      2.75747     20.64259         0.000006      0.000006     -0.002431
      4.77608      2.75747      3.40141         0.000002      0.000000      0.002753
      4.77607      2.75748     10.29874         0.000002     -0.000011      0.002350
      4.77608      2.75749     17.17040        -0.000011     -0.000020      0.003568
     -0.00000      5.51494      3.39041        -0.000007     -0.000005      0.001053
     -0.00001      5.51492     10.33236         0.000006      0.000021     -0.003958
     -0.00000      5.51495     17.18527        -0.000004     -0.000013      0.001398
      3.66771      0.25047      1.66384         0.007470     -0.004032     -0.001271
      3.68494      0.25245      8.56508         0.007868     -0.002165     -0.001121
      3.66441      0.24861     15.48331         0.007353     -0.005133     -0.001292
      1.11243      8.02171      5.12079        -0.007177      0.003225      0.001764
      1.03954      8.01930     12.03023        -0.006627      0.000936      0.000800
      1.10793      8.02210     18.94483        -0.006474      0.003318     -0.000555
      7.50140      3.05109      1.66384        -0.000226      0.008491     -0.001267
      7.49107      3.06502      8.56507        -0.002034      0.007889     -0.001113
      7.50465      3.04917     15.48331         0.000817      0.008968     -0.001303
     -2.72714      5.22495      5.12079         0.000776     -0.007837      0.001751
     -2.68861      5.16304     12.03022         0.002490     -0.006292      0.000816
     -2.72523      5.22086     18.94483         0.000352     -0.007275     -0.000550
      3.15914      4.97085      1.66384        -0.007250     -0.004448     -0.001273
      3.15223      4.95494      8.56508        -0.005796     -0.005712     -0.001108
      3.15917      4.97463     15.48331        -0.008175     -0.003808     -0.001303
      1.61471      3.29815      5.12079         0.006382      0.004624      0.001758
      1.64906      3.36249     12.03022         0.004182      0.005309      0.000810
      1.61730      3.30187     18.94483         0.006113      0.003915     -0.000625
      4.77608      8.27240      6.32242         0.000000      0.000003     -0.012486
      4.77608      8.27241     16.86621        -0.000003     -0.000003     -0.011389
     -4.77608      8.27241     20.16771        -0.000002     -0.000002     -0.020368
     -4.77607      8.27241      2.87133        -0.000002      0.000002     -0.006375
     -4.77607      8.27240      9.87985        -0.000003     -0.000002      0.008527
 -----------------------------------------------------------------------------------
    total drift:                                0.000037      0.000014     -0.006612


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.00334451 eV

  energy  without entropy=     -926.00334451  energy(sigma->0) =     -926.00334451
 
 d Force = 0.2276172E-03[ 0.142E-03, 0.313E-03]  d Energy = 0.2229931E-03 0.462E-05
 d Force = 0.1774912E+01[ 0.177E+01, 0.178E+01]  d Ewald  = 0.1774911E+01 0.924E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.80190     -0.00127      0.00013
     -0.00127    -38.80366      0.00004
      0.00013      0.00004    -41.90071
  FORCES: max atom, RMS     0.025113    0.008246
  FORCE total and by dimension    0.094375    0.025113
  Stress total and by dimension   69.043324   41.900710
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.172E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.8839
 eigenvalue spectrum of G is  1.0662  0.7016


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


    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   :      61190.72 KBytes
  max/ min on nodes  :       5729.05       4774.42

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.95: real time    9.00


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.82: real time    1.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.92: real time    1.92

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.9476540E-04  (-0.7193385E-03)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8038022 magnetization 

 Broyden mixing:
  rms(total) = 0.21616E-02    rms(broyden)= 0.21545E-02
  rms(prec ) = 0.21957E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.26528747
  -Hartree energ DENC   =    -17287.00704661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54133182
  PAW double counting   =    101815.82199598  -101811.17526861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.14854243
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00343924 eV

  energy without entropy =     -926.00343924  energy(sigma->0) =     -926.00343924


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




----------------------------------------- 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    0.72: 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    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  4163
 total energy-change (2. order) :-0.1788646E-04  (-0.2066339E-04)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8037585 magnetization 

 Broyden mixing:
  rms(total) = 0.88241E-03    rms(broyden)= 0.87973E-03
  rms(prec ) = 0.92757E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0049
  1.0049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.26528747
  -Hartree energ DENC   =    -17287.04015724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54380769
  PAW double counting   =    101815.86819637  -101811.22178495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.11760960
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00345713 eV

  energy without entropy =     -926.00345713  energy(sigma->0) =     -926.00345713


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




----------------------------------------- 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    0.74: real time    0.74
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  3943
 total energy-change (2. order) : 0.2405272E-05  (-0.6842869E-06)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8037547 magnetization 

 Broyden mixing:
  rms(total) = 0.50526E-03    rms(broyden)= 0.50484E-03
  rms(prec ) = 0.53369E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4878
  1.0293  1.9464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.26528747
  -Hartree energ DENC   =    -17287.04377857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54416278
  PAW double counting   =    101816.16562018  -101811.51954864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.11400109
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00345472 eV

  energy without entropy =     -926.00345472  energy(sigma->0) =     -926.00345472


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




----------------------------------------- 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    0.64: real time    0.64
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  3244
 total energy-change (2. order) : 0.4737230E-06  (-0.3437751E-06)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8037547 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.26528747
  -Hartree energ DENC   =    -17287.04211141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54406164
  PAW double counting   =    101816.49679638  -101811.85102397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.11526749
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00345425 eV

  energy without entropy =     -926.00345425  energy(sigma->0) =     -926.00345425


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




 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 -71.7565       2 -71.4454       3 -71.4315       4 -71.5644       5 -71.2746
       6 -71.6932       7 -71.7565       8 -71.4453       9 -71.4315      10 -71.5644
      11 -71.2746      12 -71.6932      13 -71.7565      14 -71.4454      15 -71.4316
      16 -71.5644      17 -71.2746      18 -71.6932      19 -71.6756      20 -71.2508
      21 -71.6691      22 -71.7195      23 -71.3214      24 -71.5240      25 -71.6756
      26 -71.2508      27 -71.6691      28 -71.7195      29 -71.3214      30 -71.5240
      31 -71.6756      32 -71.2508      33 -71.6691      34 -71.7195      35 -71.3214
      36 -71.5240      37 -71.9710      38 -71.6045      39 -71.7524      40 -71.8694
      41 -71.4703      42 -71.9041      43 -71.9710      44 -71.6045      45 -71.7525
      46 -71.8694      47 -71.4703      48 -71.9041      49 -71.9710      50 -71.6045
      51 -71.7525      52 -71.8694      53 -71.4703      54 -71.9041      55 -71.9624
      56 -71.5893      57 -71.7128      58 -71.8539      59 -71.3764      60 -71.9081
      61 -71.9624      62 -71.5893      63 -71.7128      64 -71.8539      65 -71.3764
      66 -71.9081      67 -71.9625      68 -71.5893      69 -71.7128      70 -71.8539
      71 -71.3764      72 -71.9081      73 -71.4554      74 -70.4650      75 -71.1229
      76 -71.3192      77 -68.7169      78 -71.4212      79 -44.8812      80 -44.4839
      81 -44.6588      82 -44.7565      83 -43.9507      84 -44.8453      85 -44.8812
      86 -44.4839      87 -44.6588      88 -44.7565      89 -43.9507      90 -44.8453
      91 -44.8812      92 -44.4839      93 -44.6588      94 -44.7565      95 -43.9507
      96 -44.8453      97 -44.9253      98 -44.7277      99 -45.1475     100 -44.8363
     101 -44.7153     102 -45.0685     103 -45.1250     104 -44.6908     105 -45.0982
     106 -45.0741     107 -44.7012     108 -44.9464     109 -86.8086     110 -86.4461
     111 -86.5642     112 -86.6980     113 -86.3009     114 -86.7498     115 -86.8086
     116 -86.4461     117 -86.5642     118 -86.6980     119 -86.3009     120 -86.7498
     121 -86.8086     122 -86.4461     123 -86.5642     124 -86.6980     125 -86.3009
     126 -86.7498     127 -35.9977     128 -35.8301     129 -36.1495     130 -36.1732
     131 -34.0912
 
 
 
 E-fermi :   3.3909     XC(G=0): -10.0095     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2621      2.00000
      2     -36.2409      2.00000
      3     -36.2057      2.00000
      4     -36.1932      2.00000
      5     -36.1873      2.00000
      6     -36.0715      2.00000
      7     -36.0416      2.00000
      8     -36.0091      2.00000
      9     -36.0064      2.00000
     10     -36.0064      2.00000
     11     -35.9718      2.00000
     12     -35.9693      2.00000
     13     -35.9693      2.00000
     14     -35.9607      2.00000
     15     -35.8855      2.00000
     16     -35.8828      2.00000
     17     -35.8828      2.00000
     18     -35.8509      2.00000
     19     -35.8440      2.00000
     20     -35.8104      2.00000
     21     -35.8047      2.00000
     22     -35.7827      2.00000
     23     -35.7796      2.00000
     24     -35.7796      2.00000
     25     -35.6103      2.00000
     26     -35.6070      2.00000
     27     -35.6070      2.00000
     28     -35.0931      2.00000
     29     -35.0854      2.00000
     30     -35.0854      2.00000
     31     -18.5293      2.00000
     32     -18.4824      2.00000
     33     -18.4824      2.00000
     34     -18.4466      2.00000
     35     -18.3905      2.00000
     36     -18.3905      2.00000
     37     -18.3834      2.00000
     38     -18.3143      2.00000
     39     -18.3142      2.00000
     40     -18.2496      2.00000
     41     -18.1952      2.00000
     42     -18.1952      2.00000
     43     -18.1656      2.00000
     44     -18.0966      2.00000
     45     -18.0966      2.00000
     46     -18.0159      2.00000
     47     -17.9202      2.00000
     48     -17.9202      2.00000
     49     -17.7218      2.00000
     50     -17.5532      2.00000
     51     -17.4936      2.00000
     52     -17.4517      2.00000
     53     -17.4517      2.00000
     54     -17.4390      2.00000
     55     -17.4257      2.00000
     56     -17.3940      2.00000
     57     -17.3940      2.00000
     58     -17.3540      2.00000
     59     -17.3441      2.00000
     60     -17.3441      2.00000
     61     -17.3041      2.00000
     62     -17.3041      2.00000
     63     -17.3023      2.00000
     64     -17.2801      2.00000
     65     -17.2672      2.00000
     66     -17.2672      2.00000
     67     -17.2425      2.00000
     68     -17.2331      2.00000
     69     -17.2312      2.00000
     70     -17.2312      2.00000
     71     -17.2020      2.00000
     72     -17.2020      2.00000
     73     -17.1924      2.00000
     74     -17.1500      2.00000
     75     -17.1500      2.00000
     76     -17.1497      2.00000
     77     -17.1375      2.00000
     78     -17.1375      2.00000
     79     -17.1373      2.00000
     80     -17.1090      2.00000
     81     -17.1090      2.00000
     82     -17.1025      2.00000
     83     -17.0943      2.00000
     84     -17.0943      2.00000
     85     -17.0811      2.00000
     86     -17.0750      2.00000
     87     -17.0750      2.00000
     88     -17.0534      2.00000
     89     -17.0534      2.00000
     90     -17.0489      2.00000
     91     -17.0213      2.00000
     92     -17.0213      2.00000
     93     -16.9977      2.00000
     94     -16.9977      2.00000
     95     -16.9966      2.00000
     96     -16.9704      2.00000
     97     -16.9704      2.00000
     98     -16.9682      2.00000
     99     -16.9557      2.00000
    100     -16.9557      2.00000
    101     -16.9442      2.00000
    102     -16.9307      2.00000
    103     -16.9307      2.00000
    104     -16.9199      2.00000
    105     -16.8837      2.00000
    106     -16.8837      2.00000
    107     -16.8713      2.00000
    108     -16.8713      2.00000
    109     -16.8666      2.00000
    110     -16.8539      2.00000
    111     -16.8424      2.00000
    112     -16.8424      2.00000
    113     -16.8206      2.00000
    114     -16.8127      2.00000
    115     -16.8115      2.00000
    116     -16.8115      2.00000
    117     -16.7937      2.00000
    118     -16.7937      2.00000
    119     -16.7480      2.00000
    120     -16.7349      2.00000
    121     -16.7349      2.00000
    122     -16.7120      2.00000
    123     -16.7120      2.00000
    124     -16.6477      2.00000
    125     -16.6421      2.00000
    126     -16.6421      2.00000
    127     -16.6121      2.00000
    128     -16.5410      2.00000
    129     -16.5410      2.00000
    130     -16.3790      2.00000
    131     -16.2712      2.00000
    132     -16.2712      2.00000
    133     -16.2594      2.00000
    134     -16.2579      2.00000
    135     -16.2579      2.00000
    136     -16.2165      2.00000
    137     -16.0741      2.00000
    138     -16.0741      2.00000
    139     -15.7408      2.00000
    140     -15.6331      2.00000
    141     -15.6331      2.00000
    142     -15.5497      2.00000
    143     -15.5497      2.00000
    144     -15.5420      2.00000
    145     -15.5090      2.00000
    146     -15.5090      2.00000
    147     -15.5041      2.00000
    148     -15.4489      2.00000
    149     -15.4363      2.00000
    150     -15.4363      2.00000
    151     -15.4197      2.00000
    152     -15.4197      2.00000
    153     -15.4112      2.00000
    154     -15.3772      2.00000
    155     -15.3772      2.00000
    156     -15.3735      2.00000
    157     -15.3506      2.00000
    158     -15.3361      2.00000
    159     -15.3361      2.00000
    160     -15.3144      2.00000
    161     -15.3144      2.00000
    162     -15.3130      2.00000
    163     -15.2763      2.00000
    164     -15.2763      2.00000
    165     -15.2762      2.00000
    166     -15.2367      2.00000
    167     -15.2356      2.00000
    168     -15.2356      2.00000
    169     -15.1986      2.00000
    170     -15.1986      2.00000
    171     -15.1867      2.00000
    172     -15.1759      2.00000
    173     -15.1759      2.00000
    174     -15.1713      2.00000
    175     -15.0992      2.00000
    176     -15.0944      2.00000
    177     -15.0944      2.00000
    178     -15.0648      2.00000
    179     -15.0648      2.00000
    180     -15.0474      2.00000
    181     -15.0355      2.00000
    182     -15.0167      2.00000
    183     -15.0167      2.00000
    184     -15.0087      2.00000
    185     -14.9747      2.00000
    186     -14.9637      2.00000
    187     -14.9637      2.00000
    188     -14.9490      2.00000
    189     -14.8827      2.00000
    190     -14.8585      2.00000
    191     -14.8585      2.00000
    192     -14.8470      2.00000
    193     -14.8262      2.00000
    194     -14.8262      2.00000
    195     -14.8181      2.00000
    196     -14.6986      2.00000
    197     -13.9045      2.00000
    198     -10.8807      2.00000
    199      -5.4807      2.00000
    200      -5.2831      2.00000
    201      -5.1724      2.00000
    202      -5.1706      2.00000
    203      -5.1706      2.00000
    204      -5.0589      2.00000
    205      -5.0589      2.00000
    206      -5.0272      2.00000
    207      -5.0134      2.00000
    208      -5.0134      2.00000
    209      -4.9327      2.00000
    210      -4.8809      2.00000
    211      -4.8809      2.00000
    212      -4.7683      2.00000
    213      -4.7683      2.00000
    214      -4.7085      2.00000
    215      -4.6158      2.00000
    216      -4.6158      2.00000
    217      -3.2808      2.00000
    218      -3.2724      2.00000
    219      -3.2724      2.00000
    220      -3.2651      2.00000
    221      -3.1865      2.00000
    222      -3.1865      2.00000
    223      -3.1417      2.00000
    224      -3.1417      2.00000
    225      -3.1245      2.00000
    226      -3.0872      2.00000
    227      -3.0217      2.00000
    228      -3.0158      2.00000
    229      -3.0158      2.00000
    230      -2.9621      2.00000
    231      -2.9423      2.00000
    232      -2.9423      2.00000
    233      -2.9374      2.00000
    234      -2.8826      2.00000
    235      -2.8757      2.00000
    236      -2.8757      2.00000
    237      -2.8409      2.00000
    238      -2.8136      2.00000
    239      -2.8084      2.00000
    240      -2.8084      2.00000
    241      -2.7914      2.00000
    242      -2.7914      2.00000
    243      -2.7592      2.00000
    244      -2.7030      2.00000
    245      -2.7030      2.00000
    246      -2.6876      2.00000
    247      -2.6763      2.00000
    248      -2.6763      2.00000
    249      -2.6704      2.00000
    250      -2.6704      2.00000
    251      -2.6542      2.00000
    252      -2.6063      2.00000
    253      -2.6010      2.00000
    254      -2.6010      2.00000
    255      -2.5836      2.00000
    256      -2.5426      2.00000
    257      -2.5426      2.00000
    258      -2.5374      2.00000
    259      -2.5167      2.00000
    260      -2.4783      2.00000
    261      -2.4783      2.00000
    262      -2.4540      2.00000
    263      -2.4540      2.00000
    264      -2.4166      2.00000
    265      -2.3769      2.00000
    266      -2.3769      2.00000
    267      -2.3145      2.00000
    268      -2.2846      2.00000
    269      -2.2675      2.00000
    270      -2.2675      2.00000
    271      -2.2137      2.00000
    272      -2.1952      2.00000
    273      -2.1952      2.00000
    274      -1.9453      2.00000
    275      -1.5623      2.00000
    276      -1.2993      2.00000
    277      -1.2755      2.00000
    278      -1.1739      2.00000
    279      -1.1095      2.00000
    280      -1.0429      2.00000
    281      -1.0429      2.00000
    282      -0.9824      2.00000
    283      -0.9824      2.00000
    284      -0.9529      2.00000
    285      -0.9386      2.00000
    286      -0.8852      2.00000
    287      -0.8694      2.00000
    288      -0.8240      2.00000
    289      -0.8240      2.00000
    290      -0.8062      2.00000
    291      -0.7365      2.00000
    292      -0.7343      2.00000
    293      -0.7343      2.00000
    294      -0.6904      2.00000
    295      -0.6904      2.00000
    296      -0.6732      2.00000
    297      -0.6732      2.00000
    298      -0.6519      2.00000
    299      -0.6468      2.00000
    300      -0.6468      2.00000
    301      -0.6091      2.00000
    302      -0.5970      2.00000
    303      -0.5970      2.00000
    304      -0.5355      2.00000
    305      -0.5355      2.00000
    306      -0.5147      2.00000
    307      -0.5147      2.00000
    308      -0.4907      2.00000
    309      -0.4907      2.00000
    310      -0.4734      2.00000
    311      -0.4520      2.00000
    312      -0.4298      2.00000
    313      -0.4298      2.00000
    314      -0.3912      2.00000
    315      -0.3796      2.00000
    316      -0.3620      2.00000
    317      -0.3620      2.00000
    318      -0.3436      2.00000
    319      -0.3436      2.00000
    320      -0.3057      2.00000
    321      -0.3057      2.00000
    322      -0.2618      2.00000
    323      -0.2618      2.00000
    324      -0.1848      2.00000
    325      -0.1763      2.00000
    326      -0.1763      2.00000
    327      -0.1334      2.00000
    328      -0.1214      2.00000
    329      -0.1214      2.00000
    330      -0.0982      2.00000
    331      -0.0871      2.00000
    332      -0.0871      2.00000
    333      -0.0477      2.00000
    334      -0.0477      2.00000
    335      -0.0327      2.00000
    336       0.0112      2.00000
    337       0.0184      2.00000
    338       0.0184      2.00000
    339       0.0665      2.00000
    340       0.0665      2.00000
    341       0.0844      2.00000
    342       0.0991      2.00000
    343       0.0991      2.00000
    344       0.1321      2.00000
    345       0.1575      2.00000
    346       0.1611      2.00000
    347       0.1611      2.00000
    348       0.1784      2.00000
    349       0.1784      2.00000
    350       0.1922      2.00000
    351       0.2152      2.00000
    352       0.2815      2.00000
    353       0.2815      2.00000
    354       0.2925      2.00000
    355       0.3254      2.00000
    356       0.3254      2.00000
    357       0.3420      2.00000
    358       0.3901      2.00000
    359       0.3901      2.00000
    360       0.4400      2.00000
    361       0.4400      2.00000
    362       0.5595      2.00000
    363       0.6895      2.00000
    364       0.6895      2.00000
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 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2621      2.00000
      2     -36.2409      2.00000
      3     -36.2057      2.00000
      4     -36.1932      2.00000
      5     -36.1873      2.00000
      6     -36.0715      2.00000
      7     -36.0416      2.00000
      8     -36.0092      2.00000
      9     -36.0064      2.00000
     10     -36.0064      2.00000
     11     -35.9719      2.00000
     12     -35.9693      2.00000
     13     -35.9692      2.00000
     14     -35.9607      2.00000
     15     -35.8855      2.00000
     16     -35.8828      2.00000
     17     -35.8828      2.00000
     18     -35.8509      2.00000
     19     -35.8440      2.00000
     20     -35.8104      2.00000
     21     -35.8047      2.00000
     22     -35.7827      2.00000
     23     -35.7796      2.00000
     24     -35.7795      2.00000
     25     -35.6103      2.00000
     26     -35.6070      2.00000
     27     -35.6070      2.00000
     28     -35.0931      2.00000
     29     -35.0854      2.00000
     30     -35.0854      2.00000
     31     -18.5412      2.00000
     32     -18.4929      2.00000
     33     -18.4726      2.00000
     34     -18.4403      2.00000
     35     -18.4198      2.00000
     36     -18.3900      2.00000
     37     -18.3581      2.00000
     38     -18.3240      2.00000
     39     -18.2889      2.00000
     40     -18.2781      2.00000
     41     -18.2052      2.00000
     42     -18.1890      2.00000
     43     -18.1579      2.00000
     44     -18.1050      2.00000
     45     -18.0673      2.00000
     46     -18.0352      2.00000
     47     -17.9590      2.00000
     48     -17.8946      2.00000
     49     -17.5930      2.00000
     50     -17.5794      2.00000
     51     -17.4937      2.00000
     52     -17.4686      2.00000
     53     -17.4515      2.00000
     54     -17.4337      2.00000
     55     -17.4176      2.00000
     56     -17.3941      2.00000
     57     -17.3868      2.00000
     58     -17.3555      2.00000
     59     -17.3452      2.00000
     60     -17.3365      2.00000
     61     -17.3186      2.00000
     62     -17.3159      2.00000
     63     -17.2970      2.00000
     64     -17.2871      2.00000
     65     -17.2720      2.00000
     66     -17.2605      2.00000
     67     -17.2471      2.00000
     68     -17.2441      2.00000
     69     -17.2240      2.00000
     70     -17.2096      2.00000
     71     -17.2043      2.00000
     72     -17.1997      2.00000
     73     -17.1832      2.00000
     74     -17.1787      2.00000
     75     -17.1733      2.00000
     76     -17.1544      2.00000
     77     -17.1429      2.00000
     78     -17.1382      2.00000
     79     -17.1277      2.00000
     80     -17.1202      2.00000
     81     -17.1045      2.00000
     82     -17.1010      2.00000
     83     -17.0878      2.00000
     84     -17.0874      2.00000
     85     -17.0801      2.00000
     86     -17.0754      2.00000
     87     -17.0642      2.00000
     88     -17.0572      2.00000
     89     -17.0528      2.00000
     90     -17.0426      2.00000
     91     -17.0402      2.00000
     92     -17.0222      2.00000
     93     -17.0035      2.00000
     94     -16.9970      2.00000
     95     -16.9942      2.00000
     96     -16.9826      2.00000
     97     -16.9733      2.00000
     98     -16.9708      2.00000
     99     -16.9597      2.00000
    100     -16.9434      2.00000
    101     -16.9408      2.00000
    102     -16.9287      2.00000
    103     -16.9279      2.00000
    104     -16.9137      2.00000
    105     -16.9081      2.00000
    106     -16.8959      2.00000
    107     -16.8863      2.00000
    108     -16.8760      2.00000
    109     -16.8687      2.00000
    110     -16.8612      2.00000
    111     -16.8446      2.00000
    112     -16.8347      2.00000
    113     -16.8300      2.00000
    114     -16.8253      2.00000
    115     -16.8105      2.00000
    116     -16.8018      2.00000
    117     -16.7964      2.00000
    118     -16.7741      2.00000
    119     -16.7692      2.00000
    120     -16.7324      2.00000
    121     -16.7163      2.00000
    122     -16.6982      2.00000
    123     -16.6793      2.00000
    124     -16.6666      2.00000
    125     -16.6479      2.00000
    126     -16.6462      2.00000
    127     -16.6072      2.00000
    128     -16.5587      2.00000
    129     -16.5384      2.00000
    130     -16.3840      2.00000
    131     -16.2915      2.00000
    132     -16.2717      2.00000
    133     -16.2703      2.00000
    134     -16.2639      2.00000
    135     -16.2545      2.00000
    136     -16.1850      2.00000
    137     -16.0822      2.00000
    138     -16.0434      2.00000
    139     -15.6912      2.00000
    140     -15.6710      2.00000
    141     -15.5936      2.00000
    142     -15.5694      2.00000
    143     -15.5583      2.00000
    144     -15.5439      2.00000
    145     -15.5379      2.00000
    146     -15.5190      2.00000
    147     -15.4915      2.00000
    148     -15.4764      2.00000
    149     -15.4590      2.00000
    150     -15.4438      2.00000
    151     -15.4259      2.00000
    152     -15.4135      2.00000
    153     -15.3985      2.00000
    154     -15.3831      2.00000
    155     -15.3791      2.00000
    156     -15.3657      2.00000
    157     -15.3474      2.00000
    158     -15.3353      2.00000
    159     -15.3297      2.00000
    160     -15.3226      2.00000
    161     -15.3198      2.00000
    162     -15.2959      2.00000
    163     -15.2939      2.00000
    164     -15.2760      2.00000
    165     -15.2523      2.00000
    166     -15.2513      2.00000
    167     -15.2432      2.00000
    168     -15.2221      2.00000
    169     -15.2095      2.00000
    170     -15.1948      2.00000
    171     -15.1829      2.00000
    172     -15.1752      2.00000
    173     -15.1684      2.00000
    174     -15.1560      2.00000
    175     -15.1075      2.00000
    176     -15.1015      2.00000
    177     -15.0901      2.00000
    178     -15.0734      2.00000
    179     -15.0673      2.00000
    180     -15.0493      2.00000
    181     -15.0361      2.00000
    182     -15.0227      2.00000
    183     -15.0096      2.00000
    184     -14.9836      2.00000
    185     -14.9757      2.00000
    186     -14.9682      2.00000
    187     -14.9588      2.00000
    188     -14.9546      2.00000
    189     -14.8799      2.00000
    190     -14.8703      2.00000
    191     -14.8524      2.00000
    192     -14.8392      2.00000
    193     -14.8258      2.00000
    194     -14.8156      2.00000
    195     -14.8075      2.00000
    196     -14.6991      2.00000
    197     -13.8990      2.00000
    198     -10.8788      2.00000
    199      -5.3597      2.00000
    200      -5.2799      2.00000
    201      -5.2044      2.00000
    202      -5.1835      2.00000
    203      -5.1350      2.00000
    204      -5.0984      2.00000
    205      -5.0680      2.00000
    206      -5.0387      2.00000
    207      -5.0130      2.00000
    208      -4.9946      2.00000
    209      -4.9125      2.00000
    210      -4.8976      2.00000
    211      -4.8816      2.00000
    212      -4.7984      2.00000
    213      -4.7739      2.00000
    214      -4.7244      2.00000
    215      -4.6323      2.00000
    216      -4.5758      2.00000
    217      -3.4887      2.00000
    218      -3.4333      2.00000
    219      -3.3594      2.00000
    220      -3.2579      2.00000
    221      -3.2296      2.00000
    222      -3.2090      2.00000
    223      -3.1654      2.00000
    224      -3.1485      2.00000
    225      -3.1164      2.00000
    226      -3.0878      2.00000
    227      -3.0487      2.00000
    228      -3.0421      2.00000
    229      -3.0314      2.00000
    230      -3.0092      2.00000
    231      -2.9831      2.00000
    232      -2.9724      2.00000
    233      -2.9550      2.00000
    234      -2.9502      2.00000
    235      -2.8930      2.00000
    236      -2.8838      2.00000
    237      -2.8520      2.00000
    238      -2.8344      2.00000
    239      -2.8242      2.00000
    240      -2.7964      2.00000
    241      -2.7794      2.00000
    242      -2.7618      2.00000
    243      -2.7462      2.00000
    244      -2.7243      2.00000
    245      -2.7040      2.00000
    246      -2.6909      2.00000
    247      -2.6754      2.00000
    248      -2.6594      2.00000
    249      -2.6424      2.00000
    250      -2.6276      2.00000
    251      -2.6159      2.00000
    252      -2.6035      2.00000
    253      -2.5806      2.00000
    254      -2.5710      2.00000
    255      -2.5597      2.00000
    256      -2.5391      2.00000
    257      -2.5241      2.00000
    258      -2.4977      2.00000
    259      -2.4796      2.00000
    260      -2.4705      2.00000
    261      -2.4385      2.00000
    262      -2.4262      2.00000
    263      -2.3893      2.00000
    264      -2.3805      2.00000
    265      -2.3770      2.00000
    266      -2.3465      2.00000
    267      -2.2954      2.00000
    268      -2.2735      2.00000
    269      -2.2479      2.00000
    270      -2.2079      2.00000
    271      -2.1860      2.00000
    272      -2.1547      2.00000
    273      -2.0595      2.00000
    274      -1.9409      2.00000
    275      -1.5557      2.00000
    276      -1.2326      2.00000
    277      -1.1989      2.00000
    278      -1.1126      2.00000
    279      -1.0957      2.00000
    280      -1.0624      2.00000
    281      -1.0185      2.00000
    282      -0.9853      2.00000
    283      -0.9443      2.00000
    284      -0.9269      2.00000
    285      -0.8905      2.00000
    286      -0.8495      2.00000
    287      -0.8329      2.00000
    288      -0.8266      2.00000
    289      -0.8019      2.00000
    290      -0.7742      2.00000
    291      -0.7617      2.00000
    292      -0.7473      2.00000
    293      -0.7159      2.00000
    294      -0.7006      2.00000
    295      -0.6949      2.00000
    296      -0.6774      2.00000
    297      -0.6732      2.00000
    298      -0.6661      2.00000
    299      -0.6263      2.00000
    300      -0.6202      2.00000
    301      -0.6169      2.00000
    302      -0.5894      2.00000
    303      -0.5738      2.00000
    304      -0.5594      2.00000
    305      -0.5364      2.00000
    306      -0.5136      2.00000
    307      -0.4995      2.00000
    308      -0.4929      2.00000
    309      -0.4759      2.00000
    310      -0.4650      2.00000
    311      -0.4489      2.00000
    312      -0.4236      2.00000
    313      -0.4118      2.00000
    314      -0.4017      2.00000
    315      -0.3866      2.00000
    316      -0.3661      2.00000
    317      -0.3587      2.00000
    318      -0.3356      2.00000
    319      -0.3199      2.00000
    320      -0.3107      2.00000
    321      -0.3012      2.00000
    322      -0.2721      2.00000
    323      -0.2578      2.00000
    324      -0.2437      2.00000
    325      -0.2210      2.00000
    326      -0.2034      2.00000
    327      -0.1921      2.00000
    328      -0.1717      2.00000
    329      -0.1528      2.00000
    330      -0.1368      2.00000
    331      -0.1189      2.00000
    332      -0.0964      2.00000
    333      -0.0816      2.00000
    334      -0.0551      2.00000
    335      -0.0432      2.00000
    336      -0.0359      2.00000
    337      -0.0318      2.00000
    338       0.0009      2.00000
    339       0.0065      2.00000
    340       0.0293      2.00000
    341       0.0597      2.00000
    342       0.0848      2.00000
    343       0.1030      2.00000
    344       0.1142      2.00000
    345       0.1356      2.00000
    346       0.1476      2.00000
    347       0.1598      2.00000
    348       0.1669      2.00000
    349       0.2009      2.00000
    350       0.2141      2.00000
    351       0.2394      2.00000
    352       0.2845      2.00000
    353       0.3161      2.00000
    354       0.3253      2.00000
    355       0.3502      2.00000
    356       0.3862      2.00000
    357       0.4014      2.00000
    358       0.4308      2.00000
    359       0.4484      2.00000
    360       0.4786      2.00000
    361       0.5574      2.00000
    362       0.5794      2.00000
    363       0.6378      2.00000
    364       0.6551      2.00000
    365       0.6697      2.00000
    366       0.6826      2.00000
    367       0.7105      2.00000
    368       0.7844      2.00000
    369       0.8095      2.00000
    370       0.8455      2.00000
    371       0.8889      2.00000
    372       0.9329      2.00000
    373       0.9560      2.00000
    374       0.9594      2.00000
    375       0.9949      2.00000
    376       1.0001      2.00000
    377       1.0255      2.00000
    378       1.0372      2.00000
    379       1.0498      2.00000
    380       1.0830      2.00000
    381       1.0940      2.00000
    382       1.1268      2.00000
    383       1.1323      2.00000
    384       1.1475      2.00000
    385       1.1639      2.00000
    386       1.1799      2.00000
    387       1.1815      2.00000
    388       1.1961      2.00000
    389       1.2319      2.00000
    390       1.2476      2.00000
    391       1.2527      2.00000
    392       1.2720      2.00000
    393       1.2847      2.00000
    394       1.2994      2.00000
    395       1.3086      2.00000
    396       1.3322      2.00000
    397       1.3433      2.00000
    398       1.3484      2.00000
    399       1.3669      2.00000
    400       1.3792      2.00000
    401       1.3814      2.00000
    402       1.3973      2.00000
    403       1.4069      2.00000
    404       1.4232      2.00000
    405       1.4433      2.00000
    406       1.4589      2.00000
    407       1.4676      2.00000
    408       1.4748      2.00000
    409       1.4887      2.00000
    410       1.5043      2.00000
    411       1.5262      2.00000
    412       1.5417      2.00000
    413       1.5697      2.00000
    414       1.5882      2.00000
    415       1.6078      2.00000
    416       1.6252      2.00000
    417       1.6304      2.00000
    418       1.6427      2.00000
    419       1.6604      2.00000
    420       1.6728      2.00000
    421       1.6884      2.00000
    422       1.7182      2.00000
    423       1.7465      2.00000
    424       1.7529      2.00000
    425       1.8519      2.00000
    426       1.8692      2.00000
    427       1.8870      2.00000
    428       1.9180      2.00000
    429       1.9924      2.00000
    430       2.9293      2.00000
    431       2.9833      2.00000
    432       3.1171      2.00000
    433       7.5366      0.00000
    434       8.0157      0.00000
    435       8.0503      0.00000
    436       8.0924      0.00000
    437       8.2902      0.00000
    438       8.3199      0.00000
    439       8.3334      0.00000
    440       8.3609      0.00000
    441       8.3913      0.00000
    442       8.4458      0.00000
    443       8.4910      0.00000
    444       8.4996      0.00000
    445       8.5425      0.00000
    446       8.5602      0.00000
    447       8.6073      0.00000
    448       8.6287      0.00000
    449       8.6738      0.00000
    450       8.6892      0.00000
    451       8.7266      0.00000
    452       8.7622      0.00000
    453       8.7679      0.00000
    454       8.7805      0.00000
    455       8.7985      0.00000
    456       8.8045      0.00000
    457       8.8427      0.00000
    458       8.8462      0.00000
    459       8.8738      0.00000
    460       8.8770      0.00000
    461       8.9125      0.00000
    462       8.9452      0.00000
    463       8.9596      0.00000
    464       8.9798      0.00000
    465       9.0114      0.00000
    466       9.0172      0.00000
    467       9.0443      0.00000
    468       9.0714      0.00000
    469       9.0825      0.00000
    470       9.1006      0.00000
    471       9.1193      0.00000
    472       9.1262      0.00000
    473       9.1468      0.00000
    474       9.1683      0.00000
    475       9.1804      0.00000
    476       9.1890      0.00000
    477       9.2125      0.00000
    478       9.2253      0.00000
    479       9.2335      0.00000
    480       9.2423      0.00000
    481       9.2538      0.00000
    482       9.2590      0.00000
    483       9.2814      0.00000
    484       9.2871      0.00000
    485       9.2934      0.00000
    486       9.3082      0.00000
    487       9.3161      0.00000
    488       9.3388      0.00000
    489       9.3484      0.00000
    490       9.3515      0.00000
    491       9.3779      0.00000
    492       9.3965      0.00000
    493       9.3991      0.00000
    494       9.4195      0.00000
    495       9.4329      0.00000
    496       9.4598      0.00000
    497       9.4779      0.00000
    498       9.4840      0.00000
    499       9.5005      0.00000
    500       9.5119      0.00000
    501       9.5357      0.00000
    502       9.5489      0.00000
    503       9.5590      0.00000
    504       9.5705      0.00000
    505       9.5910      0.00000
    506       9.6178      0.00000
    507       9.6309      0.00000
    508       9.6561      0.00000
    509       9.6616      0.00000
    510       9.6788      0.00000
    511       9.6979      0.00000
    512       9.7184      0.00000
    513       9.7438      0.00000
    514       9.7654      0.00000
    515       9.7734      0.00000
    516       9.7918      0.00000
    517       9.8084      0.00000
    518       9.8324      0.00000
    519       9.8472      0.00000
    520       9.8553      0.00000
    521       9.8745      0.00000
    522       9.8885      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
 12.415 -15.125   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.125  18.447  -0.029   0.084   0.054   0.037  -0.106  -0.069
  0.023  -0.029  -8.618   0.026   0.020  10.380  -0.035  -0.027
 -0.066   0.084   0.026  -8.697  -0.053  -0.035  10.485   0.070
 -0.043   0.054   0.020  -0.053  -8.648  -0.027   0.070  10.420
 -0.029   0.037  10.380  -0.035  -0.027 -12.356   0.047   0.036
  0.083  -0.106  -0.035  10.485   0.070   0.047 -12.496  -0.094
  0.054  -0.069  -0.027   0.070  10.420   0.036  -0.094 -12.409
 total augmentation occupancy for first ion, spin component:           1
  2.918   0.521  -0.086   0.251   0.163  -0.037   0.111   0.072
  0.521   0.138  -0.081   0.235   0.152  -0.020   0.061   0.040
 -0.086  -0.081   2.211  -0.038  -0.043   0.263  -0.037  -0.030
  0.251   0.235  -0.038   2.379   0.111  -0.036   0.379   0.079
  0.163   0.152  -0.043   0.111   2.260  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.111   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -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  -16778.08133-16778.06461-15968.58699    -0.00765    -0.00443    -0.00020
  Hartree  5649.04768  5649.05992  5988.93987    -0.00426    -0.00266     0.00124
  E(xc)   -4052.80533 -4052.80544 -4048.65914    -0.00013    -0.00000     0.00001
  Local   -2122.57833 -2122.61033 -3198.81002     0.00895     0.00697    -0.00113
  n-local -2180.74911 -2180.74872 -2192.06254     0.00219    -0.00002    -0.00013
  augment  1163.41427  1163.41647  1162.81888     0.00003     0.00003     0.00003
  Kinetic 15128.95481 15128.95352 15060.42360    -0.00040     0.00024     0.00037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.77563   -38.77747   -41.91462    -0.00126     0.00012     0.00019
  in kB     -37.91764   -37.91944   -40.98717    -0.00124     0.00012     0.00019
  external pressure =      -38.94 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
 -----------------------------------------------------------------------------------------------
   0.945E+02 0.505E+01 0.106E+03   -.112E+03 0.430E+01 -.133E+03   0.174E+02 -.935E+01 0.270E+02   -.121E-03 -.106E-03 -.196E-03
   0.945E+02 0.263E+01 0.992E+02   -.112E+03 0.692E+01 -.125E+03   0.174E+02 -.956E+01 0.260E+02   0.361E-05 0.677E-05 0.157E-03
   0.993E+02 0.954E+01 0.110E+03   -.118E+03 -.153E+01 -.138E+03   0.188E+02 -.801E+01 0.278E+02   -.313E-03 -.264E-03 -.382E-03
   -.882E+02 -.360E+01 -.105E+03   0.105E+03 -.631E+01 0.134E+03   -.170E+02 0.991E+01 -.282E+02   0.186E-03 0.117E-03 0.221E-03
   -.977E+02 -.495E+01 -.109E+03   0.116E+03 -.421E+01 0.135E+03   -.180E+02 0.915E+01 -.259E+02   0.155E-03 -.507E-04 0.208E-03
   -.893E+02 -.647E+00 -.975E+02   0.106E+03 -.991E+01 0.125E+03   -.163E+02 0.106E+02 -.271E+02   0.114E-03 0.587E-05 -.277E-03
   -.516E+02 0.793E+02 0.106E+03   0.522E+02 -.991E+02 -.133E+03   -.618E+00 0.198E+02 0.270E+02   0.153E-03 -.523E-04 -.196E-03
   -.495E+02 0.805E+02 0.992E+02   0.500E+02 -.100E+03 -.125E+03   -.447E+00 0.199E+02 0.260E+02   -.793E-05 -.956E-06 0.158E-03
   -.579E+02 0.812E+02 0.110E+03   0.604E+02 -.102E+03 -.138E+03   -.248E+01 0.203E+02 0.278E+02   0.387E-03 -.138E-03 -.383E-03
   0.472E+02 -.746E+02 -.105E+03   -.472E+02 0.943E+02 0.134E+03   -.733E-01 -.197E+02 -.282E+02   -.195E-03 0.102E-03 0.220E-03
   0.531E+02 -.821E+02 -.109E+03   -.542E+02 0.102E+03 0.135E+03   0.110E+01 -.202E+02 -.259E+02   -.332E-04 0.159E-03 0.207E-03
   0.452E+02 -.770E+02 -.975E+02   -.443E+02 0.965E+02 0.125E+03   -.976E+00 -.194E+02 -.271E+02   -.624E-04 0.954E-04 -.278E-03
   -.429E+02 -.843E+02 0.106E+03   0.597E+02 0.948E+02 -.133E+03   -.168E+02 -.104E+02 0.270E+02   -.316E-04 0.157E-03 -.195E-03
   -.450E+02 -.831E+02 0.992E+02   0.620E+02 0.935E+02 -.125E+03   -.170E+02 -.103E+02 0.260E+02   0.315E-05 -.522E-05 0.157E-03
   -.414E+02 -.908E+02 0.110E+03   0.578E+02 0.103E+03 -.138E+03   -.164E+02 -.123E+02 0.278E+02   -.764E-04 0.401E-03 -.382E-03
   0.410E+02 0.782E+02 -.105E+03   -.581E+02 -.880E+02 0.134E+03   0.171E+02 0.979E+01 -.282E+02   0.849E-05 -.219E-03 0.221E-03
   0.446E+02 0.871E+02 -.109E+03   -.615E+02 -.981E+02 0.135E+03   0.169E+02 0.111E+02 -.259E+02   -.120E-03 -.107E-03 0.210E-03
   0.441E+02 0.777E+02 -.975E+02   -.614E+02 -.866E+02 0.125E+03   0.173E+02 0.887E+01 -.271E+02   -.521E-04 -.102E-03 -.280E-03
   -.934E+02 -.307E+01 0.104E+03   0.110E+03 -.659E+01 -.130E+03   -.170E+02 0.966E+01 0.266E+02   0.133E-03 0.516E-04 0.169E-03
   -.728E+02 0.321E+01 0.911E+02   0.881E+02 -.140E+02 -.119E+03   -.153E+02 0.108E+02 0.274E+02   0.148E-03 -.523E-04 0.791E-03
   -.923E+02 -.788E+01 0.111E+03   0.110E+03 -.109E+01 -.139E+03   -.177E+02 0.897E+01 0.275E+02   0.180E-03 0.408E-05 -.935E-03
   0.895E+02 0.257E+01 -.101E+03   -.106E+03 0.770E+01 0.128E+03   0.167E+02 -.103E+02 -.276E+02   -.210E-03 -.177E-03 0.185E-03
   0.727E+02 0.131E+01 -.117E+03   -.888E+02 0.894E+01 0.146E+03   0.162E+02 -.102E+02 -.286E+02   -.186E-03 -.107E-03 0.632E-03
   0.826E+02 -.538E+01 -.947E+02   -.974E+02 0.168E+02 0.122E+03   0.149E+02 -.114E+02 -.271E+02   -.312E-03 -.224E-03 -.967E-03
   0.494E+02 -.794E+02 0.104E+03   -.495E+02 0.989E+02 -.130E+03   0.126E+00 -.195E+02 0.266E+02   -.110E-03 0.915E-04 0.170E-03
   0.336E+02 -.646E+02 0.911E+02   -.319E+02 0.833E+02 -.119E+03   -.169E+01 -.186E+02 0.274E+02   -.284E-04 0.152E-03 0.794E-03
   0.530E+02 -.760E+02 0.111E+03   -.541E+02 0.958E+02 -.139E+03   0.109E+01 -.198E+02 0.275E+02   -.922E-04 0.154E-03 -.933E-03
   -.470E+02 0.762E+02 -.101E+03   0.464E+02 -.958E+02 0.128E+03   0.558E+00 0.196E+02 -.276E+02   0.259E-03 -.965E-04 0.184E-03
   -.375E+02 0.623E+02 -.117E+03   0.367E+02 -.814E+02 0.146E+03   0.792E+00 0.191E+02 -.286E+02   0.187E-03 -.108E-03 0.630E-03
   -.366E+02 0.742E+02 -.947E+02   0.342E+02 -.928E+02 0.122E+03   0.244E+01 0.186E+02 -.271E+02   0.353E-03 -.155E-03 -.965E-03
   0.441E+02 0.824E+02 0.104E+03   -.609E+02 -.923E+02 -.130E+03   0.169E+02 0.988E+01 0.266E+02   -.240E-04 -.142E-03 0.170E-03
   0.392E+02 0.614E+02 0.911E+02   -.562E+02 -.693E+02 -.119E+03   0.170E+02 0.786E+01 0.274E+02   -.117E-03 -.998E-04 0.793E-03
   0.393E+02 0.839E+02 0.111E+03   -.560E+02 -.947E+02 -.139E+03   0.166E+02 0.109E+02 0.275E+02   -.866E-04 -.158E-03 -.937E-03
   -.425E+02 -.788E+02 -.101E+03   0.598E+02 0.881E+02 0.128E+03   -.172E+02 -.931E+01 -.276E+02   -.483E-04 0.270E-03 0.184E-03
   -.352E+02 -.636E+02 -.117E+03   0.522E+02 0.725E+02 0.146E+03   -.170E+02 -.888E+01 -.286E+02   -.224E-05 0.216E-03 0.635E-03
   -.459E+02 -.688E+02 -.947E+02   0.633E+02 0.760E+02 0.122E+03   -.173E+02 -.719E+01 -.271E+02   -.441E-04 0.379E-03 -.967E-03
   -.637E+02 -.269E+02 0.271E+01   0.894E+02 0.465E+02 -.261E+01   -.257E+02 -.196E+02 -.103E+00   0.542E-04 0.247E-04 0.309E-04
   -.638E+02 -.263E+02 -.425E+01   0.897E+02 0.457E+02 0.481E+01   -.259E+02 -.194E+02 -.562E+00   0.970E-04 0.405E-05 0.483E-03
   -.633E+02 -.229E+02 0.220E+01   0.889E+02 0.419E+02 -.175E+01   -.256E+02 -.190E+02 -.447E+00   0.802E-04 0.373E-04 -.763E-03
   0.631E+02 0.256E+02 0.259E+01   -.887E+02 -.450E+02 -.264E+01   0.256E+02 0.194E+02 0.420E-01   -.970E-05 0.425E-04 0.285E-03
   0.655E+02 0.208E+02 -.105E+02   -.917E+02 -.393E+02 0.980E+01   0.261E+02 0.186E+02 0.724E+00   0.655E-04 0.194E-03 0.547E-03
   0.637E+02 0.280E+02 0.749E+01   -.894E+02 -.477E+02 -.764E+01   0.257E+02 0.197E+02 0.143E+00   0.124E-04 0.734E-04 -.524E-03
   0.552E+02 -.417E+02 0.271E+01   -.850E+02 0.541E+02 -.261E+01   0.298E+02 -.124E+02 -.103E+00   -.486E-04 0.333E-04 0.306E-04
   0.547E+02 -.421E+02 -.425E+01   -.845E+02 0.549E+02 0.482E+01   0.297E+02 -.128E+02 -.562E+00   -.536E-04 0.821E-04 0.484E-03
   0.515E+02 -.433E+02 0.220E+01   -.808E+02 0.560E+02 -.175E+01   0.292E+02 -.127E+02 -.447E+00   -.707E-04 0.451E-04 -.764E-03
   -.537E+02 0.418E+02 0.260E+01   0.833E+02 -.543E+02 -.264E+01   -.296E+02 0.125E+02 0.421E-01   -.328E-04 -.299E-04 0.285E-03
   -.507E+02 0.464E+02 -.105E+02   0.799E+02 -.597E+02 0.980E+01   -.291E+02 0.134E+02 0.724E+00   -.202E-03 -.395E-04 0.548E-03
   -.561E+02 0.412E+02 0.750E+01   0.860E+02 -.536E+02 -.764E+01   -.299E+02 0.124E+02 0.143E+00   -.720E-04 -.255E-04 -.526E-03
   0.853E+01 0.686E+02 0.271E+01   -.439E+01 -.101E+03 -.261E+01   -.413E+01 0.320E+02 -.103E+00   -.355E-05 -.579E-04 0.308E-04
   0.909E+01 0.684E+02 -.425E+01   -.528E+01 -.101E+03 0.482E+01   -.381E+01 0.321E+02 -.562E+00   -.415E-04 -.873E-04 0.483E-03
   0.118E+02 0.663E+02 0.220E+01   -.814E+01 -.980E+02 -.175E+01   -.364E+01 0.317E+02 -.447E+00   -.388E-05 -.836E-04 -.764E-03
   -.940E+01 -.674E+02 0.260E+01   0.537E+01 0.993E+02 -.264E+01   0.403E+01 -.319E+02 0.421E-01   0.431E-04 -.141E-04 0.285E-03
   -.148E+02 -.671E+02 -.105E+02   0.118E+02 0.991E+02 0.980E+01   0.300E+01 -.319E+02 0.724E+00   0.136E-03 -.155E-03 0.548E-03
   -.759E+01 -.692E+02 0.750E+01   0.337E+01 0.101E+03 -.764E+01   0.422E+01 -.321E+02 0.143E+00   0.577E-04 -.483E-04 -.524E-03
   -.852E+02 0.105E+02 0.557E+01   0.113E+03 0.460E+01 -.610E+01   -.283E+02 -.151E+02 0.523E+00   -.159E-05 -.206E-03 0.124E-03
   -.872E+02 0.139E+02 0.151E+01   0.116E+03 0.756E+00 -.237E+01   -.286E+02 -.147E+02 0.856E+00   0.546E-04 -.132E-03 0.410E-03
   -.882E+02 0.103E+02 0.112E+02   0.117E+03 0.430E+01 -.133E+02   -.286E+02 -.146E+02 0.219E+01   0.945E-06 -.309E-03 -.596E-03
   0.852E+02 -.981E+01 0.249E+01   -.113E+03 -.518E+01 -.262E+01   0.283E+02 0.150E+02 0.128E+00   0.992E-05 0.108E-03 0.263E-03
   0.999E+02 -.241E+02 -.177E+02   -.130E+03 0.980E+01 0.193E+02   0.301E+02 0.143E+02 -.160E+01   -.218E-04 -.854E-04 0.508E-03
   0.849E+02 -.113E+02 0.764E+01   -.113E+03 -.369E+01 -.835E+01   0.282E+02 0.150E+02 0.710E+00   0.882E-05 0.240E-05 -.570E-03
   0.336E+02 -.790E+02 0.557E+01   -.607E+02 0.960E+02 -.610E+01   0.272E+02 -.169E+02 0.523E+00   0.179E-03 0.100E-03 0.123E-03
   0.315E+02 -.825E+02 0.151E+01   -.586E+02 0.100E+03 -.237E+01   0.270E+02 -.175E+02 0.856E+00   0.890E-04 0.109E-03 0.410E-03
   0.352E+02 -.816E+02 0.112E+02   -.622E+02 0.991E+02 -.134E+02   0.270E+02 -.175E+02 0.219E+01   0.267E-03 0.156E-03 -.598E-03
   -.341E+02 0.787E+02 0.249E+01   0.612E+02 -.957E+02 -.262E+01   -.271E+02 0.170E+02 0.128E+00   -.972E-04 -.475E-04 0.263E-03
   -.291E+02 0.985E+02 -.177E+02   0.565E+02 -.117E+03 0.193E+02   -.274E+02 0.189E+02 -.160E+01   0.856E-04 0.214E-04 0.509E-03
   -.327E+02 0.792E+02 0.764E+01   0.598E+02 -.961E+02 -.835E+01   -.271E+02 0.169E+02 0.710E+00   -.536E-05 0.497E-05 -.570E-03
   0.517E+02 0.686E+02 0.557E+01   -.528E+02 -.101E+03 -.610E+01   0.109E+01 0.320E+02 0.523E+00   -.176E-03 0.107E-03 0.123E-03
   0.557E+02 0.686E+02 0.151E+01   -.573E+02 -.101E+03 -.237E+01   0.160E+01 0.322E+02 0.856E+00   -.141E-03 0.202E-04 0.410E-03
   0.531E+02 0.713E+02 0.112E+02   -.547E+02 -.103E+03 -.134E+02   0.166E+01 0.321E+02 0.219E+01   -.271E-03 0.154E-03 -.596E-03
   -.511E+02 -.689E+02 0.249E+01   0.522E+02 0.101E+03 -.262E+01   -.115E+01 -.320E+02 0.128E+00   0.882E-04 -.614E-04 0.262E-03
   -.708E+02 -.744E+02 -.177E+02   0.735E+02 0.108E+03 0.193E+02   -.267E+01 -.332E+02 -.160E+01   -.612E-04 0.635E-04 0.508E-03
   -.523E+02 -.679E+02 0.764E+01   0.534E+02 0.998E+02 -.835E+01   -.111E+01 -.319E+02 0.710E+00   -.260E-05 -.104E-04 -.572E-03
   -.181E-03 -.549E-03 0.338E+02   0.157E-03 0.562E-03 -.666E+02   0.277E-04 -.141E-04 0.328E+02   -.100E-05 0.238E-06 0.329E-03
   -.304E-03 0.308E-03 0.540E+02   0.266E-03 -.416E-03 -.800E+02   0.391E-04 0.105E-03 0.260E+02   -.221E-05 -.593E-07 0.776E-03
   0.113E-04 0.266E-04 0.355E+02   -.332E-03 -.189E-03 -.681E+02   0.322E-03 0.157E-03 0.327E+02   -.500E-06 0.237E-05 -.751E-03
   0.220E-03 0.620E-03 0.363E+02   -.151E-03 -.527E-03 -.689E+02   -.715E-04 -.940E-04 0.326E+02   -.607E-07 0.573E-06 0.218E-03
   -.651E-03 0.908E-03 -.308E+02   0.698E-03 -.912E-03 0.310E+02   -.480E-04 0.258E-06 -.171E+00   -.182E-05 -.256E-05 0.113E-02
   0.415E-03 0.532E-03 0.278E+02   -.453E-03 -.460E-03 -.604E+02   0.329E-04 -.783E-04 0.327E+02   0.143E-06 0.218E-05 -.391E-03
   0.107E+03 0.497E+02 0.111E+02   -.105E+03 -.504E+02 -.109E+02   -.193E+01 0.684E+00 -.178E+00   -.398E-03 0.164E-04 0.138E-03
   0.101E+03 0.376E+02 0.190E+02   -.994E+02 -.388E+02 -.182E+02   -.173E+01 0.114E+01 -.823E+00   -.305E-03 0.902E-04 0.924E-03
   0.106E+03 0.495E+02 0.554E+01   -.104E+03 -.506E+02 -.604E+01   -.192E+01 0.105E+01 0.500E+00   -.542E-03 -.282E-03 -.118E-02
   -.106E+03 -.479E+02 0.167E+02   0.104E+03 0.487E+02 -.161E+02   0.193E+01 -.755E+00 -.647E+00   0.341E-03 0.144E-03 0.403E-03
   -.916E+02 -.110E+02 -.469E+02   0.911E+02 0.143E+02 0.462E+02   0.484E+00 -.332E+01 0.767E+00   0.402E-03 0.491E-03 0.994E-03
   -.106E+03 -.501E+02 0.814E+01   0.104E+03 0.507E+02 -.831E+01   0.196E+01 -.581E+00 0.168E+00   0.304E-03 0.199E-03 -.104E-02
   -.965E+02 0.676E+02 0.111E+02   0.961E+02 -.656E+02 -.109E+02   0.374E+00 -.202E+01 -.178E+00   0.184E-03 -.350E-03 0.139E-03
   -.831E+02 0.687E+02 0.190E+02   0.832E+02 -.667E+02 -.182E+02   -.124E+00 -.206E+01 -.823E+00   0.743E-04 -.309E-03 0.927E-03
   -.959E+02 0.670E+02 0.554E+01   0.958E+02 -.648E+02 -.604E+01   0.558E-01 -.219E+01 0.500E+00   0.518E-03 -.326E-03 -.119E-02
   0.945E+02 -.678E+02 0.167E+02   -.942E+02 0.658E+02 -.161E+02   -.312E+00 0.205E+01 -.647E+00   -.295E-03 0.222E-03 0.403E-03
   0.553E+02 -.738E+02 -.469E+02   -.580E+02 0.717E+02 0.462E+02   0.263E+01 0.208E+01 0.767E+00   -.623E-03 0.105E-03 0.996E-03
   0.963E+02 -.666E+02 0.814E+01   -.958E+02 0.646E+02 -.831E+01   -.475E+00 0.198E+01 0.168E+00   -.326E-03 0.164E-03 -.104E-02
   -.103E+02 -.117E+03 0.111E+02   0.874E+01 0.116E+03 -.109E+02   0.156E+01 0.133E+01 -.178E+00   0.212E-03 0.335E-03 0.140E-03
   -.180E+02 -.106E+03 0.190E+02   0.161E+02 0.105E+03 -.182E+02   0.185E+01 0.925E+00 -.823E+00   0.229E-03 0.222E-03 0.922E-03
   -.101E+02 -.117E+03 0.554E+01   0.822E+01 0.115E+03 -.604E+01   0.187E+01 0.114E+01 0.500E+00   0.253E-04 0.612E-03 -.119E-02
   0.115E+02 0.116E+03 0.167E+02   -.986E+01 -.114E+03 -.161E+02   -.162E+01 -.130E+01 -.647E+00   -.493E-04 -.369E-03 0.403E-03
   0.362E+02 0.848E+02 -.469E+02   -.331E+02 -.860E+02 0.462E+02   -.311E+01 0.124E+01 0.767E+00   0.218E-03 -.591E-03 0.998E-03
   0.952E+01 0.117E+03 0.814E+01   -.804E+01 -.115E+03 -.831E+01   -.148E+01 -.140E+01 0.168E+00   0.253E-04 -.365E-03 -.104E-02
   -.779E-03 0.150E-02 -.368E+02   0.730E-03 -.150E-02 0.378E+02   0.327E-04 -.212E-04 -.102E+01   0.173E-05 -.538E-07 0.864E-03
   0.456E-03 0.305E-02 -.760E+02   -.447E-03 -.299E-02 0.751E+02   -.228E-04 -.631E-04 0.927E+00   0.273E-05 -.253E-05 -.350E-04
   0.579E-03 0.195E-03 -.484E+02   -.572E-03 -.208E-03 0.484E+02   -.718E-05 0.189E-04 -.435E-01   0.685E-06 0.179E-06 -.106E-03
   -.163E-02 -.256E-02 0.649E+02   0.161E-02 0.254E-02 -.643E+02   0.276E-04 0.230E-04 -.626E+00   0.126E-05 -.173E-05 0.375E-03
   -.147E-02 -.104E-02 0.259E+02   0.144E-02 0.101E-02 -.268E+02   0.261E-04 0.328E-04 0.957E+00   -.162E-05 0.991E-07 -.329E-03
   -.872E-04 -.150E-02 0.549E+02   0.937E-04 0.148E-02 -.553E+02   -.169E-05 0.335E-04 0.445E+00   -.984E-07 -.815E-06 -.676E-03
   -.314E-03 -.217E-02 -.422E+02   0.323E-03 0.215E-02 0.426E+02   -.875E-05 0.259E-04 -.445E+00   0.679E-06 -.183E-05 0.645E-03
   -.186E-02 -.666E-03 -.591E+02   0.184E-02 0.667E-03 0.600E+02   0.217E-04 -.103E-04 -.851E+00   0.396E-06 -.126E-05 0.122E-02
   0.183E-02 0.279E-02 -.460E+02   -.177E-02 -.273E-02 0.458E+02   -.666E-04 -.687E-04 0.129E+00   -.290E-05 -.186E-05 -.116E-02
   -.323E-05 0.216E-02 0.599E+02   -.135E-04 -.214E-02 -.598E+02   0.928E-05 -.181E-04 -.134E+00   0.860E-06 -.154E-06 0.907E-04
   -.368E-02 -.260E-02 0.450E+02   0.357E-02 0.254E-02 -.450E+02   0.116E-03 0.753E-04 0.130E-01   0.444E-05 0.589E-06 0.104E-02
   0.311E-03 0.277E-02 0.529E+02   -.324E-03 -.272E-02 -.535E+02   0.492E-05 -.550E-04 0.606E+00   0.271E-05 -.347E-05 -.176E-02
   0.990E+01 0.407E+02 0.383E+01   -.110E+02 -.400E+02 -.363E+01   0.111E+01 -.689E+00 -.202E+00   0.190E-03 -.266E-03 -.966E-05
   0.783E+01 0.416E+02 -.142E+01   -.882E+01 -.409E+02 0.197E+01   0.994E+00 -.681E+00 -.560E+00   0.236E-03 -.166E-03 0.312E-03
   0.809E+01 0.381E+02 0.530E+01   -.935E+01 -.373E+02 -.558E+01   0.126E+01 -.846E+00 0.280E+00   0.129E-03 -.371E-03 -.598E-03
   -.950E+01 -.400E+02 0.239E+01   0.107E+02 0.392E+02 -.192E+01   -.116E+01 0.749E+00 -.478E+00   -.174E-03 0.157E-03 0.221E-03
   -.551E+01 -.433E+02 -.109E+02   0.596E+01 0.425E+02 0.108E+02   -.454E+00 0.746E+00 0.113E+00   -.120E-03 -.689E-04 0.480E-03
   -.100E+02 -.408E+02 0.617E+01   0.111E+02 0.402E+02 -.622E+01   -.112E+01 0.611E+00 0.457E-01   -.148E-03 0.876E-04 -.513E-03
   -.402E+02 -.118E+02 0.383E+01   0.401E+02 0.105E+02 -.363E+01   0.396E-01 0.131E+01 -.202E+00   0.138E-03 0.298E-03 -.948E-05
   -.399E+02 -.140E+02 -.141E+01   0.398E+02 0.128E+02 0.197E+01   0.925E-01 0.120E+01 -.560E+00   0.271E-04 0.286E-03 0.312E-03
   -.371E+02 -.120E+02 0.530E+01   0.369E+02 0.105E+02 -.558E+01   0.103E+00 0.151E+01 0.280E+00   0.261E-03 0.301E-03 -.598E-03
   0.394E+02 0.118E+02 0.239E+01   -.393E+02 -.104E+02 -.192E+01   -.682E-01 -.138E+01 -.478E+00   -.478E-04 -.231E-03 0.219E-03
   0.402E+02 0.169E+02 -.109E+02   -.398E+02 -.161E+02 0.108E+02   -.420E+00 -.766E+00 0.113E+00   0.119E-03 -.746E-04 0.483E-03
   0.404E+02 0.117E+02 0.617E+01   -.404E+02 -.105E+02 -.622E+01   0.317E-01 -.128E+01 0.457E-01   -.165E-05 -.173E-03 -.513E-03
   0.303E+02 -.289E+02 0.383E+01   -.291E+02 0.295E+02 -.363E+01   -.115E+01 -.620E+00 -.202E+00   -.328E-03 -.303E-04 -.951E-05
   0.321E+02 -.276E+02 -.141E+01   -.310E+02 0.281E+02 0.197E+01   -.109E+01 -.521E+00 -.560E+00   -.263E-03 -.120E-03 0.313E-03
   0.290E+02 -.261E+02 0.530E+01   -.276E+02 0.267E+02 -.558E+01   -.136E+01 -.668E+00 0.280E+00   -.392E-03 0.720E-04 -.599E-03
   -.299E+02 0.282E+02 0.239E+01   0.287E+02 -.288E+02 -.192E+01   0.123E+01 0.631E+00 -.478E+00   0.222E-03 0.746E-04 0.220E-03
   -.347E+02 0.264E+02 -.109E+02   0.338E+02 -.264E+02 0.108E+02   0.873E+00 0.198E-01 0.113E+00   0.414E-05 0.141E-03 0.483E-03
   -.304E+02 0.291E+02 0.617E+01   0.293E+02 -.298E+02 -.622E+01   0.109E+01 0.667E+00 0.457E-01   0.149E-03 0.827E-04 -.518E-03
   0.632E-04 0.237E-03 -.749E+02   -.751E-04 -.257E-03 0.827E+02   0.124E-04 0.221E-04 -.783E+01   -.133E-06 0.147E-06 0.855E-05
   -.536E-03 -.228E-03 -.712E+02   0.600E-03 0.256E-03 0.791E+02   -.670E-04 -.322E-04 -.791E+01   -.965E-08 0.528E-06 -.191E-03
   -.244E-04 0.160E-03 -.745E+02   0.303E-04 -.184E-03 0.824E+02   -.750E-05 0.224E-04 -.788E+01   -.856E-07 0.128E-06 -.994E-04
   -.177E-04 -.131E-05 -.747E+02   0.191E-04 0.439E-05 0.826E+02   -.300E-05 -.905E-06 -.787E+01   -.137E-06 0.106E-06 0.668E-04
   -.111E-03 -.811E-04 -.552E+02   0.111E-03 0.981E-04 0.618E+02   -.144E-05 -.190E-04 -.659E+01   -.325E-06 -.923E-07 0.200E-03
 -----------------------------------------------------------------------------------------------
   0.216E-03 -.512E-03 -.117E+03   0.133E-12 -.149E-12 0.497E-12   -.922E-04 0.393E-03 0.117E+03   0.969E-05 -.128E-04 0.125E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84107      0.68291      0.42066         0.002033     -0.005875     -0.000609
      2.84893      0.68385      7.32317        -0.001316     -0.005292      0.001828
      2.76705      0.63944     14.28304         0.000333     -0.000051      0.004541
      1.90364      7.56794      6.37255        -0.010851     -0.000622      0.002786
      1.90563      7.60905     13.25484         0.004190      0.000338     -0.006421
      1.87655      7.54815     20.21006        -0.007530      0.003013      0.002310
      7.54021      2.11898      0.42065         0.004075      0.004681     -0.000585
      7.53548      2.12530      7.32317         0.005233      0.001542      0.001840
      7.61486      2.07661     14.28305        -0.000119      0.000338      0.004566
     -2.72976      6.13705      6.37255         0.005954     -0.009100      0.002773
     -2.76637      6.11823     13.25482        -0.002391      0.003437     -0.006413
     -2.69909      6.12349     20.21005         0.001117     -0.008077      0.002326
      3.94696      5.47053      0.42066        -0.006102      0.001172     -0.000598
      3.94385      5.46326      7.32318        -0.003922      0.003781      0.001826
      3.94633      5.55636     14.28304        -0.000224     -0.000268      0.004546
      0.82613      2.83983      6.37255         0.004900      0.009710      0.002775
      0.86071      2.81754     13.25482        -0.001767     -0.003790     -0.006411
      0.82253      2.87319     20.21006         0.006397      0.005012      0.002308
      1.92557      7.57780      3.86922        -0.004128      0.002910     -0.000337
      1.76727      7.53611     10.74490        -0.008151      0.001655     -0.003657
      1.94480      7.59943     17.70795        -0.005115      0.003005     -0.001740
      2.88845      0.71563      2.92251         0.012864      0.001099      0.003211
      2.92081      0.72365      9.82696         0.011331     -0.003750      0.004739
      2.96037      0.75771     16.77572         0.013334     -0.001395      0.005970
     -2.74927      6.15110      3.86922        -0.000463     -0.005036     -0.000344
     -2.63399      6.03484     10.74489         0.002601     -0.007899     -0.003627
     -2.77762      6.15693     17.70795        -0.000056     -0.005915     -0.001735
      7.48817      2.14364      2.92250        -0.007365      0.010611      0.003220
      7.46506      2.16766      9.82696        -0.002433      0.011696      0.004742
      7.41576      2.18491     16.77572        -0.005442      0.012253      0.005956
      0.82371      2.81590      3.86923         0.004599      0.002164     -0.000387
      0.86674      2.97389     10.74488         0.005529      0.006211     -0.003631
      0.83282      2.78845     17.70795         0.005146      0.002927     -0.001743
      3.95162      5.41313      2.92251        -0.005508     -0.011696      0.003216
      3.94237      5.38108      9.82696        -0.008916     -0.007931      0.004742
      3.95209      5.32977     16.77572        -0.007870     -0.010833      0.005956
     -0.85144      4.03271      1.67022        -0.000365      0.003765      0.001663
     -0.85622      4.03799      8.56644        -0.003039      0.006254      0.001383
     -0.83657      4.01912     15.52186         0.000374      0.003010      0.002854
      5.62403      4.24450      5.11009         0.000396     -0.003806     -0.000220
      5.64839      4.20430     12.01229         0.001859     -0.004552     -0.001608
      5.62933      4.23812     18.96002         0.000074     -0.003742     -0.000171
      1.70936      5.51868      1.67022        -0.003076     -0.002188      0.001670
      1.70718      5.51191      8.56645        -0.003889     -0.005757      0.001378
      1.71371      5.53838     15.52186        -0.002797     -0.001209      0.002865
      3.06430      2.74830      5.11008         0.003092      0.002256     -0.000226
      3.08692      2.78950     12.01229         0.003010      0.003909     -0.001633
      3.06718      2.75609     18.96002         0.003206      0.001934     -0.000173
     -0.85792      6.99342      1.67021         0.003415     -0.001555      0.001674
     -0.85096      6.99492      8.56645         0.006918     -0.000489      0.001377
     -0.87712      6.98735     15.52186         0.002416     -0.001805      0.002865
      5.63990      1.27961      5.11008        -0.003476      0.001545     -0.000213
      5.59290      1.27861     12.01230        -0.004876      0.000642     -0.001617
      5.63172      1.27821     18.96002        -0.003266      0.001803     -0.000171
      5.01967      1.03484      1.63807         0.006739     -0.004041     -0.003497
      5.03625      1.03498      8.51488         0.004201     -0.000306     -0.006020
      5.02086      1.01993     15.39153         0.007042     -0.006186     -0.004384
     -0.24093      7.23914      5.10269        -0.007571      0.004956     -0.001650
     -0.30733      7.24003     12.10903        -0.004596      0.002868      0.005758
     -0.24331      7.23575     18.91566        -0.005166      0.003097      0.002272
      6.14613      3.82973      1.63807         0.000136      0.007858     -0.003500
      6.13771      3.84402      8.51486        -0.001838      0.003797     -0.006028
      6.15845      3.83825     15.39152         0.001840      0.009195     -0.004383
     -1.37274      4.44418      5.10270        -0.000512     -0.009033     -0.001650
     -1.34030      4.38624     12.10905        -0.000192     -0.005421      0.005759
     -1.36861      4.44382     18.91567        -0.000089     -0.006022      0.002264
      3.16245      3.40784      1.63807        -0.006878     -0.003818     -0.003499
      3.15427      3.39340      8.51487        -0.002362     -0.003477     -0.006027
      3.14890      3.41425     15.39151        -0.008843     -0.003049     -0.004382
      1.61367      4.86149      5.10270         0.008078      0.004082     -0.001647
      1.64763      4.91855     12.10905         0.004775      0.002554      0.005757
      1.61192      4.86525     18.91566         0.005269      0.002919      0.002268
     -4.77608      8.27241      1.89257         0.000002      0.000000      0.000614
      4.77608      8.27240      8.85922        -0.000002     -0.000001      0.007682
      4.77607      8.27240     15.88906        -0.000000     -0.000002     -0.005061
      4.77608      8.27241      5.34210        -0.000004      0.000001     -0.005951
     -4.77608      8.27241     11.69074        -0.000004     -0.000006     -0.024200
      0.00000      0.00000     19.18941        -0.000006     -0.000003     -0.010281
      1.19839      2.07693      1.65911        -0.004950     -0.000848      0.001040
      1.18514      2.03980      8.61832        -0.006896     -0.002279      0.002224
      1.17556      2.04391     15.43982        -0.003872     -0.002390     -0.002415
      3.57656      6.19747      5.13439         0.004621      0.000876     -0.001138
      3.64946      6.37953     11.99206         0.008286      0.002899     -0.001053
      3.57930      6.19171     18.91778         0.004243      0.000786     -0.001085
      2.37822      8.27177      1.65911         0.003210     -0.003847      0.001039
      7.19307      0.00645      8.61833         0.005439     -0.004829      0.002221
      2.41821      8.26853     15.43983         0.004010     -0.002154     -0.002409
     -2.37937      8.27106      5.13439        -0.003076      0.003569     -0.001133
     -2.57349      8.24318     11.99206        -0.006660      0.005718     -0.001059
      2.40033      0.00391     18.91778        -0.002795      0.003274     -0.001083
     -3.57659      6.19612      1.65912         0.001742      0.004711      0.001041
      5.95004      6.22614      8.61832         0.001475      0.007133      0.002221
     -3.59378      6.23238     15.43982        -0.000139      0.004560     -0.002413
     -1.19718      2.07628      5.13439        -0.001561     -0.004442     -0.001135
     -1.07599      1.92210     11.99206        -0.001628     -0.008627     -0.001057
      8.34861      2.07679     18.91778        -0.001442     -0.004053     -0.001079
      0.00000      5.51495      6.88623        -0.000016     -0.000019      0.004403
      0.00000      5.51495     13.76893        -0.000012     -0.000002     -0.001243
      0.00000      5.51494     20.66795         0.000000      0.000008      0.002506
      4.77607      2.75746      6.83914         0.000004      0.000005      0.000679
      4.77607      2.75748     13.68011        -0.000000     -0.000004     -0.002069
      4.77608      2.75747     20.64256         0.000004      0.000009     -0.001544
      4.77608      2.75747      3.40145        -0.000000      0.000000      0.001774
      4.77607      2.75748     10.29877         0.000001     -0.000009      0.001532
      4.77608      2.75749     17.17045        -0.000009     -0.000015      0.002981
     -0.00000      5.51494      3.39043        -0.000008     -0.000003      0.001516
     -0.00001      5.51492     10.33230         0.000002      0.000020     -0.003589
     -0.00000      5.51495     17.18529        -0.000006     -0.000005      0.002239
      3.66781      0.25041      1.66382         0.005073     -0.000179     -0.000347
      3.68505      0.25242      8.56506         0.004442     -0.000112     -0.000306
      3.66451      0.24854     15.48329         0.004994     -0.000113      0.002623
      1.11233      8.02175      5.12081        -0.005589      0.000522     -0.000441
      1.03945      8.01931     12.03024        -0.003890      0.000708     -0.001997
      1.10784      8.02214     18.94482        -0.004027      0.001153      0.000392
      7.50139      3.05120      1.66382        -0.002371      0.004494     -0.000343
      7.49104      3.06512      8.56505        -0.002130      0.003927     -0.000292
      7.50466      3.04929     15.48329        -0.002303      0.004303      0.002674
     -2.72713      5.22484      5.12082         0.002329     -0.005112     -0.000450
     -2.68857      5.16295     12.03023         0.001322     -0.003730     -0.001986
     -2.72522      5.22076     18.94482         0.000998     -0.004056      0.000383
      3.15904      4.97079      1.66382        -0.002708     -0.004308     -0.000348
      3.15215      4.95486      8.56506        -0.002319     -0.003787     -0.000308
      3.15906      4.97458     15.48329        -0.002594     -0.004267      0.002632
      1.61480      3.29822      5.12081         0.003263      0.004582     -0.000452
      1.64911      3.36256     12.03023         0.002568      0.003018     -0.001994
      1.61738      3.30192     18.94482         0.003024      0.002912      0.000396
      4.77608      8.27240      6.32225        -0.000001      0.000004     -0.001843
      4.77608      8.27241     16.86606        -0.000004     -0.000003     -0.000531
     -4.77608      8.27241     20.16743        -0.000003     -0.000000     -0.003327
     -4.77607      8.27241      2.87124        -0.000003      0.000003      0.004696
     -4.77607      8.27240      9.87996        -0.000004     -0.000001      0.009408
 -----------------------------------------------------------------------------------
    total drift:                                0.000133     -0.000131     -0.005783


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.00345425 eV

  energy  without entropy=     -926.00345425  energy(sigma->0) =     -926.00345425
 
 d Force = 0.1091148E-03[ 0.959E-04, 0.122E-03]  d Energy = 0.1097379E-03-0.623E-06
 d Force = 0.9162091E-01[ 0.915E-01, 0.918E-01]  d Ewald  = 0.9162091E-01-0.347E-08


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.77563     -0.00126      0.00019
     -0.00126    -38.77747      0.00012
      0.00019      0.00012    -41.91462
  FORCES: max atom, RMS     0.024200    0.007305
  FORCE total and by dimension    0.083607    0.024200
  Stress total and by dimension   69.022292   41.914618
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.135E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.6769
 eigenvalue spectrum of G is  1.0637  0.7426  0.2243


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


    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   :      61190.52 KBytes
  max/ min on nodes  :       5728.95       4774.66

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.78: real time    7.82


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.83: real time    1.84
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.92: real time    1.93

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.8751381E-04  (-0.1680741E-01)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8034807 magnetization 

 Broyden mixing:
  rms(total) = 0.72876E-02    rms(broyden)= 0.72415E-02
  rms(prec ) = 0.74690E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.87578980
  -Hartree energ DENC   =    -17286.53355982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53924497
  PAW double counting   =    101816.54001491  -101811.89435693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.00847364
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00354224 eV

  energy without entropy =     -926.00354224  energy(sigma->0) =     -926.00354224


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




----------------------------------------- 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    0.70: 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    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3843218E-03  (-0.4335987E-03)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8036071 magnetization 

 Broyden mixing:
  rms(total) = 0.34374E-02    rms(broyden)= 0.34239E-02
  rms(prec ) = 0.36501E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8856
  0.8856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.87578980
  -Hartree energ DENC   =    -17286.51293127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53790327
  PAW double counting   =    101815.63487813  -101810.98919668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.02816829
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00392656 eV

  energy without entropy =     -926.00392656  energy(sigma->0) =     -926.00392656


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




----------------------------------------- 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    0.93: 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  :  5264
 total energy-change (2. order) : 0.3748736E-04  (-0.1408152E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8037070 magnetization 

 Broyden mixing:
  rms(total) = 0.22767E-02    rms(broyden)= 0.22751E-02
  rms(prec ) = 0.24373E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6169
  1.0461  2.1878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.87578980
  -Hartree energ DENC   =    -17286.51070983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53759094
  PAW double counting   =    101815.25752727  -101810.61249449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.02939126
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00388907 eV

  energy without entropy =     -926.00388907  energy(sigma->0) =     -926.00388907


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




----------------------------------------- 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    0.81: 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    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.36

 eigenvalue-minimisations  :  4323
 total energy-change (2. order) : 0.8845003E-05  (-0.1249782E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8038371 magnetization 

 Broyden mixing:
  rms(total) = 0.96003E-03    rms(broyden)= 0.95888E-03
  rms(prec ) = 0.10225E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2575
  2.0718  0.9386  0.7619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.87578980
  -Hartree energ DENC   =    -17286.51822503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53729488
  PAW double counting   =    101814.59931604  -101809.95618142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.01967298
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00388022 eV

  energy without entropy =     -926.00388022  energy(sigma->0) =     -926.00388022


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




----------------------------------------- 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    0.90: real time    0.90
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  4964
 total energy-change (2. order) : 0.3463545E-05  (-0.7183540E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8038595 magnetization 

 Broyden mixing:
  rms(total) = 0.52037E-03    rms(broyden)= 0.52029E-03
  rms(prec ) = 0.55354E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3665
  2.0054  1.2347  1.2347  0.9912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.87578980
  -Hartree energ DENC   =    -17286.51909909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53725602
  PAW double counting   =    101814.63472121  -101809.99149900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.01884418
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00387676 eV

  energy without entropy =     -926.00387676  energy(sigma->0) =     -926.00387676


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




----------------------------------------- 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    0.82: real time    0.82
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.32

 eigenvalue-minimisations  :  4529
 total energy-change (2. order) :-0.2654269E-07  (-0.8598825E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8038595 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.87578980
  -Hartree energ DENC   =    -17286.52355928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53736568
  PAW double counting   =    101814.63555177  -101809.99235956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.01446369
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00387679 eV

  energy without entropy =     -926.00387679  energy(sigma->0) =     -926.00387679


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




 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 -71.7555       2 -71.4449       3 -71.4319       4 -71.5630       5 -71.2750
       6 -71.6921       7 -71.7555       8 -71.4449       9 -71.4319      10 -71.5630
      11 -71.2749      12 -71.6921      13 -71.7555      14 -71.4449      15 -71.4319
      16 -71.5630      17 -71.2749      18 -71.6921      19 -71.6747      20 -71.2512
      21 -71.6686      22 -71.7182      23 -71.3208      24 -71.5242      25 -71.6747
      26 -71.2512      27 -71.6686      28 -71.7182      29 -71.3208      30 -71.5242
      31 -71.6747      32 -71.2512      33 -71.6686      34 -71.7182      35 -71.3208
      36 -71.5242      37 -71.9696      38 -71.6040      39 -71.7523      40 -71.8683
      41 -71.4712      42 -71.9036      43 -71.9696      44 -71.6040      45 -71.7522
      46 -71.8683      47 -71.4711      48 -71.9036      49 -71.9696      50 -71.6040
      51 -71.7522      52 -71.8683      53 -71.4712      54 -71.9036      55 -71.9613
      56 -71.5889      57 -71.7132      58 -71.8529      59 -71.3769      60 -71.9073
      61 -71.9613      62 -71.5889      63 -71.7131      64 -71.8529      65 -71.3769
      66 -71.9073      67 -71.9613      68 -71.5889      69 -71.7132      70 -71.8529
      71 -71.3769      72 -71.9073      73 -71.4575      74 -70.4650      75 -71.1268
      76 -71.3220      77 -68.7217      78 -71.4241      79 -44.8814      80 -44.4849
      81 -44.6602      82 -44.7568      83 -43.9531      84 -44.8456      85 -44.8813
      86 -44.4849      87 -44.6602      88 -44.7568      89 -43.9531      90 -44.8456
      91 -44.8813      92 -44.4849      93 -44.6602      94 -44.7568      95 -43.9531
      96 -44.8456      97 -44.9240      98 -44.7278      99 -45.1459     100 -44.8344
     101 -44.7158     102 -45.0673     103 -45.1233     104 -44.6903     105 -45.0981
     106 -45.0726     107 -44.7013     108 -44.9456     109 -86.8075     110 -86.4457
     111 -86.5645     112 -86.6970     113 -86.3014     114 -86.7492     115 -86.8075
     116 -86.4457     117 -86.5645     118 -86.6969     119 -86.3014     120 -86.7492
     121 -86.8075     122 -86.4457     123 -86.5645     124 -86.6970     125 -86.3014
     126 -86.7492     127 -35.9999     128 -35.8328     129 -36.1511     130 -36.1749
     131 -34.0890
 
 
 
 E-fermi :   3.3690     XC(G=0): -10.0095     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2605      2.00000
      2     -36.2393      2.00000
      3     -36.2054      2.00000
      4     -36.1916      2.00000
      5     -36.1863      2.00000
      6     -36.0706      2.00000
      7     -36.0404      2.00000
      8     -36.0093      2.00000
      9     -36.0066      2.00000
     10     -36.0066      2.00000
     11     -35.9721      2.00000
     12     -35.9696      2.00000
     13     -35.9696      2.00000
     14     -35.9589      2.00000
     15     -35.8857      2.00000
     16     -35.8831      2.00000
     17     -35.8831      2.00000
     18     -35.8510      2.00000
     19     -35.8445      2.00000
     20     -35.8105      2.00000
     21     -35.8043      2.00000
     22     -35.7840      2.00000
     23     -35.7810      2.00000
     24     -35.7810      2.00000
     25     -35.6111      2.00000
     26     -35.6079      2.00000
     27     -35.6079      2.00000
     28     -35.0955      2.00000
     29     -35.0878      2.00000
     30     -35.0878      2.00000
     31     -18.5279      2.00000
     32     -18.4811      2.00000
     33     -18.4811      2.00000
     34     -18.4456      2.00000
     35     -18.3895      2.00000
     36     -18.3895      2.00000
     37     -18.3822      2.00000
     38     -18.3130      2.00000
     39     -18.3130      2.00000
     40     -18.2495      2.00000
     41     -18.1951      2.00000
     42     -18.1951      2.00000
     43     -18.1650      2.00000
     44     -18.0960      2.00000
     45     -18.0960      2.00000
     46     -18.0162      2.00000
     47     -17.9204      2.00000
     48     -17.9204      2.00000
     49     -17.7207      2.00000
     50     -17.5525      2.00000
     51     -17.4928      2.00000
     52     -17.4504      2.00000
     53     -17.4504      2.00000
     54     -17.4387      2.00000
     55     -17.4256      2.00000
     56     -17.3929      2.00000
     57     -17.3929      2.00000
     58     -17.3541      2.00000
     59     -17.3432      2.00000
     60     -17.3432      2.00000
     61     -17.3035      2.00000
     62     -17.3035      2.00000
     63     -17.3027      2.00000
     64     -17.2805      2.00000
     65     -17.2660      2.00000
     66     -17.2660      2.00000
     67     -17.2425      2.00000
     68     -17.2329      2.00000
     69     -17.2304      2.00000
     70     -17.2304      2.00000
     71     -17.2015      2.00000
     72     -17.2015      2.00000
     73     -17.1918      2.00000
     74     -17.1497      2.00000
     75     -17.1497      2.00000
     76     -17.1496      2.00000
     77     -17.1376      2.00000
     78     -17.1373      2.00000
     79     -17.1373      2.00000
     80     -17.1089      2.00000
     81     -17.1089      2.00000
     82     -17.1026      2.00000
     83     -17.0943      2.00000
     84     -17.0943      2.00000
     85     -17.0812      2.00000
     86     -17.0747      2.00000
     87     -17.0747      2.00000
     88     -17.0533      2.00000
     89     -17.0533      2.00000
     90     -17.0493      2.00000
     91     -17.0214      2.00000
     92     -17.0214      2.00000
     93     -16.9976      2.00000
     94     -16.9976      2.00000
     95     -16.9968      2.00000
     96     -16.9708      2.00000
     97     -16.9708      2.00000
     98     -16.9685      2.00000
     99     -16.9563      2.00000
    100     -16.9562      2.00000
    101     -16.9445      2.00000
    102     -16.9309      2.00000
    103     -16.9309      2.00000
    104     -16.9200      2.00000
    105     -16.8842      2.00000
    106     -16.8842      2.00000
    107     -16.8713      2.00000
    108     -16.8713      2.00000
    109     -16.8668      2.00000
    110     -16.8539      2.00000
    111     -16.8428      2.00000
    112     -16.8428      2.00000
    113     -16.8208      2.00000
    114     -16.8130      2.00000
    115     -16.8116      2.00000
    116     -16.8116      2.00000
    117     -16.7940      2.00000
    118     -16.7940      2.00000
    119     -16.7483      2.00000
    120     -16.7354      2.00000
    121     -16.7354      2.00000
    122     -16.7125      2.00000
    123     -16.7125      2.00000
    124     -16.6482      2.00000
    125     -16.6428      2.00000
    126     -16.6428      2.00000
    127     -16.6128      2.00000
    128     -16.5417      2.00000
    129     -16.5417      2.00000
    130     -16.3818      2.00000
    131     -16.2731      2.00000
    132     -16.2731      2.00000
    133     -16.2613      2.00000
    134     -16.2597      2.00000
    135     -16.2597      2.00000
    136     -16.2185      2.00000
    137     -16.0764      2.00000
    138     -16.0764      2.00000
    139     -15.7400      2.00000
    140     -15.6319      2.00000
    141     -15.6319      2.00000
    142     -15.5487      2.00000
    143     -15.5487      2.00000
    144     -15.5414      2.00000
    145     -15.5080      2.00000
    146     -15.5080      2.00000
    147     -15.5032      2.00000
    148     -15.4484      2.00000
    149     -15.4355      2.00000
    150     -15.4355      2.00000
    151     -15.4188      2.00000
    152     -15.4188      2.00000
    153     -15.4104      2.00000
    154     -15.3764      2.00000
    155     -15.3764      2.00000
    156     -15.3730      2.00000
    157     -15.3502      2.00000
    158     -15.3356      2.00000
    159     -15.3356      2.00000
    160     -15.3141      2.00000
    161     -15.3141      2.00000
    162     -15.3127      2.00000
    163     -15.2755      2.00000
    164     -15.2755      2.00000
    165     -15.2755      2.00000
    166     -15.2362      2.00000
    167     -15.2349      2.00000
    168     -15.2349      2.00000
    169     -15.1981      2.00000
    170     -15.1981      2.00000
    171     -15.1864      2.00000
    172     -15.1759      2.00000
    173     -15.1759      2.00000
    174     -15.1717      2.00000
    175     -15.0995      2.00000
    176     -15.0945      2.00000
    177     -15.0945      2.00000
    178     -15.0648      2.00000
    179     -15.0648      2.00000
    180     -15.0479      2.00000
    181     -15.0357      2.00000
    182     -15.0170      2.00000
    183     -15.0170      2.00000
    184     -15.0087      2.00000
    185     -14.9755      2.00000
    186     -14.9637      2.00000
    187     -14.9637      2.00000
    188     -14.9494      2.00000
    189     -14.8840      2.00000
    190     -14.8595      2.00000
    191     -14.8595      2.00000
    192     -14.8478      2.00000
    193     -14.8265      2.00000
    194     -14.8265      2.00000
    195     -14.8189      2.00000
    196     -14.7006      2.00000
    197     -13.9043      2.00000
    198     -10.8858      2.00000
    199      -5.4797      2.00000
    200      -5.2824      2.00000
    201      -5.1718      2.00000
    202      -5.1696      2.00000
    203      -5.1696      2.00000
    204      -5.0582      2.00000
    205      -5.0582      2.00000
    206      -5.0269      2.00000
    207      -5.0124      2.00000
    208      -5.0123      2.00000
    209      -4.9324      2.00000
    210      -4.8810      2.00000
    211      -4.8810      2.00000
    212      -4.7679      2.00000
    213      -4.7679      2.00000
    214      -4.7089      2.00000
    215      -4.6163      2.00000
    216      -4.6163      2.00000
    217      -3.2800      2.00000
    218      -3.2713      2.00000
    219      -3.2713      2.00000
    220      -3.2665      2.00000
    221      -3.1857      2.00000
    222      -3.1857      2.00000
    223      -3.1405      2.00000
    224      -3.1405      2.00000
    225      -3.1237      2.00000
    226      -3.0866      2.00000
    227      -3.0216      2.00000
    228      -3.0155      2.00000
    229      -3.0155      2.00000
    230      -2.9618      2.00000
    231      -2.9416      2.00000
    232      -2.9416      2.00000
    233      -2.9371      2.00000
    234      -2.8824      2.00000
    235      -2.8752      2.00000
    236      -2.8752      2.00000
    237      -2.8405      2.00000
    238      -2.8132      2.00000
    239      -2.8082      2.00000
    240      -2.8082      2.00000
    241      -2.7903      2.00000
    242      -2.7903      2.00000
    243      -2.7586      2.00000
    244      -2.7027      2.00000
    245      -2.7027      2.00000
    246      -2.6878      2.00000
    247      -2.6756      2.00000
    248      -2.6756      2.00000
    249      -2.6697      2.00000
    250      -2.6697      2.00000
    251      -2.6543      2.00000
    252      -2.6063      2.00000
    253      -2.5999      2.00000
    254      -2.5999      2.00000
    255      -2.5834      2.00000
    256      -2.5424      2.00000
    257      -2.5424      2.00000
    258      -2.5373      2.00000
    259      -2.5167      2.00000
    260      -2.4782      2.00000
    261      -2.4782      2.00000
    262      -2.4540      2.00000
    263      -2.4540      2.00000
    264      -2.4171      2.00000
    265      -2.3765      2.00000
    266      -2.3765      2.00000
    267      -2.3147      2.00000
    268      -2.2855      2.00000
    269      -2.2680      2.00000
    270      -2.2680      2.00000
    271      -2.2148      2.00000
    272      -2.1954      2.00000
    273      -2.1954      2.00000
    274      -1.9482      2.00000
    275      -1.5638      2.00000
    276      -1.2984      2.00000
    277      -1.2747      2.00000
    278      -1.1737      2.00000
    279      -1.1088      2.00000
    280      -1.0419      2.00000
    281      -1.0419      2.00000
    282      -0.9817      2.00000
    283      -0.9817      2.00000
    284      -0.9529      2.00000
    285      -0.9385      2.00000
    286      -0.8844      2.00000
    287      -0.8689      2.00000
    288      -0.8233      2.00000
    289      -0.8233      2.00000
    290      -0.8056      2.00000
    291      -0.7355      2.00000
    292      -0.7336      2.00000
    293      -0.7336      2.00000
    294      -0.6897      2.00000
    295      -0.6897      2.00000
    296      -0.6725      2.00000
    297      -0.6725      2.00000
    298      -0.6516      2.00000
    299      -0.6463      2.00000
    300      -0.6463      2.00000
    301      -0.6087      2.00000
    302      -0.5963      2.00000
    303      -0.5963      2.00000
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    460       8.8770      0.00000
    461       8.9127      0.00000
    462       8.9454      0.00000
    463       8.9600      0.00000
    464       8.9799      0.00000
    465       9.0113      0.00000
    466       9.0172      0.00000
    467       9.0445      0.00000
    468       9.0718      0.00000
    469       9.0829      0.00000
    470       9.1008      0.00000
    471       9.1194      0.00000
    472       9.1265      0.00000
    473       9.1469      0.00000
    474       9.1688      0.00000
    475       9.1808      0.00000
    476       9.1893      0.00000
    477       9.2130      0.00000
    478       9.2258      0.00000
    479       9.2342      0.00000
    480       9.2426      0.00000
    481       9.2542      0.00000
    482       9.2593      0.00000
    483       9.2817      0.00000
    484       9.2872      0.00000
    485       9.2938      0.00000
    486       9.3086      0.00000
    487       9.3163      0.00000
    488       9.3392      0.00000
    489       9.3484      0.00000
    490       9.3519      0.00000
    491       9.3784      0.00000
    492       9.3966      0.00000
    493       9.3993      0.00000
    494       9.4195      0.00000
    495       9.4330      0.00000
    496       9.4596      0.00000
    497       9.4777      0.00000
    498       9.4841      0.00000
    499       9.5003      0.00000
    500       9.5118      0.00000
    501       9.5354      0.00000
    502       9.5490      0.00000
    503       9.5588      0.00000
    504       9.5698      0.00000
    505       9.5899      0.00000
    506       9.6157      0.00000
    507       9.6286      0.00000
    508       9.6539      0.00000
    509       9.6583      0.00000
    510       9.6709      0.00000
    511       9.6954      0.00000
    512       9.7147      0.00000
    513       9.7302      0.00000
    514       9.7492      0.00000
    515       9.7603      0.00000
    516       9.7798      0.00000
    517       9.7874      0.00000
    518       9.8047      0.00000
    519       9.8243      0.00000
    520       9.8388      0.00000
    521       9.8510      0.00000
    522       9.8813      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2605      2.00000
      2     -36.2393      2.00000
      3     -36.2054      2.00000
      4     -36.1916      2.00000
      5     -36.1863      2.00000
      6     -36.0706      2.00000
      7     -36.0404      2.00000
      8     -36.0093      2.00000
      9     -36.0066      2.00000
     10     -36.0065      2.00000
     11     -35.9722      2.00000
     12     -35.9696      2.00000
     13     -35.9695      2.00000
     14     -35.9589      2.00000
     15     -35.8858      2.00000
     16     -35.8831      2.00000
     17     -35.8830      2.00000
     18     -35.8510      2.00000
     19     -35.8445      2.00000
     20     -35.8105      2.00000
     21     -35.8043      2.00000
     22     -35.7841      2.00000
     23     -35.7809      2.00000
     24     -35.7809      2.00000
     25     -35.6112      2.00000
     26     -35.6079      2.00000
     27     -35.6079      2.00000
     28     -35.0955      2.00000
     29     -35.0878      2.00000
     30     -35.0878      2.00000
     31     -18.5398      2.00000
     32     -18.4918      2.00000
     33     -18.4714      2.00000
     34     -18.4391      2.00000
     35     -18.4186      2.00000
     36     -18.3889      2.00000
     37     -18.3573      2.00000
     38     -18.3227      2.00000
     39     -18.2882      2.00000
     40     -18.2775      2.00000
     41     -18.2051      2.00000
     42     -18.1883      2.00000
     43     -18.1578      2.00000
     44     -18.1044      2.00000
     45     -18.0669      2.00000
     46     -18.0354      2.00000
     47     -17.9594      2.00000
     48     -17.8948      2.00000
     49     -17.5918      2.00000
     50     -17.5783      2.00000
     51     -17.4928      2.00000
     52     -17.4679      2.00000
     53     -17.4507      2.00000
     54     -17.4330      2.00000
     55     -17.4166      2.00000
     56     -17.3932      2.00000
     57     -17.3863      2.00000
     58     -17.3550      2.00000
     59     -17.3448      2.00000
     60     -17.3358      2.00000
     61     -17.3178      2.00000
     62     -17.3156      2.00000
     63     -17.2964      2.00000
     64     -17.2862      2.00000
     65     -17.2715      2.00000
     66     -17.2602      2.00000
     67     -17.2464      2.00000
     68     -17.2436      2.00000
     69     -17.2240      2.00000
     70     -17.2090      2.00000
     71     -17.2038      2.00000
     72     -17.1992      2.00000
     73     -17.1829      2.00000
     74     -17.1786      2.00000
     75     -17.1732      2.00000
     76     -17.1543      2.00000
     77     -17.1429      2.00000
     78     -17.1383      2.00000
     79     -17.1277      2.00000
     80     -17.1199      2.00000
     81     -17.1043      2.00000
     82     -17.1010      2.00000
     83     -17.0877      2.00000
     84     -17.0874      2.00000
     85     -17.0798      2.00000
     86     -17.0751      2.00000
     87     -17.0642      2.00000
     88     -17.0572      2.00000
     89     -17.0530      2.00000
     90     -17.0426      2.00000
     91     -17.0404      2.00000
     92     -17.0223      2.00000
     93     -17.0038      2.00000
     94     -16.9972      2.00000
     95     -16.9942      2.00000
     96     -16.9830      2.00000
     97     -16.9737      2.00000
     98     -16.9710      2.00000
     99     -16.9602      2.00000
    100     -16.9437      2.00000
    101     -16.9410      2.00000
    102     -16.9292      2.00000
    103     -16.9282      2.00000
    104     -16.9137      2.00000
    105     -16.9082      2.00000
    106     -16.8961      2.00000
    107     -16.8863      2.00000
    108     -16.8760      2.00000
    109     -16.8691      2.00000
    110     -16.8614      2.00000
    111     -16.8449      2.00000
    112     -16.8349      2.00000
    113     -16.8302      2.00000
    114     -16.8255      2.00000
    115     -16.8106      2.00000
    116     -16.8021      2.00000
    117     -16.7966      2.00000
    118     -16.7748      2.00000
    119     -16.7696      2.00000
    120     -16.7327      2.00000
    121     -16.7170      2.00000
    122     -16.6986      2.00000
    123     -16.6800      2.00000
    124     -16.6672      2.00000
    125     -16.6484      2.00000
    126     -16.6468      2.00000
    127     -16.6079      2.00000
    128     -16.5593      2.00000
    129     -16.5392      2.00000
    130     -16.3866      2.00000
    131     -16.2934      2.00000
    132     -16.2736      2.00000
    133     -16.2722      2.00000
    134     -16.2659      2.00000
    135     -16.2565      2.00000
    136     -16.1871      2.00000
    137     -16.0844      2.00000
    138     -16.0457      2.00000
    139     -15.6901      2.00000
    140     -15.6699      2.00000
    141     -15.5924      2.00000
    142     -15.5685      2.00000
    143     -15.5575      2.00000
    144     -15.5430      2.00000
    145     -15.5371      2.00000
    146     -15.5181      2.00000
    147     -15.4905      2.00000
    148     -15.4756      2.00000
    149     -15.4581      2.00000
    150     -15.4432      2.00000
    151     -15.4251      2.00000
    152     -15.4128      2.00000
    153     -15.3977      2.00000
    154     -15.3825      2.00000
    155     -15.3784      2.00000
    156     -15.3650      2.00000
    157     -15.3472      2.00000
    158     -15.3348      2.00000
    159     -15.3292      2.00000
    160     -15.3222      2.00000
    161     -15.3192      2.00000
    162     -15.2953      2.00000
    163     -15.2933      2.00000
    164     -15.2754      2.00000
    165     -15.2516      2.00000
    166     -15.2505      2.00000
    167     -15.2425      2.00000
    168     -15.2215      2.00000
    169     -15.2093      2.00000
    170     -15.1942      2.00000
    171     -15.1830      2.00000
    172     -15.1749      2.00000
    173     -15.1683      2.00000
    174     -15.1557      2.00000
    175     -15.1076      2.00000
    176     -15.1016      2.00000
    177     -15.0902      2.00000
    178     -15.0734      2.00000
    179     -15.0673      2.00000
    180     -15.0494      2.00000
    181     -15.0368      2.00000
    182     -15.0232      2.00000
    183     -15.0099      2.00000
    184     -14.9836      2.00000
    185     -14.9764      2.00000
    186     -14.9684      2.00000
    187     -14.9590      2.00000
    188     -14.9547      2.00000
    189     -14.8813      2.00000
    190     -14.8713      2.00000
    191     -14.8533      2.00000
    192     -14.8395      2.00000
    193     -14.8262      2.00000
    194     -14.8162      2.00000
    195     -14.8084      2.00000
    196     -14.7012      2.00000
    197     -13.8988      2.00000
    198     -10.8840      2.00000
    199      -5.3588      2.00000
    200      -5.2790      2.00000
    201      -5.2037      2.00000
    202      -5.1825      2.00000
    203      -5.1342      2.00000
    204      -5.0977      2.00000
    205      -5.0673      2.00000
    206      -5.0379      2.00000
    207      -5.0125      2.00000
    208      -4.9941      2.00000
    209      -4.9124      2.00000
    210      -4.8975      2.00000
    211      -4.8816      2.00000
    212      -4.7981      2.00000
    213      -4.7738      2.00000
    214      -4.7247      2.00000
    215      -4.6327      2.00000
    216      -4.5762      2.00000
    217      -3.4876      2.00000
    218      -3.4324      2.00000
    219      -3.3584      2.00000
    220      -3.2576      2.00000
    221      -3.2308      2.00000
    222      -3.2082      2.00000
    223      -3.1648      2.00000
    224      -3.1476      2.00000
    225      -3.1155      2.00000
    226      -3.0869      2.00000
    227      -3.0479      2.00000
    228      -3.0414      2.00000
    229      -3.0308      2.00000
    230      -3.0090      2.00000
    231      -2.9823      2.00000
    232      -2.9720      2.00000
    233      -2.9544      2.00000
    234      -2.9500      2.00000
    235      -2.8929      2.00000
    236      -2.8838      2.00000
    237      -2.8517      2.00000
    238      -2.8340      2.00000
    239      -2.8239      2.00000
    240      -2.7960      2.00000
    241      -2.7790      2.00000
    242      -2.7617      2.00000
    243      -2.7455      2.00000
    244      -2.7237      2.00000
    245      -2.7034      2.00000
    246      -2.6905      2.00000
    247      -2.6749      2.00000
    248      -2.6590      2.00000
    249      -2.6421      2.00000
    250      -2.6272      2.00000
    251      -2.6156      2.00000
    252      -2.6031      2.00000
    253      -2.5803      2.00000
    254      -2.5705      2.00000
    255      -2.5595      2.00000
    256      -2.5384      2.00000
    257      -2.5239      2.00000
    258      -2.4971      2.00000
    259      -2.4793      2.00000
    260      -2.4704      2.00000
    261      -2.4383      2.00000
    262      -2.4263      2.00000
    263      -2.3896      2.00000
    264      -2.3808      2.00000
    265      -2.3769      2.00000
    266      -2.3473      2.00000
    267      -2.2956      2.00000
    268      -2.2738      2.00000
    269      -2.2477      2.00000
    270      -2.2080      2.00000
    271      -2.1863      2.00000
    272      -2.1556      2.00000
    273      -2.0600      2.00000
    274      -1.9438      2.00000
    275      -1.5572      2.00000
    276      -1.2317      2.00000
    277      -1.1979      2.00000
    278      -1.1118      2.00000
    279      -1.0951      2.00000
    280      -1.0616      2.00000
    281      -1.0174      2.00000
    282      -0.9846      2.00000
    283      -0.9435      2.00000
    284      -0.9264      2.00000
    285      -0.8903      2.00000
    286      -0.8492      2.00000
    287      -0.8325      2.00000
    288      -0.8261      2.00000
    289      -0.8011      2.00000
    290      -0.7736      2.00000
    291      -0.7609      2.00000
    292      -0.7464      2.00000
    293      -0.7150      2.00000
    294      -0.6999      2.00000
    295      -0.6943      2.00000
    296      -0.6768      2.00000
    297      -0.6724      2.00000
    298      -0.6655      2.00000
    299      -0.6255      2.00000
    300      -0.6198      2.00000
    301      -0.6164      2.00000
    302      -0.5886      2.00000
    303      -0.5733      2.00000
    304      -0.5589      2.00000
    305      -0.5357      2.00000
    306      -0.5133      2.00000
    307      -0.4988      2.00000
    308      -0.4925      2.00000
    309      -0.4757      2.00000
    310      -0.4645      2.00000
    311      -0.4485      2.00000
    312      -0.4233      2.00000
    313      -0.4114      2.00000
    314      -0.4012      2.00000
    315      -0.3862      2.00000
    316      -0.3657      2.00000
    317      -0.3584      2.00000
    318      -0.3354      2.00000
    319      -0.3196      2.00000
    320      -0.3102      2.00000
    321      -0.3008      2.00000
    322      -0.2717      2.00000
    323      -0.2575      2.00000
    324      -0.2434      2.00000
    325      -0.2206      2.00000
    326      -0.2032      2.00000
    327      -0.1919      2.00000
    328      -0.1713      2.00000
    329      -0.1528      2.00000
    330      -0.1363      2.00000
    331      -0.1189      2.00000
    332      -0.0961      2.00000
    333      -0.0814      2.00000
    334      -0.0547      2.00000
    335      -0.0429      2.00000
    336      -0.0355      2.00000
    337      -0.0314      2.00000
    338       0.0014      2.00000
    339       0.0068      2.00000
    340       0.0299      2.00000
    341       0.0602      2.00000
    342       0.0851      2.00000
    343       0.1036      2.00000
    344       0.1147      2.00000
    345       0.1361      2.00000
    346       0.1479      2.00000
    347       0.1601      2.00000
    348       0.1672      2.00000
    349       0.2015      2.00000
    350       0.2144      2.00000
    351       0.2400      2.00000
    352       0.2849      2.00000
    353       0.3165      2.00000
    354       0.3257      2.00000
    355       0.3508      2.00000
    356       0.3863      2.00000
    357       0.4015      2.00000
    358       0.4313      2.00000
    359       0.4485      2.00000
    360       0.4786      2.00000
    361       0.5573      2.00000
    362       0.5795      2.00000
    363       0.6378      2.00000
    364       0.6550      2.00000
    365       0.6699      2.00000
    366       0.6822      2.00000
    367       0.7103      2.00000
    368       0.7842      2.00000
    369       0.8086      2.00000
    370       0.8443      2.00000
    371       0.8886      2.00000
    372       0.9320      2.00000
    373       0.9565      2.00000
    374       0.9592      2.00000
    375       0.9950      2.00000
    376       0.9995      2.00000
    377       1.0259      2.00000
    378       1.0378      2.00000
    379       1.0499      2.00000
    380       1.0833      2.00000
    381       1.0948      2.00000
    382       1.1269      2.00000
    383       1.1324      2.00000
    384       1.1483      2.00000
    385       1.1639      2.00000
    386       1.1804      2.00000
    387       1.1813      2.00000
    388       1.1967      2.00000
    389       1.2321      2.00000
    390       1.2474      2.00000
    391       1.2532      2.00000
    392       1.2720      2.00000
    393       1.2853      2.00000
    394       1.3001      2.00000
    395       1.3090      2.00000
    396       1.3322      2.00000
    397       1.3439      2.00000
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    399       1.3672      2.00000
    400       1.3797      2.00000
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    402       1.3976      2.00000
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    405       1.4435      2.00000
    406       1.4591      2.00000
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    411       1.5264      2.00000
    412       1.5422      2.00000
    413       1.5698      2.00000
    414       1.5884      2.00000
    415       1.6077      2.00000
    416       1.6250      2.00000
    417       1.6304      2.00000
    418       1.6429      2.00000
    419       1.6603      2.00000
    420       1.6731      2.00000
    421       1.6886      2.00000
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    423       1.7463      2.00000
    424       1.7526      2.00000
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    428       1.9179      2.00000
    429       1.9918      2.00000
    430       2.9245      2.00000
    431       2.9785      2.00000
    432       3.1121      2.00000
    433       7.5343      0.00000
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    445       8.5427      0.00000
    446       8.5606      0.00000
    447       8.6078      0.00000
    448       8.6286      0.00000
    449       8.6733      0.00000
    450       8.6890      0.00000
    451       8.7262      0.00000
    452       8.7621      0.00000
    453       8.7680      0.00000
    454       8.7802      0.00000
    455       8.7973      0.00000
    456       8.8044      0.00000
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    458       8.8466      0.00000
    459       8.8740      0.00000
    460       8.8770      0.00000
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    480       9.2426      0.00000
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    512       9.7144      0.00000
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    519       9.8347      0.00000
    520       9.8384      0.00000
    521       9.8445      0.00000
    522       9.8627      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
 12.415 -15.125   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.125  18.446  -0.029   0.084   0.054   0.037  -0.106  -0.069
  0.023  -0.029  -8.618   0.026   0.020  10.380  -0.035  -0.027
 -0.066   0.084   0.026  -8.696  -0.053  -0.035  10.484   0.070
 -0.043   0.054   0.020  -0.053  -8.648  -0.027   0.070  10.420
 -0.029   0.037  10.380  -0.035  -0.027 -12.355   0.047   0.036
  0.083  -0.106  -0.035  10.484   0.070   0.047 -12.495  -0.094
  0.054  -0.069  -0.027   0.070  10.420   0.036  -0.094 -12.409
 total augmentation occupancy for first ion, spin component:           1
  2.918   0.521  -0.085   0.251   0.163  -0.037   0.110   0.072
  0.521   0.138  -0.081   0.235   0.152  -0.020   0.061   0.040
 -0.085  -0.081   2.210  -0.038  -0.043   0.263  -0.037  -0.030
  0.251   0.235  -0.038   2.379   0.111  -0.036   0.379   0.079
  0.163   0.152  -0.043   0.111   2.260  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -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    1.28: 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  -16778.51354-16778.49637-15968.33343    -0.00518    -0.00435    -0.00114
  Hartree  5648.70515  5648.71634  5989.11242    -0.00375    -0.00240     0.00081
  E(xc)   -4052.79926 -4052.79937 -4048.65121    -0.00014    -0.00000     0.00000
  Local   -2121.83891 -2121.87020 -3199.18732     0.00620     0.00655     0.00022
  n-local -2180.74439 -2180.74394 -2192.06155     0.00245    -0.00010    -0.00021
  augment  1163.42156  1163.42378  1162.81490     0.00003     0.00004     0.00003
  Kinetic 15128.95402 15128.95280 15060.28927    -0.00064     0.00037     0.00034
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.79364   -38.79524   -41.99519    -0.00102     0.00011     0.00005
  in kB     -37.93525   -37.93682   -41.06597    -0.00100     0.00011     0.00005
  external pressure =      -38.98 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
 -----------------------------------------------------------------------------------------------
   0.946E+02 0.503E+01 0.106E+03   -.112E+03 0.431E+01 -.133E+03   0.174E+02 -.934E+01 0.270E+02   -.104E-02 -.155E-03 -.183E-03
   0.946E+02 0.262E+01 0.991E+02   -.112E+03 0.692E+01 -.125E+03   0.174E+02 -.955E+01 0.260E+02   -.871E-03 -.108E-03 -.657E-04
   0.993E+02 0.956E+01 0.110E+03   -.118E+03 -.154E+01 -.138E+03   0.188E+02 -.801E+01 0.278E+02   -.140E-02 -.218E-03 -.918E-03
   -.883E+02 -.359E+01 -.105E+03   0.105E+03 -.633E+01 0.134E+03   -.170E+02 0.992E+01 -.282E+02   0.123E-02 0.215E-03 0.269E-03
   -.977E+02 -.493E+01 -.109E+03   0.116E+03 -.422E+01 0.135E+03   -.181E+02 0.916E+01 -.259E+02   0.122E-02 0.228E-03 0.475E-03
   -.894E+02 -.627E+00 -.974E+02   0.106E+03 -.993E+01 0.124E+03   -.163E+02 0.106E+02 -.271E+02   0.108E-02 0.153E-03 -.699E-04
   -.516E+02 0.794E+02 0.106E+03   0.523E+02 -.992E+02 -.133E+03   -.627E+00 0.198E+02 0.270E+02   0.656E-03 -.828E-03 -.184E-03
   -.496E+02 0.806E+02 0.991E+02   0.500E+02 -.101E+03 -.125E+03   -.457E+00 0.199E+02 0.260E+02   0.530E-03 -.705E-03 -.683E-04
   -.579E+02 0.812E+02 0.110E+03   0.604E+02 -.102E+03 -.138E+03   -.248E+01 0.203E+02 0.278E+02   0.887E-03 -.111E-02 -.920E-03
   0.473E+02 -.747E+02 -.105E+03   -.472E+02 0.944E+02 0.134E+03   -.847E-01 -.197E+02 -.282E+02   -.801E-03 0.960E-03 0.269E-03
   0.531E+02 -.822E+02 -.109E+03   -.542E+02 0.102E+03 0.135E+03   0.109E+01 -.202E+02 -.259E+02   -.805E-03 0.942E-03 0.473E-03
   0.453E+02 -.771E+02 -.974E+02   -.443E+02 0.966E+02 0.124E+03   -.981E+00 -.194E+02 -.271E+02   -.672E-03 0.862E-03 -.656E-04
   -.429E+02 -.844E+02 0.106E+03   0.597E+02 0.948E+02 -.133E+03   -.168E+02 -.104E+02 0.270E+02   0.390E-03 0.981E-03 -.187E-03
   -.450E+02 -.832E+02 0.991E+02   0.620E+02 0.936E+02 -.125E+03   -.170E+02 -.103E+02 0.260E+02   0.340E-03 0.810E-03 -.682E-04
   -.414E+02 -.908E+02 0.110E+03   0.577E+02 0.103E+03 -.138E+03   -.164E+02 -.123E+02 0.278E+02   0.510E-03 0.132E-02 -.918E-03
   0.411E+02 0.783E+02 -.105E+03   -.581E+02 -.880E+02 0.134E+03   0.171E+02 0.977E+01 -.282E+02   -.429E-03 -.117E-02 0.270E-03
   0.446E+02 0.871E+02 -.109E+03   -.615E+02 -.981E+02 0.135E+03   0.170E+02 0.111E+02 -.259E+02   -.413E-03 -.117E-02 0.473E-03
   0.442E+02 0.778E+02 -.974E+02   -.615E+02 -.866E+02 0.124E+03   0.173E+02 0.886E+01 -.271E+02   -.411E-03 -.101E-02 -.650E-04
   -.935E+02 -.306E+01 0.104E+03   0.110E+03 -.660E+01 -.130E+03   -.170E+02 0.966E+01 0.266E+02   0.111E-02 0.203E-03 -.120E-03
   -.728E+02 0.325E+01 0.910E+02   0.881E+02 -.140E+02 -.118E+03   -.153E+02 0.108E+02 0.274E+02   0.949E-03 0.188E-03 0.101E-02
   -.924E+02 -.786E+01 0.111E+03   0.110E+03 -.110E+01 -.139E+03   -.177E+02 0.897E+01 0.275E+02   0.116E-02 0.188E-03 -.978E-03
   0.896E+02 0.254E+01 -.101E+03   -.106E+03 0.775E+01 0.128E+03   0.167E+02 -.103E+02 -.276E+02   -.127E-02 -.247E-03 0.297E-03
   0.727E+02 0.125E+01 -.117E+03   -.888E+02 0.899E+01 0.146E+03   0.162E+02 -.102E+02 -.286E+02   -.107E-02 -.127E-03 0.974E-03
   0.826E+02 -.542E+01 -.946E+02   -.975E+02 0.168E+02 0.122E+03   0.149E+02 -.114E+02 -.271E+02   -.118E-02 -.260E-03 -.104E-02
   0.494E+02 -.794E+02 0.104E+03   -.495E+02 0.990E+02 -.130E+03   0.128E+00 -.195E+02 0.266E+02   -.730E-03 0.859E-03 -.119E-03
   0.336E+02 -.646E+02 0.910E+02   -.319E+02 0.833E+02 -.118E+03   -.169E+01 -.186E+02 0.274E+02   -.637E-03 0.733E-03 0.101E-02
   0.530E+02 -.761E+02 0.111E+03   -.541E+02 0.959E+02 -.139E+03   0.109E+01 -.198E+02 0.275E+02   -.745E-03 0.912E-03 -.974E-03
   -.470E+02 0.763E+02 -.101E+03   0.464E+02 -.959E+02 0.128E+03   0.572E+00 0.196E+02 -.276E+02   0.848E-03 -.977E-03 0.296E-03
   -.374E+02 0.623E+02 -.117E+03   0.366E+02 -.814E+02 0.146E+03   0.794E+00 0.191E+02 -.286E+02   0.647E-03 -.868E-03 0.977E-03
   -.366E+02 0.742E+02 -.946E+02   0.342E+02 -.928E+02 0.122E+03   0.245E+01 0.186E+02 -.271E+02   0.816E-03 -.895E-03 -.105E-02
   0.441E+02 0.825E+02 0.104E+03   -.610E+02 -.924E+02 -.130E+03   0.169E+02 0.988E+01 0.266E+02   -.379E-03 -.106E-02 -.118E-03
   0.392E+02 0.614E+02 0.910E+02   -.562E+02 -.692E+02 -.118E+03   0.170E+02 0.785E+01 0.274E+02   -.310E-03 -.916E-03 0.101E-02
   0.394E+02 0.839E+02 0.111E+03   -.560E+02 -.948E+02 -.139E+03   0.166E+02 0.109E+02 0.275E+02   -.417E-03 -.110E-02 -.976E-03
   -.426E+02 -.789E+02 -.101E+03   0.598E+02 0.881E+02 0.128E+03   -.172E+02 -.929E+01 -.276E+02   0.423E-03 0.122E-02 0.300E-03
   -.352E+02 -.636E+02 -.117E+03   0.522E+02 0.724E+02 0.146E+03   -.169E+02 -.887E+01 -.286E+02   0.426E-03 0.995E-03 0.978E-03
   -.460E+02 -.688E+02 -.946E+02   0.633E+02 0.760E+02 0.122E+03   -.173E+02 -.718E+01 -.271E+02   0.362E-03 0.115E-02 -.104E-02
   -.637E+02 -.269E+02 0.271E+01   0.894E+02 0.464E+02 -.260E+01   -.257E+02 -.196E+02 -.108E+00   -.144E-03 -.668E-03 0.982E-04
   -.638E+02 -.262E+02 -.424E+01   0.897E+02 0.456E+02 0.481E+01   -.259E+02 -.194E+02 -.565E+00   -.128E-03 -.710E-03 0.511E-03
   -.633E+02 -.229E+02 0.225E+01   0.889E+02 0.419E+02 -.180E+01   -.256E+02 -.190E+02 -.452E+00   -.144E-03 -.696E-03 -.898E-03
   0.631E+02 0.255E+02 0.257E+01   -.887E+02 -.449E+02 -.261E+01   0.256E+02 0.194E+02 0.434E-01   0.146E-03 0.687E-03 0.326E-04
   0.655E+02 0.207E+02 -.106E+02   -.916E+02 -.393E+02 0.987E+01   0.261E+02 0.186E+02 0.727E+00   0.129E-03 0.725E-03 0.678E-03
   0.637E+02 0.279E+02 0.749E+01   -.894E+02 -.476E+02 -.763E+01   0.257E+02 0.197E+02 0.143E+00   0.210E-03 0.722E-03 -.478E-03
   0.551E+02 -.417E+02 0.271E+01   -.849E+02 0.542E+02 -.260E+01   0.298E+02 -.124E+02 -.107E+00   0.646E-03 0.210E-03 0.991E-04
   0.546E+02 -.421E+02 -.424E+01   -.843E+02 0.548E+02 0.481E+01   0.297E+02 -.128E+02 -.566E+00   0.677E-03 0.243E-03 0.514E-03
   0.515E+02 -.434E+02 0.225E+01   -.807E+02 0.561E+02 -.179E+01   0.292E+02 -.127E+02 -.453E+00   0.672E-03 0.227E-03 -.897E-03
   -.536E+02 0.419E+02 0.257E+01   0.832E+02 -.543E+02 -.261E+01   -.296E+02 0.125E+02 0.435E-01   -.667E-03 -.216E-03 0.344E-04
   -.507E+02 0.464E+02 -.106E+02   0.798E+02 -.597E+02 0.987E+01   -.291E+02 0.134E+02 0.727E+00   -.692E-03 -.252E-03 0.677E-03
   -.560E+02 0.412E+02 0.749E+01   0.859E+02 -.536E+02 -.763E+01   -.299E+02 0.124E+02 0.143E+00   -.728E-03 -.178E-03 -.480E-03
   0.859E+01 0.686E+02 0.271E+01   -.446E+01 -.101E+03 -.261E+01   -.413E+01 0.320E+02 -.107E+00   -.504E-03 0.455E-03 0.988E-04
   0.915E+01 0.683E+02 -.424E+01   -.533E+01 -.100E+03 0.481E+01   -.381E+01 0.321E+02 -.565E+00   -.549E-03 0.469E-03 0.514E-03
   0.118E+02 0.663E+02 0.225E+01   -.820E+01 -.980E+02 -.180E+01   -.364E+01 0.317E+02 -.453E+00   -.527E-03 0.471E-03 -.898E-03
   -.948E+01 -.674E+02 0.257E+01   0.545E+01 0.993E+02 -.261E+01   0.403E+01 -.319E+02 0.435E-01   0.521E-03 -.469E-03 0.341E-04
   -.148E+02 -.671E+02 -.106E+02   0.118E+02 0.990E+02 0.987E+01   0.300E+01 -.319E+02 0.727E+00   0.562E-03 -.475E-03 0.679E-03
   -.767E+01 -.691E+02 0.749E+01   0.344E+01 0.101E+03 -.763E+01   0.422E+01 -.321E+02 0.143E+00   0.519E-03 -.544E-03 -.480E-03
   -.852E+02 0.103E+02 0.562E+01   0.113E+03 0.470E+01 -.615E+01   -.283E+02 -.150E+02 0.524E+00   -.171E-03 -.260E-03 0.228E-03
   -.873E+02 0.139E+02 0.154E+01   0.116E+03 0.819E+00 -.241E+01   -.287E+02 -.147E+02 0.865E+00   -.142E-03 -.295E-03 0.600E-03
   -.882E+02 0.102E+02 0.112E+02   0.117E+03 0.440E+01 -.134E+02   -.286E+02 -.146E+02 0.219E+01   -.122E-03 -.189E-03 -.670E-03
   0.852E+02 -.970E+01 0.249E+01   -.113E+03 -.528E+01 -.262E+01   0.283E+02 0.150E+02 0.127E+00   0.194E-03 0.274E-03 0.697E-04
   0.999E+02 -.240E+02 -.178E+02   -.130E+03 0.974E+01 0.194E+02   0.301E+02 0.143E+02 -.161E+01   0.450E-04 0.173E-03 0.450E-03
   0.849E+02 -.112E+02 0.764E+01   -.113E+03 -.378E+01 -.835E+01   0.282E+02 0.150E+02 0.703E+00   0.131E-03 0.215E-03 -.477E-03
   0.337E+02 -.790E+02 0.562E+01   -.608E+02 0.959E+02 -.615E+01   0.272E+02 -.170E+02 0.524E+00   0.309E-03 -.193E-04 0.227E-03
   0.316E+02 -.825E+02 0.154E+01   -.587E+02 0.100E+03 -.241E+01   0.271E+02 -.175E+02 0.865E+00   0.328E-03 0.215E-04 0.599E-03
   0.353E+02 -.815E+02 0.112E+02   -.623E+02 0.990E+02 -.134E+02   0.270E+02 -.175E+02 0.219E+01   0.225E-03 -.168E-04 -.671E-03
   -.342E+02 0.786E+02 0.249E+01   0.613E+02 -.956E+02 -.262E+01   -.271E+02 0.170E+02 0.127E+00   -.336E-03 0.323E-04 0.692E-04
   -.292E+02 0.985E+02 -.178E+02   0.565E+02 -.117E+03 0.194E+02   -.274E+02 0.189E+02 -.161E+01   -.170E-03 -.468E-04 0.452E-03
   -.328E+02 0.792E+02 0.764E+01   0.599E+02 -.961E+02 -.835E+01   -.271E+02 0.169E+02 0.703E+00   -.250E-03 0.442E-05 -.475E-03
   0.516E+02 0.686E+02 0.562E+01   -.527E+02 -.101E+03 -.615E+01   0.110E+01 0.320E+02 0.524E+00   -.138E-03 0.278E-03 0.228E-03
   0.556E+02 0.686E+02 0.154E+01   -.572E+02 -.101E+03 -.241E+01   0.160E+01 0.322E+02 0.865E+00   -.186E-03 0.267E-03 0.600E-03
   0.530E+02 0.713E+02 0.112E+02   -.546E+02 -.103E+03 -.134E+02   0.167E+01 0.321E+02 0.219E+01   -.100E-03 0.205E-03 -.671E-03
   -.510E+02 -.689E+02 0.249E+01   0.522E+02 0.101E+03 -.262E+01   -.116E+01 -.320E+02 0.128E+00   0.141E-03 -.308E-03 0.686E-04
   -.707E+02 -.745E+02 -.178E+02   0.734E+02 0.108E+03 0.194E+02   -.268E+01 -.332E+02 -.161E+01   0.127E-03 -.126E-03 0.451E-03
   -.522E+02 -.679E+02 0.764E+01   0.533E+02 0.999E+02 -.835E+01   -.112E+01 -.319E+02 0.703E+00   0.121E-03 -.216E-03 -.476E-03
   -.157E-03 -.439E-03 0.338E+02   0.145E-03 0.442E-03 -.666E+02   0.155E-04 -.667E-05 0.328E+02   -.198E-05 0.863E-06 0.113E-03
   -.323E-03 0.210E-04 0.541E+02   0.292E-03 -.129E-03 -.801E+02   0.320E-04 0.110E-03 0.260E+02   -.139E-05 0.806E-06 0.477E-03
   0.863E-05 0.117E-05 0.354E+02   -.305E-03 -.178E-03 -.681E+02   0.295E-03 0.183E-03 0.327E+02   -.312E-05 0.301E-06 -.105E-02
   0.182E-03 0.448E-03 0.363E+02   -.129E-03 -.370E-03 -.689E+02   -.556E-04 -.758E-04 0.326E+02   0.129E-05 0.585E-06 -.564E-05
   -.599E-03 0.688E-03 -.308E+02   0.648E-03 -.697E-03 0.310E+02   -.564E-04 0.105E-04 -.162E+00   0.103E-05 -.304E-05 0.190E-02
   0.337E-03 0.363E-03 0.277E+02   -.380E-03 -.292E-03 -.604E+02   0.397E-04 -.710E-04 0.327E+02   0.221E-06 -.739E-06 -.343E-03
   0.107E+03 0.500E+02 0.111E+02   -.105E+03 -.507E+02 -.109E+02   -.193E+01 0.678E+00 -.178E+00   -.961E-03 -.169E-02 0.277E-03
   0.101E+03 0.378E+02 0.191E+02   -.992E+02 -.389E+02 -.183E+02   -.172E+01 0.114E+01 -.823E+00   -.709E-03 -.131E-02 0.770E-03
   0.106E+03 0.496E+02 0.549E+01   -.104E+03 -.507E+02 -.599E+01   -.193E+01 0.104E+01 0.501E+00   -.990E-03 -.177E-02 -.175E-02
   -.106E+03 -.482E+02 0.167E+02   0.104E+03 0.489E+02 -.161E+02   0.193E+01 -.748E+00 -.645E+00   0.969E-03 0.159E-02 0.113E-03
   -.914E+02 -.110E+02 -.471E+02   0.909E+02 0.143E+02 0.464E+02   0.487E+00 -.331E+01 0.772E+00   0.112E-02 0.173E-02 0.162E-02
   -.106E+03 -.503E+02 0.811E+01   0.104E+03 0.509E+02 -.828E+01   0.196E+01 -.574E+00 0.169E+00   0.815E-03 0.167E-02 -.794E-03
   -.967E+02 0.674E+02 0.111E+02   0.963E+02 -.654E+02 -.109E+02   0.380E+00 -.201E+01 -.178E+00   0.194E-02 0.176E-04 0.279E-03
   -.832E+02 0.685E+02 0.191E+02   0.833E+02 -.665E+02 -.183E+02   -.122E+00 -.206E+01 -.824E+00   0.149E-02 0.464E-04 0.769E-03
   -.959E+02 0.669E+02 0.549E+01   0.959E+02 -.648E+02 -.599E+01   0.602E-01 -.219E+01 0.501E+00   0.202E-02 0.297E-04 -.175E-02
   0.947E+02 -.677E+02 0.167E+02   -.944E+02 0.656E+02 -.161E+02   -.319E+00 0.205E+01 -.645E+00   -.186E-02 0.397E-04 0.117E-03
   0.553E+02 -.737E+02 -.471E+02   -.579E+02 0.716E+02 0.464E+02   0.262E+01 0.208E+01 0.772E+00   -.205E-02 0.104E-03 0.162E-02
   0.964E+02 -.664E+02 0.811E+01   -.960E+02 0.644E+02 -.828E+01   -.481E+00 0.198E+01 0.169E+00   -.186E-02 -.138E-03 -.789E-03
   -.101E+02 -.117E+03 0.111E+02   0.852E+01 0.116E+03 -.109E+02   0.155E+01 0.134E+01 -.178E+00   -.988E-03 0.167E-02 0.278E-03
   -.178E+02 -.106E+03 0.191E+02   0.159E+02 0.105E+03 -.183E+02   0.185E+01 0.925E+00 -.823E+00   -.774E-03 0.127E-02 0.771E-03
   -.100E+02 -.117E+03 0.549E+01   0.814E+01 0.115E+03 -.599E+01   0.186E+01 0.115E+01 0.501E+00   -.103E-02 0.174E-02 -.175E-02
   0.113E+02 0.116E+03 0.167E+02   -.966E+01 -.115E+03 -.161E+02   -.161E+01 -.130E+01 -.645E+00   0.892E-03 -.164E-02 0.117E-03
   0.362E+02 0.847E+02 -.471E+02   -.331E+02 -.859E+02 0.464E+02   -.311E+01 0.123E+01 0.772E+00   0.931E-03 -.183E-02 0.162E-02
   0.929E+01 0.117E+03 0.811E+01   -.782E+01 -.115E+03 -.828E+01   -.148E+01 -.141E+01 0.169E+00   0.105E-02 -.154E-02 -.791E-03
   -.967E-03 0.120E-02 -.364E+02   0.920E-03 -.120E-02 0.375E+02   0.398E-04 -.748E-05 -.103E+01   0.339E-05 0.760E-06 0.120E-03
   0.404E-03 0.282E-02 -.760E+02   -.400E-03 -.277E-02 0.751E+02   -.183E-04 -.601E-04 0.927E+00   0.171E-05 0.314E-05 -.520E-03
   0.649E-03 0.103E-03 -.482E+02   -.634E-03 -.124E-03 0.482E+02   -.117E-04 0.225E-04 -.484E-01   -.348E-06 0.154E-05 -.400E-03
   -.142E-02 -.214E-02 0.648E+02   0.141E-02 0.213E-02 -.642E+02   0.235E-04 0.140E-04 -.626E+00   -.328E-05 -.556E-05 0.400E-03
   -.179E-02 -.940E-03 0.256E+02   0.179E-02 0.948E-03 -.266E+02   0.120E-04 0.441E-05 0.961E+00   0.946E-06 -.557E-05 -.426E-04
   -.137E-03 -.129E-02 0.547E+02   0.140E-03 0.127E-02 -.551E+02   -.142E-07 0.262E-04 0.448E+00   -.290E-06 -.341E-06 0.376E-04
   -.462E-03 -.190E-02 -.419E+02   0.462E-03 0.188E-02 0.424E+02   -.190E-05 0.195E-04 -.453E+00   0.447E-06 -.927E-06 -.467E-04
   -.193E-02 -.703E-03 -.589E+02   0.191E-02 0.712E-03 0.598E+02   0.270E-04 -.101E-04 -.856E+00   -.212E-05 -.489E-05 0.132E-02
   0.134E-02 0.249E-02 -.456E+02   -.129E-02 -.240E-02 0.455E+02   -.552E-04 -.888E-04 0.118E+00   -.968E-06 -.319E-05 -.196E-02
   0.126E-04 0.169E-02 0.598E+02   -.230E-04 -.169E-02 -.596E+02   0.677E-05 -.108E-04 -.129E+00   0.127E-05 0.415E-05 0.263E-03
   -.337E-02 -.222E-02 0.446E+02   0.327E-02 0.217E-02 -.446E+02   0.107E-03 0.644E-04 0.236E-01   -.245E-05 0.274E-05 0.194E-02
   0.280E-03 0.241E-02 0.528E+02   -.292E-03 -.237E-02 -.534E+02   0.384E-05 -.478E-04 0.610E+00   0.483E-05 0.374E-05 -.129E-02
   0.100E+02 0.406E+02 0.388E+01   -.111E+02 -.399E+02 -.367E+01   0.111E+01 -.685E+00 -.206E+00   -.110E-02 0.230E-03 0.137E-03
   0.790E+01 0.415E+02 -.137E+01   -.889E+01 -.408E+02 0.194E+01   0.988E+00 -.678E+00 -.562E+00   -.108E-02 0.307E-03 0.440E-03
   0.816E+01 0.381E+02 0.535E+01   -.941E+01 -.372E+02 -.562E+01   0.125E+01 -.843E+00 0.274E+00   -.111E-02 0.211E-03 -.100E-02
   -.960E+01 -.399E+02 0.241E+01   0.107E+02 0.392E+02 -.193E+01   -.115E+01 0.746E+00 -.481E+00   0.120E-02 -.241E-03 0.131E-03
   -.552E+01 -.432E+02 -.109E+02   0.597E+01 0.424E+02 0.108E+02   -.449E+00 0.746E+00 0.117E+00   0.969E-03 -.272E-03 0.799E-03
   -.101E+02 -.408E+02 0.622E+01   0.112E+02 0.402E+02 -.626E+01   -.112E+01 0.608E+00 0.406E-01   0.106E-02 -.353E-03 -.455E-03
   -.401E+02 -.116E+02 0.388E+01   0.401E+02 0.103E+02 -.367E+01   0.398E-01 0.130E+01 -.206E+00   0.348E-03 -.108E-02 0.136E-03
   -.399E+02 -.139E+02 -.137E+01   0.398E+02 0.127E+02 0.194E+01   0.933E-01 0.120E+01 -.562E+00   0.280E-03 -.110E-02 0.439E-03
   -.370E+02 -.120E+02 0.535E+01   0.369E+02 0.105E+02 -.562E+01   0.104E+00 0.151E+01 0.274E+00   0.372E-03 -.108E-02 -.101E-02
   0.394E+02 0.116E+02 0.241E+01   -.393E+02 -.103E+02 -.193E+01   -.690E-01 -.137E+01 -.481E+00   -.390E-03 0.116E-02 0.133E-03
   0.402E+02 0.168E+02 -.109E+02   -.397E+02 -.161E+02 0.108E+02   -.421E+00 -.762E+00 0.117E+00   -.246E-03 0.978E-03 0.795E-03
   0.404E+02 0.116E+02 0.622E+01   -.404E+02 -.103E+02 -.626E+01   0.320E-01 -.127E+01 0.405E-01   -.225E-03 0.110E-02 -.446E-03
   0.301E+02 -.290E+02 0.388E+01   -.290E+02 0.296E+02 -.367E+01   -.115E+01 -.616E+00 -.206E+00   0.756E-03 0.842E-03 0.139E-03
   0.320E+02 -.276E+02 -.137E+01   -.309E+02 0.281E+02 0.194E+01   -.108E+01 -.517E+00 -.562E+00   0.805E-03 0.785E-03 0.442E-03
   0.289E+02 -.261E+02 0.535E+01   -.275E+02 0.268E+02 -.562E+01   -.136E+01 -.662E+00 0.274E+00   0.740E-03 0.864E-03 -.101E-02
   -.298E+02 0.283E+02 0.241E+01   0.286E+02 -.289E+02 -.193E+01   0.122E+01 0.626E+00 -.481E+00   -.807E-03 -.918E-03 0.132E-03
   -.346E+02 0.264E+02 -.109E+02   0.338E+02 -.264E+02 0.108E+02   0.870E+00 0.161E-01 0.117E+00   -.718E-03 -.704E-03 0.798E-03
   -.302E+02 0.291E+02 0.622E+01   0.292E+02 -.298E+02 -.626E+01   0.109E+01 0.663E+00 0.406E-01   -.835E-03 -.742E-03 -.448E-03
   0.524E-04 0.196E-03 -.749E+02   -.632E-04 -.215E-03 0.827E+02   0.108E-04 0.207E-04 -.783E+01   0.107E-06 0.210E-06 0.490E-04
   -.525E-03 -.234E-03 -.712E+02   0.589E-03 0.262E-03 0.791E+02   -.655E-04 -.319E-04 -.791E+01   -.427E-06 -.117E-06 -.143E-03
   -.508E-04 0.137E-03 -.745E+02   0.582E-04 -.159E-03 0.824E+02   -.938E-05 0.208E-04 -.788E+01   0.798E-07 -.275E-08 0.665E-04
   0.268E-05 -.790E-05 -.747E+02   -.336E-05 0.122E-04 0.826E+02   -.408E-06 -.257E-05 -.787E+01   -.232E-06 0.951E-08 0.656E-05
   -.102E-03 -.121E-03 -.551E+02   0.101E-03 0.138E-03 0.617E+02   -.856E-06 -.191E-04 -.659E+01   -.712E-07 -.928E-07 0.201E-03
 -----------------------------------------------------------------------------------------------
   0.468E-03 -.472E-03 -.117E+03   0.209E-12 -.162E-12 0.142E-13   -.479E-03 0.511E-03 0.117E+03   0.640E-05 -.958E-05 0.138E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84121      0.68250      0.42060         0.001486     -0.004377      0.002647
      2.84883      0.68348      7.32329        -0.001967     -0.004780      0.004158
      2.76708      0.63944     14.28336         0.000140     -0.000817      0.005815
      1.90287      7.56789      6.37274        -0.007563     -0.001017      0.001450
      1.90592      7.60907     13.25438         0.004607      0.002241     -0.005617
      1.87602      7.54836     20.21024        -0.004077      0.002049      0.000179
      7.54050      2.11930      0.42060         0.003057      0.003461      0.002660
      7.53585      2.12540      7.32329         0.005134      0.000650      0.004109
      7.61485      2.07664     14.28337         0.000683      0.000466      0.005785
     -2.72934      6.13640      6.37275         0.004651     -0.006048      0.001451
     -2.76653      6.11847     13.25437        -0.004242      0.002854     -0.005604
     -2.69901      6.12292     20.21023         0.000270     -0.004534      0.000194
      3.94654      5.47062      0.42060        -0.004533      0.000898      0.002653
      3.94358      5.46353      7.32329        -0.003153      0.004095      0.004157
      3.94632      5.55633     14.28336        -0.000794      0.000287      0.005808
      0.82647      2.84052      6.37275         0.002912      0.007054      0.001431
      0.86059      2.81727     13.25436        -0.000312     -0.005081     -0.005629
      0.82298      2.87355     20.21024         0.003828      0.002499      0.000172
      1.92529      7.57800      3.86917        -0.003594      0.002202      0.002557
      1.76670      7.53622     10.74463        -0.007725      0.000768     -0.003330
      1.94444      7.59965     17.70782        -0.004308      0.002205      0.001238
      2.88935      0.71571      2.92275         0.009083      0.002154      0.001187
      2.92160      0.72339      9.82731         0.008776     -0.001445      0.002668
      2.96129      0.75762     16.77617         0.011097      0.000467      0.003071
     -2.74931      6.15076      3.86918        -0.000119     -0.004225      0.002554
     -2.63381      6.03430     10.74461         0.003132     -0.007039     -0.003322
     -2.77762      6.15652     17.70781         0.000236     -0.004822      0.001259
      7.48766      2.14438      2.92275        -0.006387      0.006803      0.001202
      7.46489      2.16848      9.82731        -0.003145      0.008327      0.002687
      7.41537      2.18576     16.77617        -0.005907      0.009280      0.003194
      0.82402      2.81605      3.86918         0.003760      0.002056      0.002607
      0.86712      2.97431     10.74461         0.004520      0.006236     -0.003322
      0.83318      2.78865     17.70782         0.004057      0.002625      0.001234
      3.95124      5.41231      2.92275        -0.002693     -0.008946      0.001195
      3.94175      5.38053      9.82731        -0.005638     -0.006870      0.002670
      3.95155      5.32902     16.77617        -0.005202     -0.009816      0.003070
     -0.85149      4.03296      1.67034         0.000474      0.003217      0.001495
     -0.85645      4.03842      8.56653        -0.002546      0.005289      0.000890
     -0.83658      4.01931     15.52207         0.001277      0.002053      0.000702
      5.62408      4.24425      5.11007        -0.000421     -0.002858      0.000531
      5.64853      4.20398     12.01217         0.001379     -0.002837     -0.000200
      5.62935      4.23787     18.96001        -0.000787     -0.003401     -0.000366
      1.70918      5.51851      1.67033        -0.003030     -0.001191      0.001500
      1.70693      5.51150      8.56655        -0.003289     -0.004851      0.000872
      1.71355      5.53828     15.52207        -0.002393     -0.000009      0.000693
      3.06449      2.74847      5.11006         0.002683      0.001064      0.000531
      3.08713      2.78978     12.01217         0.001770      0.002628     -0.000216
      3.06738      2.75623     18.96001         0.003333      0.001012     -0.000364
     -0.85768      6.99335      1.67033         0.002533     -0.002023      0.001507
     -0.85048      6.99491      8.56655         0.005837     -0.000427      0.000873
     -0.87696      6.98726     15.52206         0.001177     -0.002087      0.000691
      5.63966      1.27969      5.11006        -0.002250      0.001791      0.000542
      5.59255      1.27865     12.01218        -0.003134      0.000194     -0.000207
      5.63150      1.27831     18.96001        -0.002533      0.002370     -0.000354
      5.02014      1.03455      1.63783         0.005450     -0.001192     -0.004908
      5.03653      1.03495      8.51445         0.004152      0.000982     -0.005581
      5.02136      1.01949     15.39123         0.005853     -0.002684     -0.004880
     -0.24146      7.23950      5.10258        -0.006063      0.001944     -0.002233
     -0.30764      7.24024     12.10943        -0.003686      0.001194      0.005259
     -0.24367      7.23598     18.91582        -0.004269      0.001071      0.000835
      6.14614      3.83028      1.63783        -0.001687      0.005313     -0.004908
      6.13760      3.84428      8.51444        -0.002934      0.003121     -0.005574
      6.15858      3.83889     15.39122        -0.000417      0.006287     -0.004847
     -1.37278      4.44355      5.10259         0.001340     -0.006226     -0.002239
     -1.34034      4.38586     12.10945         0.000817     -0.003813      0.005257
     -1.36863      4.44340     18.91583         0.001187     -0.004217      0.000825
      3.16197      3.40757      1.63783        -0.003811     -0.004115     -0.004917
      3.15410      3.39317      8.51444        -0.001218     -0.004091     -0.005583
      3.14828      3.41404     15.39121        -0.005235     -0.003639     -0.004850
      1.61424      4.86177      5.10258         0.004717      0.004293     -0.002228
      1.64797      4.91871     12.10945         0.002878      0.002612      0.005257
      1.61229      4.86544     18.91582         0.003068      0.003156      0.000827
     -4.77608      8.27241      1.89273         0.000002     -0.000002      0.003657
      4.77608      8.27240      8.85977         0.000000      0.000003      0.003463
      4.77607      8.27240     15.88882        -0.000005      0.000007     -0.000042
      4.77608      8.27241      5.34180        -0.000001      0.000003     -0.001283
     -4.77608      8.27241     11.68903        -0.000006     -0.000002     -0.019493
      0.00000      0.00000     19.18886        -0.000003     -0.000000     -0.003859
      1.19803      2.07687      1.65919        -0.002208      0.000334      0.000488
      1.18464      2.03964      8.61848        -0.003559     -0.001112      0.000779
      1.17528      2.04374     15.43964        -0.002135      0.000392     -0.002165
      3.57689      6.19754      5.13431         0.001839     -0.000437     -0.001114
      3.65006      6.37974     11.99200         0.003516     -0.001263     -0.001190
      3.57960      6.19176     18.91770         0.001271     -0.000341     -0.000326
      2.37845      8.27149      1.65919         0.000818     -0.002071      0.000493
      7.19345      0.00610      8.61848         0.002756     -0.002522      0.000772
      2.41850      8.26837     15.43965         0.000736     -0.002073     -0.002168
     -2.37959      8.27132      5.13431        -0.000545      0.001810     -0.001113
     -2.57397      8.24359     11.99199        -0.000675      0.003661     -0.001194
      2.40013      0.00415     18.91770        -0.000340      0.001264     -0.000323
     -3.57647      6.19646      1.65919         0.001391      0.001744      0.000494
      5.95014      6.22665      8.61848         0.000818      0.003652      0.000780
     -3.59379      6.23271     15.43964         0.001418      0.001651     -0.002168
     -1.19730      2.07596      5.13431        -0.001303     -0.001376     -0.001111
     -1.07610      1.92148     11.99199        -0.002833     -0.002413     -0.001191
      8.34850      2.07650     18.91770        -0.000923     -0.000923     -0.000307
      0.00000      5.51495      6.88655        -0.000004     -0.000007      0.000875
      0.00000      5.51495     13.76885        -0.000012     -0.000003      0.000554
      0.00000      5.51494     20.66813         0.000002      0.000003      0.002101
      4.77607      2.75746      6.83919         0.000006      0.000003     -0.000800
      4.77607      2.75748     13.67996         0.000014      0.000007     -0.000140
      4.77608      2.75747     20.64244         0.000002      0.000009      0.000022
      4.77608      2.75747      3.40158        -0.000001     -0.000001     -0.000179
      4.77607      2.75747     10.29889         0.000003     -0.000005     -0.001525
      4.77608      2.75749     17.17066        -0.000003     -0.000002      0.001820
     -0.00000      5.51494      3.39053        -0.000002     -0.000005      0.001514
     -0.00001      5.51493     10.33204         0.000004      0.000016     -0.001648
     -0.00000      5.51494     17.18544        -0.000003     -0.000004      0.002870
      3.66819      0.25036      1.66379         0.005137     -0.001394     -0.000194
      3.68539      0.25239      8.56503         0.003828     -0.001452      0.000395
      3.66489      0.24848     15.48343         0.003810     -0.001829      0.002446
      1.11193      8.02182      5.12080        -0.004755      0.000832     -0.000281
      1.03915      8.01937     12.03013        -0.001846      0.000037     -0.001495
      1.10753      8.02225     18.94484        -0.004205      0.000793      0.000382
      7.50125      3.05156      1.66379        -0.001360      0.005157     -0.000192
      7.49089      3.06544      8.56502        -0.000677      0.004064      0.000408
      7.50453      3.04965     15.48344        -0.000644      0.004530      0.002290
     -2.72698      5.22446      5.12081         0.001653     -0.004552     -0.000293
     -2.68847      5.16266     12.03012         0.000863     -0.001616     -0.001475
     -2.72516      5.22044     18.94484         0.001436     -0.004074      0.000365
      3.15881      4.97049      1.66379        -0.003782     -0.003761     -0.000192
      3.15195      4.95458      8.56503        -0.003174     -0.002589      0.000393
      3.15882      4.97429     15.48343        -0.003471     -0.002455      0.002444
      1.61506      3.29854      5.12081         0.003104      0.003701     -0.000328
      1.64931      3.36279     12.03012         0.000966      0.001569     -0.001485
      1.61762      3.30214     18.94484         0.002795      0.003258      0.000403
      4.77608      8.27240      6.32201         0.000000      0.000002     -0.004391
      4.77608      8.27241     16.86591        -0.000001     -0.000005     -0.004213
     -4.77608      8.27241     20.16701        -0.000002     -0.000001     -0.008971
     -4.77608      8.27241      2.87145        -0.000001      0.000001      0.002442
     -4.77607      8.27240      9.88061        -0.000002     -0.000003      0.011329
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004      0.000029     -0.004495


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.00387679 eV

  energy  without entropy=     -926.00387679  energy(sigma->0) =     -926.00387679
 
 d Force = 0.4241373E-03[ 0.358E-03, 0.490E-03]  d Energy = 0.4225400E-03 0.160E-05
 d Force = 0.6105054E+00[ 0.609E+00, 0.612E+00]  d Ewald  = 0.6105023E+00 0.303E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.79364     -0.00102      0.00005
     -0.00102    -38.79524      0.00011
      0.00005      0.00011    -41.99519
  FORCES: max atom, RMS     0.019493    0.005737
  FORCE total and by dimension    0.065657    0.019493
  Stress total and by dimension   69.091336   41.995191
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.832E-04   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.7835
 eigenvalue spectrum of G is  6.0828  6.0828  1.9280  1.0404


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


    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   :      61193.03 KBytes
  max/ min on nodes  :       5728.78       4774.42

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.92: real time   10.98


----------------------------------------- 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  :  4590
 total energy-change (2. order) :-0.3473226E-04  (-0.1355007E-01)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8037922 magnetization 

 Broyden mixing:
  rms(total) = 0.63369E-02    rms(broyden)= 0.62924E-02
  rms(prec ) = 0.64910E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49525.08593092
  -Hartree energ DENC   =    -17286.35640523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53496849
  PAW double counting   =    101814.57955722  -101809.93641568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.96906345
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00391149 eV

  energy without entropy =     -926.00391149  energy(sigma->0) =     -926.00391149


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




----------------------------------------- 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    0.70: real time    0.70
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3013344E-03  (-0.3376669E-03)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8038333 magnetization 

 Broyden mixing:
  rms(total) = 0.30444E-02    rms(broyden)= 0.30321E-02
  rms(prec ) = 0.32326E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8681
  0.8681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49525.08593092
  -Hartree energ DENC   =    -17286.36101202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53525118
  PAW double counting   =    101814.58558768  -101809.94259772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.96488911
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00421283 eV

  energy without entropy =     -926.00421283  energy(sigma->0) =     -926.00421283


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




----------------------------------------- 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    0.94: real time    0.94
    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    1.48: real time    1.49

 eigenvalue-minimisations  :  5268
 total energy-change (2. order) : 0.2811936E-04  (-0.1143065E-04)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8039045 magnetization 

 Broyden mixing:
  rms(total) = 0.20705E-02    rms(broyden)= 0.20692E-02
  rms(prec ) = 0.22195E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6431
  1.0446  2.2417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49525.08593092
  -Hartree energ DENC   =    -17286.36237027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53502013
  PAW double counting   =    101814.45094679  -101809.80874464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.96248388
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00418471 eV

  energy without entropy =     -926.00418471  energy(sigma->0) =     -926.00418471


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




----------------------------------------- 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    0.81: 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  :  4308
 total energy-change (2. order) : 0.6650720E-05  (-0.1113972E-04)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8040745 magnetization 

 Broyden mixing:
  rms(total) = 0.99296E-03    rms(broyden)= 0.99201E-03
  rms(prec ) = 0.10575E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2469
  2.1484  0.9689  0.6235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49525.08593092
  -Hartree energ DENC   =    -17286.37229459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53455228
  PAW double counting   =    101814.15437371  -101809.51429620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.94996041
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00417806 eV

  energy without entropy =     -926.00417806  energy(sigma->0) =     -926.00417806


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




----------------------------------------- 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    0.83: 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    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.38

 eigenvalue-minimisations  :  4526
 total energy-change (2. order) : 0.3231704E-05  (-0.5695247E-06)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8040834 magnetization 

 Broyden mixing:
  rms(total) = 0.60124E-03    rms(broyden)= 0.60119E-03
  rms(prec ) = 0.63988E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3700
  2.0963  1.2089  1.2089  0.9660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49525.08593092
  -Hartree energ DENC   =    -17286.37459225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53468385
  PAW double counting   =    101814.20874966  -101809.56862449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.94783875
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00417483 eV

  energy without entropy =     -926.00417483  energy(sigma->0) =     -926.00417483


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




----------------------------------------- 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
    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  :  4294
 total energy-change (2. order) : 0.1459848E-06  (-0.1130151E-05)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8039797 magnetization 

 Broyden mixing:
  rms(total) = 0.26866E-03    rms(broyden)= 0.26811E-03
  rms(prec ) = 0.29234E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3133
  2.3474  1.0153  1.0153  1.0943  1.0943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49525.08593092
  -Hartree energ DENC   =    -17286.37960747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53494270
  PAW double counting   =    101814.30254181  -101809.66247656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.94302231
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00417468 eV

  energy without entropy =     -926.00417468  energy(sigma->0) =     -926.00417468


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.47: real time    0.47
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.97

 eigenvalue-minimisations  :  2501
 total energy-change (2. order) : 0.2888264E-06  (-0.1217874E-06)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8039797 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49525.08593092
  -Hartree energ DENC   =    -17286.37937036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53477497
  PAW double counting   =    101814.26670784  -101809.62667308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.94306092
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00417439 eV

  energy without entropy =     -926.00417439  energy(sigma->0) =     -926.00417439


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




 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 -71.7553       2 -71.4445       3 -71.4327       4 -71.5621       5 -71.2759
       6 -71.6919       7 -71.7553       8 -71.4445       9 -71.4327      10 -71.5621
      11 -71.2759      12 -71.6919      13 -71.7553      14 -71.4445      15 -71.4327
      16 -71.5621      17 -71.2759      18 -71.6919      19 -71.6746      20 -71.2517
      21 -71.6688      22 -71.7177      23 -71.3206      24 -71.5247      25 -71.6746
      26 -71.2517      27 -71.6689      28 -71.7177      29 -71.3206      30 -71.5247
      31 -71.6746      32 -71.2517      33 -71.6688      34 -71.7177      35 -71.3206
      36 -71.5247      37 -71.9687      38 -71.6029      39 -71.7521      40 -71.8669
      41 -71.4710      42 -71.9027      43 -71.9686      44 -71.6029      45 -71.7521
      46 -71.8669      47 -71.4710      48 -71.9027      49 -71.9687      50 -71.6029
      51 -71.7521      52 -71.8669      53 -71.4710      54 -71.9027      55 -71.9602
      56 -71.5874      57 -71.7127      58 -71.8516      59 -71.3768      60 -71.9067
      61 -71.9602      62 -71.5874      63 -71.7128      64 -71.8516      65 -71.3768
      66 -71.9067      67 -71.9602      68 -71.5874      69 -71.7127      70 -71.8516
      71 -71.3768      72 -71.9068      73 -71.4594      74 -70.4639      75 -71.1299
      76 -71.3239      77 -68.7257      78 -71.4264      79 -44.8819      80 -44.4852
      81 -44.6616      82 -44.7571      83 -43.9554      84 -44.8463      85 -44.8819
      86 -44.4852      87 -44.6615      88 -44.7571      89 -43.9554      90 -44.8463
      91 -44.8819      92 -44.4852      93 -44.6616      94 -44.7571      95 -43.9554
      96 -44.8463      97 -44.9227      98 -44.7277      99 -45.1450     100 -44.8321
     101 -44.7157     102 -45.0661     103 -45.1221     104 -44.6895     105 -45.0978
     106 -45.0713     107 -44.7010     108 -44.9451     109 -86.8068     110 -86.4449
     111 -86.5646     112 -86.6960     113 -86.3017     114 -86.7488     115 -86.8068
     116 -86.4449     117 -86.5646     118 -86.6960     119 -86.3017     120 -86.7488
     121 -86.8068     122 -86.4449     123 -86.5646     124 -86.6960     125 -86.3017
     126 -86.7488     127 -36.0030     128 -35.8371     129 -36.1552     130 -36.1771
     131 -34.0837
 
 
 
 E-fermi :   3.3656     XC(G=0): -10.0095     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2596      2.00000
      2     -36.2380      2.00000
      3     -36.2050      2.00000
      4     -36.1903      2.00000
      5     -36.1852      2.00000
      6     -36.0702      2.00000
      7     -36.0390      2.00000
      8     -36.0098      2.00000
      9     -36.0071      2.00000
     10     -36.0071      2.00000
     11     -35.9728      2.00000
     12     -35.9703      2.00000
     13     -35.9702      2.00000
     14     -35.9567      2.00000
     15     -35.8860      2.00000
     16     -35.8834      2.00000
     17     -35.8834      2.00000
     18     -35.8509      2.00000
     19     -35.8443      2.00000
     20     -35.8102      2.00000
     21     -35.8035      2.00000
     22     -35.7854      2.00000
     23     -35.7823      2.00000
     24     -35.7823      2.00000
     25     -35.6114      2.00000
     26     -35.6082      2.00000
     27     -35.6081      2.00000
     28     -35.0978      2.00000
     29     -35.0901      2.00000
     30     -35.0901      2.00000
     31     -18.5271      2.00000
     32     -18.4804      2.00000
     33     -18.4804      2.00000
     34     -18.4451      2.00000
     35     -18.3889      2.00000
     36     -18.3889      2.00000
     37     -18.3812      2.00000
     38     -18.3121      2.00000
     39     -18.3121      2.00000
     40     -18.2495      2.00000
     41     -18.1951      2.00000
     42     -18.1951      2.00000
     43     -18.1641      2.00000
     44     -18.0952      2.00000
     45     -18.0952      2.00000
     46     -18.0163      2.00000
     47     -17.9205      2.00000
     48     -17.9205      2.00000
     49     -17.7199      2.00000
     50     -17.5518      2.00000
     51     -17.4925      2.00000
     52     -17.4495      2.00000
     53     -17.4495      2.00000
     54     -17.4383      2.00000
     55     -17.4256      2.00000
     56     -17.3920      2.00000
     57     -17.3920      2.00000
     58     -17.3544      2.00000
     59     -17.3426      2.00000
     60     -17.3426      2.00000
     61     -17.3032      2.00000
     62     -17.3032      2.00000
     63     -17.3031      2.00000
     64     -17.2809      2.00000
     65     -17.2652      2.00000
     66     -17.2652      2.00000
     67     -17.2425      2.00000
     68     -17.2329      2.00000
     69     -17.2298      2.00000
     70     -17.2298      2.00000
     71     -17.2011      2.00000
     72     -17.2011      2.00000
     73     -17.1914      2.00000
     74     -17.1496      2.00000
     75     -17.1496      2.00000
     76     -17.1493      2.00000
     77     -17.1379      2.00000
     78     -17.1372      2.00000
     79     -17.1372      2.00000
     80     -17.1089      2.00000
     81     -17.1089      2.00000
     82     -17.1027      2.00000
     83     -17.0944      2.00000
     84     -17.0944      2.00000
     85     -17.0812      2.00000
     86     -17.0743      2.00000
     87     -17.0743      2.00000
     88     -17.0533      2.00000
     89     -17.0533      2.00000
     90     -17.0499      2.00000
     91     -17.0215      2.00000
     92     -17.0215      2.00000
     93     -16.9975      2.00000
     94     -16.9975      2.00000
     95     -16.9971      2.00000
     96     -16.9711      2.00000
     97     -16.9711      2.00000
     98     -16.9688      2.00000
     99     -16.9567      2.00000
    100     -16.9567      2.00000
    101     -16.9444      2.00000
    102     -16.9312      2.00000
    103     -16.9312      2.00000
    104     -16.9199      2.00000
    105     -16.8846      2.00000
    106     -16.8846      2.00000
    107     -16.8714      2.00000
    108     -16.8714      2.00000
    109     -16.8669      2.00000
    110     -16.8536      2.00000
    111     -16.8430      2.00000
    112     -16.8430      2.00000
    113     -16.8207      2.00000
    114     -16.8130      2.00000
    115     -16.8116      2.00000
    116     -16.8116      2.00000
    117     -16.7941      2.00000
    118     -16.7941      2.00000
    119     -16.7484      2.00000
    120     -16.7355      2.00000
    121     -16.7355      2.00000
    122     -16.7128      2.00000
    123     -16.7128      2.00000
    124     -16.6483      2.00000
    125     -16.6432      2.00000
    126     -16.6432      2.00000
    127     -16.6131      2.00000
    128     -16.5419      2.00000
    129     -16.5419      2.00000
    130     -16.3841      2.00000
    131     -16.2748      2.00000
    132     -16.2748      2.00000
    133     -16.2630      2.00000
    134     -16.2614      2.00000
    135     -16.2614      2.00000
    136     -16.2202      2.00000
    137     -16.0785      2.00000
    138     -16.0785      2.00000
    139     -15.7393      2.00000
    140     -15.6310      2.00000
    141     -15.6310      2.00000
    142     -15.5480      2.00000
    143     -15.5480      2.00000
    144     -15.5407      2.00000
    145     -15.5070      2.00000
    146     -15.5070      2.00000
    147     -15.5027      2.00000
    148     -15.4479      2.00000
    149     -15.4350      2.00000
    150     -15.4350      2.00000
    151     -15.4182      2.00000
    152     -15.4182      2.00000
    153     -15.4102      2.00000
    154     -15.3759      2.00000
    155     -15.3759      2.00000
    156     -15.3731      2.00000
    157     -15.3503      2.00000
    158     -15.3355      2.00000
    159     -15.3355      2.00000
    160     -15.3140      2.00000
    161     -15.3140      2.00000
    162     -15.3125      2.00000
    163     -15.2751      2.00000
    164     -15.2750      2.00000
    165     -15.2750      2.00000
    166     -15.2359      2.00000
    167     -15.2342      2.00000
    168     -15.2342      2.00000
    169     -15.1975      2.00000
    170     -15.1975      2.00000
    171     -15.1858      2.00000
    172     -15.1760      2.00000
    173     -15.1760      2.00000
    174     -15.1722      2.00000
    175     -15.1000      2.00000
    176     -15.0947      2.00000
    177     -15.0947      2.00000
    178     -15.0647      2.00000
    179     -15.0647      2.00000
    180     -15.0487      2.00000
    181     -15.0360      2.00000
    182     -15.0168      2.00000
    183     -15.0168      2.00000
    184     -15.0089      2.00000
    185     -14.9770      2.00000
    186     -14.9638      2.00000
    187     -14.9638      2.00000
    188     -14.9491      2.00000
    189     -14.8856      2.00000
    190     -14.8602      2.00000
    191     -14.8602      2.00000
    192     -14.8487      2.00000
    193     -14.8271      2.00000
    194     -14.8271      2.00000
    195     -14.8196      2.00000
    196     -14.7031      2.00000
    197     -13.9021      2.00000
    198     -10.8902      2.00000
    199      -5.4791      2.00000
    200      -5.2819      2.00000
    201      -5.1713      2.00000
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    426       1.8691      2.00000
    427       1.8868      2.00000
    428       1.9182      2.00000
    429       1.9913      2.00000
    430       2.9207      2.00000
    431       2.9748      2.00000
    432       3.1081      2.00000
    433       7.5328      0.00000
    434       8.0176      0.00000
    435       8.0513      0.00000
    436       8.0890      0.00000
    437       8.2916      0.00000
    438       8.3186      0.00000
    439       8.3342      0.00000
    440       8.3602      0.00000
    441       8.3919      0.00000
    442       8.4472      0.00000
    443       8.4911      0.00000
    444       8.4997      0.00000
    445       8.5429      0.00000
    446       8.5610      0.00000
    447       8.6082      0.00000
    448       8.6285      0.00000
    449       8.6728      0.00000
    450       8.6888      0.00000
    451       8.7259      0.00000
    452       8.7618      0.00000
    453       8.7681      0.00000
    454       8.7800      0.00000
    455       8.7961      0.00000
    456       8.8043      0.00000
    457       8.8426      0.00000
    458       8.8470      0.00000
    459       8.8741      0.00000
    460       8.8771      0.00000
    461       8.9128      0.00000
    462       8.9455      0.00000
    463       8.9603      0.00000
    464       8.9798      0.00000
    465       9.0113      0.00000
    466       9.0171      0.00000
    467       9.0445      0.00000
    468       9.0720      0.00000
    469       9.0831      0.00000
    470       9.1009      0.00000
    471       9.1196      0.00000
    472       9.1266      0.00000
    473       9.1470      0.00000
    474       9.1691      0.00000
    475       9.1812      0.00000
    476       9.1894      0.00000
    477       9.2134      0.00000
    478       9.2261      0.00000
    479       9.2348      0.00000
    480       9.2429      0.00000
    481       9.2544      0.00000
    482       9.2594      0.00000
    483       9.2820      0.00000
    484       9.2873      0.00000
    485       9.2940      0.00000
    486       9.3089      0.00000
    487       9.3166      0.00000
    488       9.3396      0.00000
    489       9.3484      0.00000
    490       9.3524      0.00000
    491       9.3789      0.00000
    492       9.3968      0.00000
    493       9.3995      0.00000
    494       9.4196      0.00000
    495       9.4333      0.00000
    496       9.4596      0.00000
    497       9.4774      0.00000
    498       9.4844      0.00000
    499       9.5005      0.00000
    500       9.5119      0.00000
    501       9.5354      0.00000
    502       9.5490      0.00000
    503       9.5590      0.00000
    504       9.5697      0.00000
    505       9.5897      0.00000
    506       9.6153      0.00000
    507       9.6283      0.00000
    508       9.6534      0.00000
    509       9.6576      0.00000
    510       9.6713      0.00000
    511       9.6941      0.00000
    512       9.7135      0.00000
    513       9.7305      0.00000
    514       9.7506      0.00000
    515       9.7555      0.00000
    516       9.7773      0.00000
    517       9.7858      0.00000
    518       9.8032      0.00000
    519       9.8264      0.00000
    520       9.8327      0.00000
    521       9.8400      0.00000
    522       9.8562      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
 12.415 -15.125   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.125  18.446  -0.029   0.084   0.054   0.037  -0.106  -0.069
  0.023  -0.029  -8.618   0.026   0.020  10.380  -0.035  -0.027
 -0.066   0.084   0.026  -8.696  -0.053  -0.035  10.484   0.070
 -0.043   0.054   0.020  -0.053  -8.648  -0.027   0.070  10.420
 -0.029   0.037  10.380  -0.035  -0.027 -12.355   0.047   0.036
  0.083  -0.106  -0.035  10.484   0.070   0.047 -12.495  -0.094
  0.054  -0.069  -0.027   0.070  10.420   0.036  -0.094 -12.408
 total augmentation occupancy for first ion, spin component:           1
  2.918   0.521  -0.085   0.251   0.163  -0.037   0.110   0.072
  0.521   0.138  -0.081   0.235   0.152  -0.020   0.061   0.040
 -0.085  -0.081   2.210  -0.038  -0.043   0.263  -0.037  -0.030
  0.251   0.235  -0.038   2.378   0.111  -0.036   0.379   0.079
  0.163   0.152  -0.043   0.111   2.260  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -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    1.28: 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  -16778.79160-16778.77986-15967.98190    -0.00846    -0.00309    -0.00061
  Hartree  5648.49383  5648.50367  5989.39346    -0.00405    -0.00202     0.00066
  E(xc)   -4052.79690 -4052.79701 -4048.64884    -0.00013    -0.00000     0.00000
  Local   -2121.37017 -2121.39505 -3199.77543     0.00945     0.00498    -0.00006
  n-local -2180.74097 -2180.74082 -2192.05200     0.00214    -0.00007    -0.00012
  augment  1163.42906  1163.43127  1162.81536     0.00005     0.00004     0.00002
  Kinetic 15128.94924 15128.94836 15060.23580    -0.00033     0.00030     0.00025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.80578   -38.80772   -41.99182    -0.00133     0.00014     0.00015
  in kB     -37.94713   -37.94902   -41.06267    -0.00130     0.00014     0.00014
  external pressure =      -38.99 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.947E+02 0.502E+01 0.106E+03   -.112E+03 0.431E+01 -.133E+03   0.174E+02 -.933E+01 0.270E+02   -.427E-03 -.448E-03 -.200E-04
   0.947E+02 0.261E+01 0.991E+02   -.112E+03 0.692E+01 -.125E+03   0.175E+02 -.954E+01 0.260E+02   -.533E-03 -.424E-03 0.338E-04
   0.994E+02 0.958E+01 0.110E+03   -.118E+03 -.156E+01 -.138E+03   0.188E+02 -.801E+01 0.278E+02   -.817E-03 -.166E-03 -.109E-03
   -.884E+02 -.358E+01 -.105E+03   0.105E+03 -.634E+01 0.134E+03   -.170E+02 0.992E+01 -.282E+02   -.146E-04 0.696E-04 0.493E-04
   -.978E+02 -.493E+01 -.109E+03   0.116E+03 -.423E+01 0.135E+03   -.181E+02 0.916E+01 -.259E+02   0.971E-03 0.224E-03 0.371E-05
   -.895E+02 -.619E+00 -.973E+02   0.106E+03 -.994E+01 0.124E+03   -.163E+02 0.106E+02 -.271E+02   0.158E-03 0.257E-03 0.101E-03
   -.517E+02 0.795E+02 0.106E+03   0.523E+02 -.993E+02 -.133E+03   -.635E+00 0.198E+02 0.270E+02   0.602E-03 -.147E-03 -.187E-04
   -.496E+02 0.807E+02 0.991E+02   0.501E+02 -.101E+03 -.125E+03   -.466E+00 0.199E+02 0.260E+02   0.634E-03 -.251E-03 0.320E-04
   -.580E+02 0.813E+02 0.110E+03   0.604E+02 -.102E+03 -.138E+03   -.248E+01 0.203E+02 0.278E+02   0.552E-03 -.626E-03 -.111E-03
   0.473E+02 -.748E+02 -.105E+03   -.472E+02 0.944E+02 0.134E+03   -.945E-01 -.197E+02 -.282E+02   -.534E-04 -.466E-04 0.508E-04
   0.532E+02 -.822E+02 -.109E+03   -.543E+02 0.102E+03 0.135E+03   0.110E+01 -.202E+02 -.259E+02   -.681E-03 0.728E-03 0.429E-05
   0.453E+02 -.772E+02 -.973E+02   -.443E+02 0.966E+02 0.124E+03   -.984E+00 -.194E+02 -.271E+02   -.305E-03 0.880E-05 0.103E-03
   -.430E+02 -.845E+02 0.106E+03   0.598E+02 0.949E+02 -.133E+03   -.168E+02 -.104E+02 0.270E+02   -.173E-03 0.593E-03 -.208E-04
   -.451E+02 -.833E+02 0.991E+02   0.621E+02 0.937E+02 -.125E+03   -.170E+02 -.103E+02 0.260E+02   -.101E-03 0.673E-03 0.328E-04
   -.414E+02 -.908E+02 0.110E+03   0.577E+02 0.103E+03 -.138E+03   -.164E+02 -.123E+02 0.278E+02   0.265E-03 0.790E-03 -.108E-03
   0.411E+02 0.783E+02 -.105E+03   -.582E+02 -.881E+02 0.134E+03   0.171E+02 0.976E+01 -.282E+02   0.684E-04 -.221E-04 0.484E-04
   0.446E+02 0.871E+02 -.109E+03   -.616E+02 -.982E+02 0.135E+03   0.170E+02 0.111E+02 -.259E+02   -.287E-03 -.952E-03 0.331E-05
   0.442E+02 0.778E+02 -.973E+02   -.615E+02 -.867E+02 0.124E+03   0.173E+02 0.886E+01 -.271E+02   0.146E-03 -.267E-03 0.103E-03
   -.936E+02 -.306E+01 0.104E+03   0.111E+03 -.660E+01 -.130E+03   -.170E+02 0.965E+01 0.266E+02   0.358E-03 0.293E-03 -.219E-03
   -.728E+02 0.328E+01 0.910E+02   0.880E+02 -.141E+02 -.118E+03   -.153E+02 0.108E+02 0.274E+02   0.105E-03 0.221E-03 0.519E-03
   -.924E+02 -.786E+01 0.111E+03   0.110E+03 -.111E+01 -.139E+03   -.177E+02 0.897E+01 0.275E+02   0.346E-03 0.286E-03 -.589E-03
   0.896E+02 0.251E+01 -.101E+03   -.106E+03 0.777E+01 0.128E+03   0.166E+02 -.103E+02 -.276E+02   0.295E-04 -.762E-04 0.248E-03
   0.727E+02 0.120E+01 -.117E+03   -.888E+02 0.904E+01 0.145E+03   0.161E+02 -.102E+02 -.286E+02   0.563E-05 -.351E-03 0.993E-03
   0.827E+02 -.545E+01 -.945E+02   -.975E+02 0.169E+02 0.122E+03   0.149E+02 -.114E+02 -.271E+02   0.925E-04 -.249E-03 -.283E-03
   0.494E+02 -.795E+02 0.104E+03   -.496E+02 0.991E+02 -.130E+03   0.130E+00 -.195E+02 0.266E+02   -.433E-03 0.164E-03 -.220E-03
   0.335E+02 -.647E+02 0.910E+02   -.318E+02 0.833E+02 -.118E+03   -.170E+01 -.186E+02 0.274E+02   -.247E-03 -.173E-04 0.519E-03
   0.530E+02 -.761E+02 0.111E+03   -.541E+02 0.959E+02 -.139E+03   0.109E+01 -.198E+02 0.275E+02   -.424E-03 0.156E-03 -.588E-03
   -.470E+02 0.764E+02 -.101E+03   0.464E+02 -.959E+02 0.128E+03   0.586E+00 0.196E+02 -.276E+02   0.527E-04 0.647E-04 0.249E-03
   -.374E+02 0.623E+02 -.117E+03   0.366E+02 -.814E+02 0.145E+03   0.798E+00 0.191E+02 -.286E+02   0.300E-03 0.180E-03 0.994E-03
   -.366E+02 0.743E+02 -.945E+02   0.341E+02 -.929E+02 0.122E+03   0.246E+01 0.186E+02 -.271E+02   0.168E-03 0.201E-03 -.278E-03
   0.441E+02 0.826E+02 0.104E+03   -.610E+02 -.925E+02 -.130E+03   0.169E+02 0.988E+01 0.266E+02   0.770E-04 -.455E-03 -.218E-03
   0.392E+02 0.614E+02 0.910E+02   -.562E+02 -.692E+02 -.118E+03   0.170E+02 0.785E+01 0.274E+02   0.139E-03 -.205E-03 0.519E-03
   0.394E+02 0.840E+02 0.111E+03   -.560E+02 -.948E+02 -.139E+03   0.166E+02 0.109E+02 0.275E+02   0.778E-04 -.442E-03 -.588E-03
   -.426E+02 -.789E+02 -.101E+03   0.599E+02 0.882E+02 0.128E+03   -.172E+02 -.927E+01 -.276E+02   -.808E-04 0.129E-04 0.250E-03
   -.353E+02 -.635E+02 -.117E+03   0.522E+02 0.724E+02 0.145E+03   -.169E+02 -.886E+01 -.286E+02   -.306E-03 0.171E-03 0.994E-03
   -.460E+02 -.689E+02 -.945E+02   0.634E+02 0.760E+02 0.122E+03   -.173E+02 -.716E+01 -.271E+02   -.262E-03 0.446E-04 -.283E-03
   -.637E+02 -.268E+02 0.271E+01   0.894E+02 0.464E+02 -.260E+01   -.257E+02 -.196E+02 -.111E+00   -.766E-04 -.125E-03 0.123E-03
   -.637E+02 -.262E+02 -.423E+01   0.896E+02 0.455E+02 0.480E+01   -.259E+02 -.194E+02 -.567E+00   -.199E-03 0.144E-04 0.428E-03
   -.633E+02 -.228E+02 0.228E+01   0.890E+02 0.418E+02 -.183E+01   -.256E+02 -.190E+02 -.454E+00   -.727E-04 -.266E-03 -.363E-03
   0.631E+02 0.254E+02 0.255E+01   -.887E+02 -.448E+02 -.259E+01   0.256E+02 0.194E+02 0.432E-01   0.817E-04 0.123E-03 -.240E-03
   0.655E+02 0.207E+02 -.107E+02   -.916E+02 -.392E+02 0.994E+01   0.261E+02 0.186E+02 0.728E+00   0.155E-03 0.159E-03 0.463E-03
   0.636E+02 0.278E+02 0.749E+01   -.893E+02 -.475E+02 -.763E+01   0.257E+02 0.197E+02 0.144E+00   0.749E-04 0.152E-03 -.290E-03
   0.550E+02 -.418E+02 0.271E+01   -.848E+02 0.542E+02 -.260E+01   0.298E+02 -.124E+02 -.111E+00   0.146E-03 -.396E-05 0.123E-03
   0.545E+02 -.421E+02 -.424E+01   -.842E+02 0.548E+02 0.480E+01   0.297E+02 -.128E+02 -.567E+00   0.883E-04 -.179E-03 0.427E-03
   0.515E+02 -.434E+02 0.228E+01   -.807E+02 0.561E+02 -.183E+01   0.292E+02 -.127E+02 -.454E+00   0.271E-03 0.677E-04 -.361E-03
   -.535E+02 0.419E+02 0.255E+01   0.831E+02 -.544E+02 -.259E+01   -.296E+02 0.125E+02 0.433E-01   -.149E-03 0.106E-04 -.241E-03
   -.506E+02 0.464E+02 -.107E+02   0.798E+02 -.597E+02 0.994E+01   -.291E+02 0.133E+02 0.728E+00   -.213E-03 0.564E-04 0.461E-03
   -.559E+02 0.412E+02 0.749E+01   0.858E+02 -.536E+02 -.763E+01   -.299E+02 0.124E+02 0.144E+00   -.167E-03 -.736E-05 -.290E-03
   0.867E+01 0.685E+02 0.271E+01   -.454E+01 -.101E+03 -.260E+01   -.413E+01 0.320E+02 -.111E+00   -.718E-04 0.128E-03 0.123E-03
   0.919E+01 0.683E+02 -.424E+01   -.537E+01 -.100E+03 0.480E+01   -.381E+01 0.321E+02 -.567E+00   0.109E-03 0.166E-03 0.428E-03
   0.119E+02 0.663E+02 0.228E+01   -.825E+01 -.980E+02 -.183E+01   -.364E+01 0.317E+02 -.454E+00   -.197E-03 0.199E-03 -.362E-03
   -.956E+01 -.673E+02 0.255E+01   0.553E+01 0.992E+02 -.259E+01   0.402E+01 -.319E+02 0.433E-01   0.659E-04 -.133E-03 -.239E-03
   -.149E+02 -.670E+02 -.107E+02   0.118E+02 0.989E+02 0.994E+01   0.301E+01 -.319E+02 0.728E+00   0.575E-04 -.213E-03 0.461E-03
   -.774E+01 -.690E+02 0.749E+01   0.352E+01 0.101E+03 -.763E+01   0.422E+01 -.321E+02 0.144E+00   0.913E-04 -.142E-03 -.289E-03
   -.852E+02 0.103E+02 0.566E+01   0.114E+03 0.477E+01 -.619E+01   -.283E+02 -.150E+02 0.527E+00   0.274E-03 -.425E-03 -.806E-04
   -.873E+02 0.138E+02 0.157E+01   0.116E+03 0.861E+00 -.245E+01   -.287E+02 -.147E+02 0.875E+00   0.133E-03 -.231E-03 0.484E-05
   -.882E+02 0.101E+02 0.112E+02   0.117E+03 0.446E+01 -.134E+02   -.287E+02 -.146E+02 0.220E+01   0.317E-03 -.530E-03 -.633E-03
   0.852E+02 -.963E+01 0.249E+01   -.113E+03 -.535E+01 -.262E+01   0.283E+02 0.150E+02 0.128E+00   -.312E-03 0.474E-03 -.305E-03
   0.999E+02 -.239E+02 -.178E+02   -.130E+03 0.969E+01 0.195E+02   0.301E+02 0.143E+02 -.162E+01   -.230E-03 0.315E-03 0.743E-03
   0.849E+02 -.111E+02 0.764E+01   -.113E+03 -.385E+01 -.834E+01   0.282E+02 0.150E+02 0.698E+00   -.212E-03 0.330E-03 -.154E-03
   0.337E+02 -.789E+02 0.566E+01   -.609E+02 0.959E+02 -.619E+01   0.272E+02 -.170E+02 0.527E+00   0.230E-03 0.451E-03 -.817E-04
   0.317E+02 -.825E+02 0.157E+01   -.587E+02 0.100E+03 -.245E+01   0.271E+02 -.175E+02 0.875E+00   0.133E-03 0.232E-03 0.478E-05
   0.353E+02 -.815E+02 0.112E+02   -.623E+02 0.990E+02 -.135E+02   0.270E+02 -.175E+02 0.220E+01   0.308E-03 0.538E-03 -.633E-03
   -.342E+02 0.786E+02 0.249E+01   0.614E+02 -.956E+02 -.262E+01   -.271E+02 0.170E+02 0.128E+00   -.255E-03 -.506E-03 -.305E-03
   -.292E+02 0.985E+02 -.178E+02   0.566E+02 -.117E+03 0.195E+02   -.274E+02 0.189E+02 -.162E+01   -.160E-03 -.355E-03 0.743E-03
   -.328E+02 0.791E+02 0.764E+01   0.599E+02 -.961E+02 -.834E+01   -.271E+02 0.169E+02 0.698E+00   -.182E-03 -.347E-03 -.154E-03
   0.515E+02 0.687E+02 0.566E+01   -.526E+02 -.101E+03 -.619E+01   0.110E+01 0.320E+02 0.527E+00   -.507E-03 -.253E-04 -.818E-04
   0.556E+02 0.687E+02 0.157E+01   -.572E+02 -.101E+03 -.245E+01   0.160E+01 0.322E+02 0.875E+00   -.266E-03 -.112E-05 0.474E-05
   0.529E+02 0.713E+02 0.112E+02   -.546E+02 -.103E+03 -.134E+02   0.167E+01 0.321E+02 0.220E+01   -.618E-03 -.790E-05 -.632E-03
   -.509E+02 -.690E+02 0.249E+01   0.521E+02 0.101E+03 -.262E+01   -.117E+01 -.320E+02 0.128E+00   0.566E-03 0.312E-04 -.305E-03
   -.707E+02 -.745E+02 -.178E+02   0.734E+02 0.108E+03 0.195E+02   -.268E+01 -.332E+02 -.162E+01   0.388E-03 0.405E-04 0.744E-03
   -.521E+02 -.680E+02 0.764E+01   0.532E+02 0.999E+02 -.834E+01   -.112E+01 -.319E+02 0.698E+00   0.394E-03 0.180E-04 -.155E-03
   -.152E-03 -.392E-03 0.338E+02   0.147E-03 0.384E-03 -.667E+02   0.657E-05 0.752E-05 0.328E+02   -.564E-07 -.814E-07 0.334E-03
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 -----------------------------------------------------------------------------------------------
   -.849E-03 0.221E-04 -.117E+03   0.996E-13 -.314E-12 0.149E-12   0.887E-03 -.790E-04 0.117E+03   0.460E-05 -.710E-05 0.901E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84133      0.68213      0.42065         0.000316     -0.003290      0.003139
      2.84871      0.68312      7.32349        -0.002814     -0.004407      0.004479
      2.76710      0.63942     14.28373        -0.000626     -0.001561      0.005715
      1.90220      7.56784      6.37290        -0.005641     -0.000954     -0.000060
      1.90623      7.60915     13.25394         0.005163      0.003338     -0.004796
      1.87560      7.54854     20.21034        -0.001753      0.001274     -0.000585
      7.54076      2.11959      0.42065         0.002704      0.001922      0.003157
      7.53622      2.12548      7.32349         0.005230     -0.000223      0.004500
      7.61486      2.07666     14.28373         0.001658      0.000298      0.005762
     -2.72896      6.13585      6.37290         0.003634     -0.004418     -0.000069
     -2.76676      6.11870     13.25393        -0.005485      0.002754     -0.004712
     -2.69896      6.12246     20.21034        -0.000218     -0.002161     -0.000621
      3.94615      5.47069      0.42066        -0.003014      0.001366      0.003145
      3.94333      5.46381      7.32349        -0.002409      0.004647      0.004481
      3.94628      5.55633     14.28373        -0.001039      0.001305      0.005716
      0.82676      2.84113      6.37290         0.002006      0.005357     -0.000090
      0.86051      2.81696     13.25393         0.000345     -0.006146     -0.004690
      0.82335      2.87382     20.21034         0.001987      0.000874     -0.000578
      1.92502      7.57819      3.86923        -0.001905      0.001171      0.001875
      1.76614      7.53631     10.74436        -0.006588     -0.000551     -0.003939
      1.94411      7.59983     17.70779        -0.003036      0.001285      0.001688
      2.89014      0.71583      2.92292         0.006824      0.002299     -0.000055
      2.92232      0.72320      9.82759         0.006863      0.000048      0.002137
      2.96216      0.75759     16.77652         0.008393      0.001738      0.003251
     -2.74933      6.15043      3.86923        -0.000069     -0.002245      0.001872
     -2.63360      6.03377     10.74435         0.003753     -0.005442     -0.003917
     -2.77762      6.15614     17.70778         0.000383     -0.003269      0.001684
      7.48716      2.14501      2.92292        -0.005386      0.004784     -0.000048
      7.46470      2.16920      9.82759        -0.003484      0.005938      0.002136
      7.41497      2.18652     16.77653        -0.005690      0.006526      0.003079
      0.82432      2.81620      3.86923         0.001924      0.001040      0.001831
      0.86748      2.97475     10.74435         0.002824      0.005975     -0.003933
      0.83351      2.78885     17.70778         0.002656      0.001988      0.001705
      3.95094      5.41157      2.92293        -0.001438     -0.007068     -0.000054
      3.94122      5.38000      9.82759        -0.003392     -0.005962      0.002130
      3.95109      5.32828     16.77652        -0.002668     -0.008133      0.003261
     -0.85151      4.03319      1.67045         0.000674      0.002897      0.001459
     -0.85666      4.03882      8.56662        -0.001562      0.005205      0.000717
     -0.83654      4.01948     15.52220         0.001930      0.001673     -0.000222
      5.62409      4.24402      5.11007        -0.000394     -0.001886      0.000843
      5.64865      4.20372     12.01210         0.001097     -0.001279      0.000543
      5.62934      4.23763     18.95999        -0.000027     -0.002363     -0.000265
      1.70898      5.51838      1.67045        -0.002840     -0.000860      0.001463
      1.70669      5.51111      8.56663        -0.003729     -0.003945      0.000696
      1.71338      5.53822     15.52220        -0.002416      0.000818     -0.000214
      3.06469      2.74860      5.11007         0.001829      0.000601      0.000842
      3.08730      2.79002     12.01210         0.000572      0.001605      0.000524
      3.06760      2.75634     18.95999         0.002054      0.001155     -0.000253
     -0.85747      6.99324      1.67044         0.002158     -0.002024      0.001472
     -0.85002      6.99489      8.56663         0.005273     -0.001258      0.000699
     -0.87683      6.98715     15.52220         0.000441     -0.002555     -0.000165
      5.63946      1.27979      5.11007        -0.001424      0.001280      0.000853
      5.59226      1.27868     12.01211        -0.001649     -0.000321      0.000524
      5.63129      1.27845     18.95999        -0.002026      0.001196     -0.000235
      5.02057      1.03435      1.63754         0.004131     -0.000057     -0.005458
      5.03682      1.03497      8.51404         0.002474      0.000759     -0.004990
      5.02182      1.01916     15.39090         0.003304     -0.001655     -0.004590
     -0.24195      7.23976      5.10244        -0.004406      0.000370     -0.002630
     -0.30793      7.24040     12.10983        -0.001339      0.000427      0.004872
     -0.24400      7.23614     18.91594        -0.003506     -0.000352      0.000101
      6.14610      3.83076      1.63754        -0.002020      0.003609     -0.005458
      6.13744      3.84452      8.51403        -0.001941      0.001810     -0.004961
      6.15864      3.83945     15.39089        -0.000477      0.003879     -0.004605
     -1.37276      4.44299      5.10245         0.001882     -0.004009     -0.002639
     -1.34033      4.38553     12.10984         0.000283     -0.001364      0.004819
     -1.36860      4.44303     18.91595         0.002061     -0.002858      0.000091
      3.16157      3.40729      1.63754        -0.002107     -0.003567     -0.005461
      3.15397      3.39292      8.51403        -0.000578     -0.002564     -0.004968
      3.14776      3.41381     15.39088        -0.003072     -0.002074     -0.004568
      1.61471      4.86206      5.10244         0.002524      0.003644     -0.002626
      1.64825      4.91888     12.10985         0.001028      0.000950      0.004812
      1.61260      4.86565     18.91594         0.001453      0.003218      0.000097
     -4.77608      8.27241      1.89294         0.000001     -0.000000      0.003392
      4.77608      8.27240      8.86018         0.000001      0.000006      0.006381
      4.77607      8.27240     15.88869         0.000011     -0.000009     -0.003833
      4.77608      8.27241      5.34160        -0.000000      0.000005     -0.004389
     -4.77608      8.27241     11.68745        -0.000002     -0.000002     -0.015797
     -0.00000      0.00000     19.18845        -0.000000     -0.000001     -0.008750
      1.19776      2.07685      1.65924        -0.000134      0.000880      0.000251
      1.18425      2.03952      8.61859        -0.000993     -0.000574     -0.000482
      1.17505      2.04365     15.43948        -0.000618      0.002291     -0.001963
      3.57714      6.19756      5.13424        -0.000152     -0.001359     -0.000519
      3.65050      6.37982     11.99192         0.000134     -0.004194     -0.001356
      3.57981      6.19178     18.91765        -0.000667     -0.001167      0.000306
      2.37860      8.27127      1.65924        -0.000695     -0.000552      0.000257
      7.19375      0.00583      8.61860         0.001003     -0.000567     -0.000486
      2.41868      8.26821     15.43948        -0.001672     -0.001648     -0.001961
     -2.37973      8.27152      5.13423         0.001249      0.000548     -0.000519
     -2.57426      8.24394     11.99192         0.003550      0.002208     -0.001361
      2.40001      0.00432     18.91765         0.001345      0.000010      0.000310
     -3.57635      6.19670      1.65924         0.000825     -0.000326      0.000256
      5.95023      6.22705      8.61860        -0.000004      0.001161     -0.000483
     -3.59375      6.23295     15.43948         0.002269     -0.000604     -0.001965
     -1.19740      2.07574      5.13423        -0.001103      0.000808     -0.000511
     -1.07625      1.92106     11.99192        -0.003685      0.001972     -0.001349
      8.34841      2.07631     18.91765        -0.000681      0.001163      0.000296
      0.00000      5.51494      6.88676         0.000001     -0.000005     -0.001448
     -0.00000      5.51495     13.76881         0.000001     -0.000003      0.001407
      0.00000      5.51494     20.66830         0.000002      0.000009      0.001674
      4.77607      2.75746      6.83919         0.000002      0.000002     -0.001424
      4.77607      2.75748     13.67987        -0.000003     -0.000018      0.000867
      4.77608      2.75747     20.64238         0.000001      0.000004      0.000708
      4.77608      2.75747      3.40165        -0.000003     -0.000002     -0.001417
      4.77607      2.75747     10.29891        -0.000001     -0.000006     -0.003690
      4.77608      2.75749     17.17084         0.000003     -0.000030      0.000524
     -0.00000      5.51494      3.39063         0.000001     -0.000001      0.001713
     -0.00001      5.51493     10.33185         0.000008      0.000014     -0.000230
     -0.00000      5.51494     17.18561         0.000007     -0.000006      0.002944
      3.66857      0.25028      1.66376         0.005394     -0.001628      0.000958
      3.68571      0.25232      8.56503         0.005380     -0.000627      0.000531
      3.66522      0.24839     15.48359         0.005798     -0.001284      0.000500
      1.11154      8.02188      5.12079        -0.005498      0.001429      0.002588
      1.03892      8.01940     12.03002        -0.003265      0.000458     -0.000626
      1.10722      8.02233     18.94486        -0.004592      0.002829      0.001042
      7.50113      3.05193      1.66376        -0.001289      0.005473      0.000962
      7.49079      3.06575      8.56502        -0.002135      0.004940      0.000494
      7.50444      3.04999     15.48359        -0.001461      0.005336      0.000628
     -2.72685      5.22409      5.12079         0.001510     -0.005472      0.002593
     -2.68838      5.16245     12.03002         0.001243     -0.003079     -0.000665
     -2.72508      5.22013     18.94486        -0.000155     -0.005381      0.001098
      3.15855      4.97020      1.66376        -0.004120     -0.003846      0.000963
      3.15174      4.95433      8.56503        -0.003229     -0.004348      0.000533
      3.15857      4.97405     15.48359        -0.004058     -0.004278      0.000490
      1.61531      3.29884      5.12079         0.004027      0.004092      0.002650
      1.64945      3.36298     12.03002         0.002058      0.002620     -0.000674
      1.61785      3.30236     18.94486         0.004740      0.002559      0.001021
      4.77608      8.27240      6.32173        -0.000000      0.000003     -0.000448
      4.77608      8.27241     16.86568        -0.000004      0.000000      0.000826
     -4.77608      8.27241     20.16648        -0.000002     -0.000001     -0.003383
     -4.77608      8.27241      2.87164        -0.000002      0.000001      0.003670
     -4.77607      8.27240      9.88134        -0.000002     -0.000002      0.007181
 -----------------------------------------------------------------------------------
    total drift:                                0.000043     -0.000064     -0.003536


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.00417439 eV

  energy  without entropy=     -926.00417439  energy(sigma->0) =     -926.00417439
 
 d Force = 0.3001534E-03[ 0.262E-03, 0.338E-03]  d Energy = 0.2976035E-03 0.255E-05
 d Force = 0.2101449E+00[ 0.209E+00, 0.211E+00]  d Ewald  = 0.2101411E+00 0.374E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.80578     -0.00133      0.00015
     -0.00133    -38.80772      0.00014
      0.00015      0.00014    -41.99182
  FORCES: max atom, RMS     0.015797    0.005014
  FORCE total and by dimension    0.057386    0.015797
  Stress total and by dimension   69.103118   41.991825
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.635E-04   g(Stress)= 0.000E+00

 retain information from N=  5 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.7272
 eigenvalue spectrum of G is 26.6282 26.6282  2.1693  2.1693  1.0412


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


    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   :      61195.84 KBytes
  max/ min on nodes  :       5728.75       4774.33

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.83: real time   11.89


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.83: 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    1.92: real time    1.92

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.2677625E-04  (-0.1576425E-01)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8039522 magnetization 

 Broyden mixing:
  rms(total) = 0.67064E-02    rms(broyden)= 0.66525E-02
  rms(prec ) = 0.68761E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.96165881
  -Hartree energ DENC   =    -17286.55499509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53257707
  PAW double counting   =    101814.23800245  -101809.59793104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.88952056
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00414790 eV

  energy without entropy =     -926.00414790  energy(sigma->0) =     -926.00414790


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




----------------------------------------- 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    0.70: real time    0.70
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3444797E-03  (-0.3891232E-03)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8039284 magnetization 

 Broyden mixing:
  rms(total) = 0.34468E-02    rms(broyden)= 0.34333E-02
  rms(prec ) = 0.36439E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8268
  0.8268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.96165881
  -Hartree energ DENC   =    -17286.55178076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53240380
  PAW double counting   =    101814.59599476  -101809.95588741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.89294204
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00449238 eV

  energy without entropy =     -926.00449238  energy(sigma->0) =     -926.00449238


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




----------------------------------------- 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    0.91: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.46

 eigenvalue-minimisations  :  5187
 total energy-change (2. order) : 0.3088708E-04  (-0.1314706E-04)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8039775 magnetization 

 Broyden mixing:
  rms(total) = 0.24158E-02    rms(broyden)= 0.24145E-02
  rms(prec ) = 0.25739E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6916
  1.0302  2.3530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.96165881
  -Hartree energ DENC   =    -17286.55131178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53201932
  PAW double counting   =    101814.41741867  -101809.77800589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.89230109
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00446150 eV

  energy without entropy =     -926.00446150  energy(sigma->0) =     -926.00446150


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




----------------------------------------- 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    0.80: 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    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  4197
 total energy-change (2. order) : 0.5495269E-05  (-0.1689818E-04)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8041770 magnetization 

 Broyden mixing:
  rms(total) = 0.14062E-02    rms(broyden)= 0.14051E-02
  rms(prec ) = 0.14990E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2347
  2.2171  0.9619  0.5251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.96165881
  -Hartree energ DENC   =    -17286.55910000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53120390
  PAW double counting   =    101813.94637605  -101809.30912095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.88153427
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00445600 eV

  energy without entropy =     -926.00445600  energy(sigma->0) =     -926.00445600


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




----------------------------------------- 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    0.88: real time    0.88
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  4793
 total energy-change (2. order) : 0.5751979E-05  (-0.7057948E-06)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8041693 magnetization 

 Broyden mixing:
  rms(total) = 0.89073E-03    rms(broyden)= 0.89069E-03
  rms(prec ) = 0.94946E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3608
  2.1845  1.1418  1.1418  0.9749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.96165881
  -Hartree energ DENC   =    -17286.56102502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53141711
  PAW double counting   =    101814.03523998  -101809.39788693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.87991466
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00445025 eV

  energy without entropy =     -926.00445025  energy(sigma->0) =     -926.00445025


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




----------------------------------------- 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  :  4015
 total energy-change (2. order) : 0.8200004E-06  (-0.2175518E-05)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8040554 magnetization 

 Broyden mixing:
  rms(total) = 0.29784E-03    rms(broyden)= 0.29688E-03
  rms(prec ) = 0.32046E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2932
  2.3164  1.0425  1.0425  1.0323  1.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.96165881
  -Hartree energ DENC   =    -17286.56514216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53179581
  PAW double counting   =    101814.19902512  -101809.56150556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.87634192
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00444943 eV

  energy without entropy =     -926.00444943  energy(sigma->0) =     -926.00444943


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




----------------------------------------- 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    0.46: real time    0.46
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.97

 eigenvalue-minimisations  :  2506
 total energy-change (2. order) : 0.4561007E-06  (-0.9638854E-07)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8040554 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.96165881
  -Hartree energ DENC   =    -17286.56456275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53161132
  PAW double counting   =    101814.17330137  -101809.53587782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.87664036
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00444897 eV

  energy without entropy =     -926.00444897  energy(sigma->0) =     -926.00444897


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




 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 -71.7545       2 -71.4439       3 -71.4326       4 -71.5615       5 -71.2762
       6 -71.6912       7 -71.7545       8 -71.4439       9 -71.4326      10 -71.5615
      11 -71.2762      12 -71.6912      13 -71.7545      14 -71.4439      15 -71.4326
      16 -71.5615      17 -71.2762      18 -71.6912      19 -71.6737      20 -71.2517
      21 -71.6680      22 -71.7172      23 -71.3201      24 -71.5243      25 -71.6737
      26 -71.2517      27 -71.6680      28 -71.7172      29 -71.3201      30 -71.5243
      31 -71.6737      32 -71.2517      33 -71.6680      34 -71.7172      35 -71.3201
      36 -71.5243      37 -71.9684      38 -71.6023      39 -71.7524      40 -71.8668
      41 -71.4712      42 -71.9027      43 -71.9684      44 -71.6023      45 -71.7524
      46 -71.8669      47 -71.4712      48 -71.9027      49 -71.9684      50 -71.6022
      51 -71.7524      52 -71.8669      53 -71.4712      54 -71.9027      55 -71.9601
      56 -71.5873      57 -71.7132      58 -71.8515      59 -71.3774      60 -71.9065
      61 -71.9601      62 -71.5873      63 -71.7132      64 -71.8515      65 -71.3774
      66 -71.9065      67 -71.9601      68 -71.5873      69 -71.7132      70 -71.8515
      71 -71.3774      72 -71.9065      73 -71.4604      74 -70.4617      75 -71.1316
      76 -71.3255      77 -68.7279      78 -71.4278      79 -44.8822      80 -44.4854
      81 -44.6623      82 -44.7576      83 -43.9575      84 -44.8464      85 -44.8822
      86 -44.4854      87 -44.6623      88 -44.7576      89 -43.9575      90 -44.8464
      91 -44.8822      92 -44.4854      93 -44.6623      94 -44.7576      95 -43.9575
      96 -44.8464      97 -44.9218      98 -44.7276      99 -45.1443     100 -44.8305
     101 -44.7156     102 -45.0650     103 -45.1218     104 -44.6892     105 -45.0975
     106 -45.0700     107 -44.7005     108 -44.9445     109 -86.8063     110 -86.4444
     111 -86.5647     112 -86.6956     113 -86.3019     114 -86.7484     115 -86.8063
     116 -86.4444     117 -86.5647     118 -86.6956     119 -86.3019     120 -86.7484
     121 -86.8063     122 -86.4444     123 -86.5647     124 -86.6956     125 -86.3019
     126 -86.7484     127 -36.0039     128 -35.8378     129 -36.1561     130 -36.1783
     131 -34.0769
 
 
 
 E-fermi :   3.3618     XC(G=0): -10.0096     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2589      2.00000
      2     -36.2377      2.00000
      3     -36.2046      2.00000
      4     -36.1891      2.00000
      5     -36.1843      2.00000
      6     -36.0696      2.00000
      7     -36.0381      2.00000
      8     -36.0100      2.00000
      9     -36.0073      2.00000
     10     -36.0073      2.00000
     11     -35.9729      2.00000
     12     -35.9704      2.00000
     13     -35.9703      2.00000
     14     -35.9552      2.00000
     15     -35.8865      2.00000
     16     -35.8838      2.00000
     17     -35.8838      2.00000
     18     -35.8509      2.00000
     19     -35.8442      2.00000
     20     -35.8097      2.00000
     21     -35.8032      2.00000
     22     -35.7861      2.00000
     23     -35.7831      2.00000
     24     -35.7831      2.00000
     25     -35.6115      2.00000
     26     -35.6083      2.00000
     27     -35.6083      2.00000
     28     -35.0998      2.00000
     29     -35.0921      2.00000
     30     -35.0921      2.00000
     31     -18.5266      2.00000
     32     -18.4800      2.00000
     33     -18.4800      2.00000
     34     -18.4446      2.00000
     35     -18.3885      2.00000
     36     -18.3885      2.00000
     37     -18.3808      2.00000
     38     -18.3116      2.00000
     39     -18.3116      2.00000
     40     -18.2495      2.00000
     41     -18.1950      2.00000
     42     -18.1950      2.00000
     43     -18.1637      2.00000
     44     -18.0946      2.00000
     45     -18.0946      2.00000
     46     -18.0164      2.00000
     47     -17.9205      2.00000
     48     -17.9205      2.00000
     49     -17.7196      2.00000
     50     -17.5515      2.00000
     51     -17.4921      2.00000
     52     -17.4490      2.00000
     53     -17.4490      2.00000
     54     -17.4381      2.00000
     55     -17.4255      2.00000
     56     -17.3915      2.00000
     57     -17.3915      2.00000
     58     -17.3545      2.00000
     59     -17.3421      2.00000
     60     -17.3421      2.00000
     61     -17.3033      2.00000
     62     -17.3028      2.00000
     63     -17.3028      2.00000
     64     -17.2811      2.00000
     65     -17.2645      2.00000
     66     -17.2645      2.00000
     67     -17.2425      2.00000
     68     -17.2327      2.00000
     69     -17.2293      2.00000
     70     -17.2293      2.00000
     71     -17.2007      2.00000
     72     -17.2007      2.00000
     73     -17.1909      2.00000
     74     -17.1495      2.00000
     75     -17.1495      2.00000
     76     -17.1490      2.00000
     77     -17.1380      2.00000
     78     -17.1370      2.00000
     79     -17.1370      2.00000
     80     -17.1088      2.00000
     81     -17.1088      2.00000
     82     -17.1026      2.00000
     83     -17.0944      2.00000
     84     -17.0944      2.00000
     85     -17.0812      2.00000
     86     -17.0741      2.00000
     87     -17.0741      2.00000
     88     -17.0533      2.00000
     89     -17.0533      2.00000
     90     -17.0500      2.00000
     91     -17.0217      2.00000
     92     -17.0217      2.00000
     93     -16.9976      2.00000
     94     -16.9976      2.00000
     95     -16.9972      2.00000
     96     -16.9713      2.00000
     97     -16.9713      2.00000
     98     -16.9689      2.00000
     99     -16.9570      2.00000
    100     -16.9570      2.00000
    101     -16.9443      2.00000
    102     -16.9313      2.00000
    103     -16.9313      2.00000
    104     -16.9198      2.00000
    105     -16.8849      2.00000
    106     -16.8849      2.00000
    107     -16.8714      2.00000
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    323      -0.2568      2.00000
    324      -0.2431      2.00000
    325      -0.2200      2.00000
    326      -0.2029      2.00000
    327      -0.1916      2.00000
    328      -0.1709      2.00000
    329      -0.1527      2.00000
    330      -0.1357      2.00000
    331      -0.1188      2.00000
    332      -0.0959      2.00000
    333      -0.0812      2.00000
    334      -0.0544      2.00000
    335      -0.0428      2.00000
    336      -0.0351      2.00000
    337      -0.0310      2.00000
    338       0.0021      2.00000
    339       0.0073      2.00000
    340       0.0306      2.00000
    341       0.0608      2.00000
    342       0.0856      2.00000
    343       0.1043      2.00000
    344       0.1152      2.00000
    345       0.1366      2.00000
    346       0.1483      2.00000
    347       0.1605      2.00000
    348       0.1676      2.00000
    349       0.2022      2.00000
    350       0.2148      2.00000
    351       0.2408      2.00000
    352       0.2854      2.00000
    353       0.3170      2.00000
    354       0.3260      2.00000
    355       0.3517      2.00000
    356       0.3866      2.00000
    357       0.4019      2.00000
    358       0.4321      2.00000
    359       0.4489      2.00000
    360       0.4788      2.00000
    361       0.5573      2.00000
    362       0.5797      2.00000
    363       0.6379      2.00000
    364       0.6548      2.00000
    365       0.6699      2.00000
    366       0.6819      2.00000
    367       0.7099      2.00000
    368       0.7838      2.00000
    369       0.8072      2.00000
    370       0.8425      2.00000
    371       0.8881      2.00000
    372       0.9306      2.00000
    373       0.9569      2.00000
    374       0.9587      2.00000
    375       0.9951      2.00000
    376       0.9987      2.00000
    377       1.0262      2.00000
    378       1.0385      2.00000
    379       1.0500      2.00000
    380       1.0839      2.00000
    381       1.0956      2.00000
    382       1.1270      2.00000
    383       1.1326      2.00000
    384       1.1492      2.00000
    385       1.1638      2.00000
    386       1.1806      2.00000
    387       1.1816      2.00000
    388       1.1975      2.00000
    389       1.2323      2.00000
    390       1.2471      2.00000
    391       1.2539      2.00000
    392       1.2721      2.00000
    393       1.2863      2.00000
    394       1.3009      2.00000
    395       1.3094      2.00000
    396       1.3323      2.00000
    397       1.3446      2.00000
    398       1.3498      2.00000
    399       1.3678      2.00000
    400       1.3802      2.00000
    401       1.3818      2.00000
    402       1.3980      2.00000
    403       1.4079      2.00000
    404       1.4247      2.00000
    405       1.4439      2.00000
    406       1.4596      2.00000
    407       1.4688      2.00000
    408       1.4765      2.00000
    409       1.4891      2.00000
    410       1.5052      2.00000
    411       1.5270      2.00000
    412       1.5431      2.00000
    413       1.5702      2.00000
    414       1.5890      2.00000
    415       1.6082      2.00000
    416       1.6250      2.00000
    417       1.6309      2.00000
    418       1.6435      2.00000
    419       1.6606      2.00000
    420       1.6738      2.00000
    421       1.6894      2.00000
    422       1.7185      2.00000
    423       1.7463      2.00000
    424       1.7526      2.00000
    425       1.8521      2.00000
    426       1.8693      2.00000
    427       1.8870      2.00000
    428       1.9183      2.00000
    429       1.9909      2.00000
    430       2.9188      2.00000
    431       2.9729      2.00000
    432       3.1062      2.00000
    433       7.5314      0.00000
    434       8.0181      0.00000
    435       8.0517      0.00000
    436       8.0877      0.00000
    437       8.2922      0.00000
    438       8.3182      0.00000
    439       8.3347      0.00000
    440       8.3601      0.00000
    441       8.3922      0.00000
    442       8.4476      0.00000
    443       8.4912      0.00000
    444       8.4997      0.00000
    445       8.5432      0.00000
    446       8.5615      0.00000
    447       8.6086      0.00000
    448       8.6285      0.00000
    449       8.6724      0.00000
    450       8.6888      0.00000
    451       8.7258      0.00000
    452       8.7616      0.00000
    453       8.7682      0.00000
    454       8.7799      0.00000
    455       8.7954      0.00000
    456       8.8042      0.00000
    457       8.8426      0.00000
    458       8.8474      0.00000
    459       8.8741      0.00000
    460       8.8772      0.00000
    461       8.9129      0.00000
    462       8.9457      0.00000
    463       8.9603      0.00000
    464       8.9799      0.00000
    465       9.0112      0.00000
    466       9.0170      0.00000
    467       9.0446      0.00000
    468       9.0721      0.00000
    469       9.0832      0.00000
    470       9.1011      0.00000
    471       9.1197      0.00000
    472       9.1267      0.00000
    473       9.1472      0.00000
    474       9.1694      0.00000
    475       9.1815      0.00000
    476       9.1896      0.00000
    477       9.2136      0.00000
    478       9.2263      0.00000
    479       9.2352      0.00000
    480       9.2430      0.00000
    481       9.2547      0.00000
    482       9.2596      0.00000
    483       9.2822      0.00000
    484       9.2874      0.00000
    485       9.2940      0.00000
    486       9.3091      0.00000
    487       9.3168      0.00000
    488       9.3400      0.00000
    489       9.3485      0.00000
    490       9.3527      0.00000
    491       9.3793      0.00000
    492       9.3969      0.00000
    493       9.3996      0.00000
    494       9.4196      0.00000
    495       9.4336      0.00000
    496       9.4595      0.00000
    497       9.4773      0.00000
    498       9.4847      0.00000
    499       9.5005      0.00000
    500       9.5119      0.00000
    501       9.5354      0.00000
    502       9.5489      0.00000
    503       9.5590      0.00000
    504       9.5700      0.00000
    505       9.5896      0.00000
    506       9.6151      0.00000
    507       9.6281      0.00000
    508       9.6531      0.00000
    509       9.6573      0.00000
    510       9.6711      0.00000
    511       9.6938      0.00000
    512       9.7131      0.00000
    513       9.7286      0.00000
    514       9.7478      0.00000
    515       9.7534      0.00000
    516       9.7756      0.00000
    517       9.7826      0.00000
    518       9.7995      0.00000
    519       9.8199      0.00000
    520       9.8293      0.00000
    521       9.8365      0.00000
    522       9.8504      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
 12.415 -15.125   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.125  18.446  -0.029   0.084   0.054   0.037  -0.106  -0.069
  0.023  -0.029  -8.618   0.026   0.020  10.380  -0.035  -0.027
 -0.066   0.084   0.026  -8.696  -0.053  -0.035  10.484   0.070
 -0.043   0.054   0.020  -0.053  -8.648  -0.027   0.070  10.419
 -0.029   0.037  10.380  -0.035  -0.027 -12.355   0.047   0.036
  0.083  -0.106  -0.035  10.484   0.070   0.047 -12.495  -0.095
  0.054  -0.069  -0.027   0.070  10.419   0.036  -0.095 -12.408
 total augmentation occupancy for first ion, spin component:           1
  2.918   0.521  -0.085   0.251   0.163  -0.037   0.110   0.072
  0.521   0.138  -0.081   0.235   0.152  -0.020   0.061   0.040
 -0.085  -0.081   2.210  -0.038  -0.042   0.263  -0.037  -0.030
  0.251   0.235  -0.038   2.378   0.111  -0.036   0.379   0.079
  0.163   0.152  -0.042   0.111   2.260  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.304  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.43
    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  -16778.73562-16778.72158-15967.97185    -0.00693    -0.00355    -0.00217
  Hartree  5648.36263  5648.37187  5989.83948    -0.00393    -0.00216     0.00003
  E(xc)   -4052.79356 -4052.79367 -4048.64599    -0.00013    -0.00000     0.00000
  Local   -2121.27821 -2121.30460 -3200.28422     0.00790     0.00559     0.00205
  n-local -2180.72045 -2180.72006 -2192.06487     0.00223    -0.00005    -0.00016
  augment  1163.43111  1163.43334  1162.82012     0.00003     0.00003     0.00002
  Kinetic 15128.88471 15128.88370 15060.29056    -0.00038     0.00027     0.00030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.82767   -38.82927   -41.99505    -0.00121     0.00014     0.00008
  in kB     -37.96853   -37.97010   -41.06583    -0.00118     0.00014     0.00007
  external pressure =      -39.00 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
 -----------------------------------------------------------------------------------------------
   0.948E+02 0.504E+01 0.106E+03   -.112E+03 0.428E+01 -.133E+03   0.174E+02 -.933E+01 0.270E+02   -.429E-03 -.372E-03 0.130E-03
   0.948E+02 0.263E+01 0.991E+02   -.112E+03 0.690E+01 -.125E+03   0.175E+02 -.953E+01 0.260E+02   -.562E-03 -.376E-03 -.592E-04
   0.994E+02 0.961E+01 0.110E+03   -.118E+03 -.160E+01 -.138E+03   0.188E+02 -.801E+01 0.278E+02   -.762E-03 -.153E-03 -.164E-03
   -.885E+02 -.358E+01 -.105E+03   0.105E+03 -.635E+01 0.134E+03   -.170E+02 0.993E+01 -.282E+02   0.427E-04 0.716E-04 -.719E-04
   -.979E+02 -.494E+01 -.109E+03   0.116E+03 -.421E+01 0.135E+03   -.181E+02 0.915E+01 -.259E+02   0.960E-03 0.312E-03 0.277E-04
   -.896E+02 -.619E+00 -.973E+02   0.106E+03 -.994E+01 0.124E+03   -.163E+02 0.106E+02 -.271E+02   0.244E-03 0.225E-03 0.122E-03
   -.518E+02 0.796E+02 0.106E+03   0.524E+02 -.994E+02 -.133E+03   -.645E+00 0.198E+02 0.270E+02   0.538E-03 -.189E-03 0.131E-03
   -.497E+02 0.808E+02 0.991E+02   0.502E+02 -.101E+03 -.125E+03   -.481E+00 0.199E+02 0.260E+02   0.608E-03 -.300E-03 -.597E-04
   -.580E+02 0.813E+02 0.110E+03   0.605E+02 -.102E+03 -.138E+03   -.248E+01 0.203E+02 0.278E+02   0.516E-03 -.587E-03 -.163E-03
   0.473E+02 -.748E+02 -.105E+03   -.472E+02 0.945E+02 0.134E+03   -.103E+00 -.197E+02 -.282E+02   -.835E-04 0.195E-05 -.718E-04
   0.532E+02 -.823E+02 -.109E+03   -.543E+02 0.103E+03 0.135E+03   0.111E+01 -.202E+02 -.259E+02   -.747E-03 0.677E-03 0.288E-04
   0.453E+02 -.773E+02 -.973E+02   -.444E+02 0.967E+02 0.124E+03   -.985E+00 -.194E+02 -.271E+02   -.316E-03 0.101E-03 0.125E-03
   -.430E+02 -.846E+02 0.106E+03   0.598E+02 0.951E+02 -.133E+03   -.168E+02 -.104E+02 0.270E+02   -.107E-03 0.559E-03 0.131E-03
   -.451E+02 -.834E+02 0.991E+02   0.621E+02 0.938E+02 -.125E+03   -.170E+02 -.104E+02 0.260E+02   -.459E-04 0.675E-03 -.601E-04
   -.414E+02 -.909E+02 0.110E+03   0.578E+02 0.103E+03 -.138E+03   -.164E+02 -.123E+02 0.278E+02   0.246E-03 0.739E-03 -.165E-03
   0.411E+02 0.784E+02 -.105E+03   -.582E+02 -.882E+02 0.134E+03   0.171E+02 0.975E+01 -.282E+02   0.409E-04 -.728E-04 -.725E-04
   0.447E+02 0.872E+02 -.109E+03   -.616E+02 -.983E+02 0.135E+03   0.170E+02 0.111E+02 -.259E+02   -.212E-03 -.987E-03 0.304E-04
   0.443E+02 0.779E+02 -.973E+02   -.616E+02 -.868E+02 0.124E+03   0.173E+02 0.886E+01 -.271E+02   0.703E-04 -.325E-03 0.124E-03
   -.937E+02 -.308E+01 0.104E+03   0.111E+03 -.657E+01 -.130E+03   -.170E+02 0.965E+01 0.266E+02   0.402E-03 0.248E-03 -.122E-03
   -.728E+02 0.331E+01 0.909E+02   0.881E+02 -.141E+02 -.118E+03   -.153E+02 0.108E+02 0.274E+02   0.572E-04 0.183E-03 0.474E-03
   -.925E+02 -.786E+01 0.111E+03   0.110E+03 -.110E+01 -.139E+03   -.177E+02 0.897E+01 0.275E+02   0.333E-03 0.240E-03 -.572E-03
   0.897E+02 0.250E+01 -.101E+03   -.106E+03 0.780E+01 0.128E+03   0.166E+02 -.103E+02 -.276E+02   -.308E-04 -.129E-04 0.334E-03
   0.727E+02 0.116E+01 -.117E+03   -.888E+02 0.907E+01 0.145E+03   0.161E+02 -.102E+02 -.286E+02   0.175E-04 -.230E-03 0.931E-03
   0.827E+02 -.547E+01 -.944E+02   -.976E+02 0.169E+02 0.122E+03   0.149E+02 -.114E+02 -.271E+02   0.941E-04 -.138E-03 -.316E-03
   0.495E+02 -.796E+02 0.104E+03   -.496E+02 0.991E+02 -.130E+03   0.133E+00 -.195E+02 0.266E+02   -.415E-03 0.224E-03 -.123E-03
   0.335E+02 -.647E+02 0.909E+02   -.318E+02 0.833E+02 -.118E+03   -.170E+01 -.186E+02 0.274E+02   -.188E-03 -.396E-04 0.473E-03
   0.531E+02 -.762E+02 0.111E+03   -.542E+02 0.960E+02 -.139E+03   0.109E+01 -.198E+02 0.275E+02   -.372E-03 0.172E-03 -.571E-03
   -.470E+02 0.765E+02 -.101E+03   0.464E+02 -.960E+02 0.128E+03   0.598E+00 0.196E+02 -.276E+02   0.285E-04 -.204E-04 0.335E-03
   -.374E+02 0.624E+02 -.117E+03   0.366E+02 -.815E+02 0.145E+03   0.800E+00 0.191E+02 -.286E+02   0.191E-03 0.128E-03 0.933E-03
   -.366E+02 0.744E+02 -.944E+02   0.342E+02 -.930E+02 0.122E+03   0.247E+01 0.186E+02 -.271E+02   0.759E-04 0.148E-03 -.320E-03
   0.442E+02 0.827E+02 0.104E+03   -.610E+02 -.926E+02 -.130E+03   0.168E+02 0.988E+01 0.266E+02   0.118E-04 -.471E-03 -.123E-03
   0.393E+02 0.614E+02 0.909E+02   -.562E+02 -.692E+02 -.118E+03   0.170E+02 0.784E+01 0.274E+02   0.130E-03 -.142E-03 0.472E-03
   0.395E+02 0.841E+02 0.111E+03   -.561E+02 -.949E+02 -.139E+03   0.166E+02 0.109E+02 0.275E+02   0.378E-04 -.408E-03 -.572E-03
   -.427E+02 -.790E+02 -.101E+03   0.599E+02 0.882E+02 0.128E+03   -.172E+02 -.926E+01 -.276E+02   0.512E-05 0.348E-04 0.337E-03
   -.353E+02 -.635E+02 -.117E+03   0.523E+02 0.724E+02 0.145E+03   -.169E+02 -.885E+01 -.286E+02   -.210E-03 0.102E-03 0.931E-03
   -.461E+02 -.689E+02 -.944E+02   0.634E+02 0.761E+02 0.122E+03   -.173E+02 -.715E+01 -.271E+02   -.168E-03 -.968E-05 -.316E-03
   -.637E+02 -.267E+02 0.272E+01   0.894E+02 0.462E+02 -.260E+01   -.257E+02 -.196E+02 -.114E+00   -.516E-04 -.153E-03 0.258E-03
   -.637E+02 -.261E+02 -.423E+01   0.896E+02 0.454E+02 0.480E+01   -.259E+02 -.194E+02 -.568E+00   -.199E-03 -.368E-05 0.304E-03
   -.634E+02 -.228E+02 0.230E+01   0.890E+02 0.418E+02 -.184E+01   -.256E+02 -.190E+02 -.455E+00   -.251E-04 -.285E-03 -.487E-03
   0.631E+02 0.253E+02 0.254E+01   -.887E+02 -.447E+02 -.259E+01   0.256E+02 0.194E+02 0.466E-01   0.409E-04 0.147E-03 -.190E-03
   0.655E+02 0.206E+02 -.107E+02   -.916E+02 -.392E+02 0.999E+01   0.261E+02 0.186E+02 0.728E+00   0.138E-03 0.204E-03 0.509E-03
   0.636E+02 0.277E+02 0.749E+01   -.893E+02 -.474E+02 -.763E+01   0.257E+02 0.197E+02 0.147E+00   0.823E-04 0.187E-03 -.279E-03
   0.549E+02 -.418E+02 0.272E+01   -.847E+02 0.543E+02 -.260E+01   0.298E+02 -.124E+02 -.114E+00   0.157E-03 0.337E-04 0.257E-03
   0.544E+02 -.421E+02 -.423E+01   -.841E+02 0.548E+02 0.480E+01   0.297E+02 -.128E+02 -.568E+00   0.103E-03 -.172E-03 0.303E-03
   0.514E+02 -.435E+02 0.230E+01   -.806E+02 0.562E+02 -.184E+01   0.292E+02 -.127E+02 -.455E+00   0.257E-03 0.117E-03 -.487E-03
   -.534E+02 0.420E+02 0.254E+01   0.831E+02 -.545E+02 -.259E+01   -.296E+02 0.125E+02 0.468E-01   -.149E-03 -.374E-04 -.189E-03
   -.506E+02 0.464E+02 -.107E+02   0.797E+02 -.597E+02 0.999E+01   -.291E+02 0.133E+02 0.728E+00   -.247E-03 0.165E-04 0.507E-03
   -.558E+02 0.413E+02 0.749E+01   0.857E+02 -.537E+02 -.763E+01   -.299E+02 0.124E+02 0.147E+00   -.204E-03 -.245E-04 -.280E-03
   0.875E+01 0.685E+02 0.272E+01   -.463E+01 -.101E+03 -.260E+01   -.412E+01 0.320E+02 -.114E+00   -.108E-03 0.120E-03 0.258E-03
   0.925E+01 0.682E+02 -.423E+01   -.543E+01 -.100E+03 0.480E+01   -.382E+01 0.321E+02 -.568E+00   0.968E-04 0.176E-03 0.303E-03
   0.120E+02 0.663E+02 0.230E+01   -.833E+01 -.979E+02 -.184E+01   -.363E+01 0.317E+02 -.455E+00   -.230E-03 0.164E-03 -.485E-03
   -.965E+01 -.673E+02 0.254E+01   0.563E+01 0.992E+02 -.259E+01   0.402E+01 -.319E+02 0.467E-01   0.108E-03 -.110E-03 -.188E-03
   -.149E+02 -.670E+02 -.107E+02   0.119E+02 0.989E+02 0.999E+01   0.301E+01 -.319E+02 0.728E+00   0.111E-03 -.225E-03 0.509E-03
   -.783E+01 -.690E+02 0.749E+01   0.362E+01 0.101E+03 -.763E+01   0.421E+01 -.321E+02 0.147E+00   0.124E-03 -.167E-03 -.280E-03
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 -----------------------------------------------------------------------------------------------
   0.920E-04 -.556E-03 -.117E+03   0.262E-12 -.575E-12 -.547E-12   -.367E-04 0.535E-03 0.117E+03   0.837E-05 -.116E-04 0.320E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84143      0.68174      0.42082        -0.000317     -0.002600      0.002364
      2.84852      0.68270      7.32381        -0.003024     -0.003930      0.003195
      2.76709      0.63934     14.28421        -0.001366     -0.002002      0.003574
      1.90152      7.56776      6.37300        -0.003903     -0.001140      0.001287
      1.90666      7.60935     13.25345         0.004815      0.003649     -0.004074
      1.87524      7.54872     20.21039        -0.000886      0.001186     -0.000386
      7.54104      2.11987      0.42082         0.002420      0.001016      0.002357
      7.53668      2.12552      7.32381         0.004915     -0.000642      0.003215
      7.61494      2.07670     14.28422         0.002430     -0.000221      0.003531
     -2.72855      6.13529      6.37301         0.002929     -0.002811      0.001287
     -2.76714      6.11896     13.25344        -0.005553      0.002305     -0.004130
     -2.69893      6.12206     20.21038        -0.000575     -0.001343     -0.000361
      3.94577      5.47080      0.42083        -0.002096      0.001574      0.002366
      3.94306      5.46419      7.32381        -0.001899      0.004582      0.003202
      3.94622      5.55638     14.28422        -0.001050      0.002200      0.003550
      0.82704      2.84176      6.37301         0.000962      0.003942      0.001307
      0.86047      2.81650     13.25344         0.000781     -0.005972     -0.004123
      0.82369      2.87404     20.21039         0.001469      0.000172     -0.000387
      1.92475      7.57836      3.86935        -0.001929      0.001170      0.002301
      1.76549      7.53635     10.74403        -0.006883     -0.001254     -0.002955
      1.94375      7.60001     17.70784        -0.002502      0.000798      0.000880
      2.89095      0.71600      2.92304         0.005560      0.002160      0.000777
      2.92309      0.72307      9.82786         0.006484      0.001165      0.001824
      2.96310      0.75764     16.77689         0.007849      0.001636      0.002148
     -2.74935      6.15011      3.86936        -0.000056     -0.002260      0.002297
     -2.63332      6.03319     10.74402         0.004516     -0.005326     -0.002955
     -2.77760      6.15574     17.70783         0.000551     -0.002589      0.000931
      7.48661      2.14563      2.92304        -0.004642      0.003743      0.000790
      7.46442      2.16994      9.82786        -0.004263      0.005047      0.001800
      7.41446      2.18732     16.77689        -0.005321      0.005958      0.002182
      0.82460      2.81634      3.86935         0.001977      0.001091      0.002322
      0.86784      2.97530     10.74402         0.002360      0.006583     -0.002950
      0.83385      2.78906     17.70784         0.001939      0.001762      0.000877
      3.95068      5.41077      2.92304        -0.000916     -0.005899      0.000785
      3.94073      5.37940      9.82787        -0.002236     -0.006195      0.001815
      3.95066      5.32745     16.77689        -0.002511     -0.007591      0.002144
     -0.85149      4.03347      1.67059        -0.000320      0.002682      0.001811
     -0.85687      4.03931      8.56670        -0.002353      0.004409      0.000591
     -0.83644      4.01966     15.52229         0.001228      0.001425     -0.000525
      5.62408      4.24378      5.11011        -0.000243     -0.002084      0.001566
      5.64878      4.20348     12.01207         0.000057     -0.001497      0.000600
      5.62932      4.23736     18.95997        -0.000263     -0.003189      0.000476
      1.70873      5.51826      1.67059        -0.002178     -0.001601      0.001818
      1.70637      5.51069      8.56671        -0.002668     -0.004234      0.000581
      1.71317      5.53821     15.52229        -0.001946      0.000359     -0.000526
      3.06489      2.74871      5.11011         0.001946      0.000835      0.001572
      3.08744      2.79025     12.01207         0.001273      0.000814      0.000587
      3.06783      2.75647     18.95997         0.002888      0.001355      0.000471
     -0.85724      6.99308      1.67058         0.002474     -0.001074      0.001825
     -0.84949      6.99483      8.56671         0.004989     -0.000200      0.000587
     -0.87672      6.98696     15.52229         0.000636     -0.001780     -0.000533
      5.63926      1.27992      5.11011        -0.001675      0.001251      0.001574
      5.59199      1.27869     12.01208        -0.001313      0.000700      0.000597
      5.63107      1.27859     18.95997        -0.002614      0.001841      0.000481
      5.02104      1.03422      1.63712         0.002812      0.000063     -0.005016
      5.03713      1.03501      8.51355         0.002170      0.001036     -0.004497
      5.02227      1.01887     15.39049         0.002881     -0.000682     -0.004344
     -0.24247      7.23995      5.10224        -0.002814     -0.000089     -0.001961
     -0.30819      7.24052     12.11029        -0.000352     -0.000741      0.004757
     -0.24437      7.23623     18.91602        -0.001715     -0.000213      0.000327
      6.14598      3.83123      1.63711        -0.001465      0.002398     -0.005017
      6.13725      3.84476      8.51354        -0.001912      0.001315     -0.004501
      6.15866      3.84000     15.39048        -0.000768      0.002772     -0.004332
     -1.37267      4.44245      5.10225         0.001484     -0.002397     -0.001965
     -1.34030      4.38525     12.11031         0.000791      0.000071      0.004748
     -1.36850      4.44267     18.91603         0.001075     -0.001403      0.000328
      3.16122      3.40696      1.63712        -0.001332     -0.002460     -0.005018
      3.15386      3.39263      8.51354        -0.000179     -0.002343     -0.004496
      3.14729      3.41356     15.39047        -0.002021     -0.002161     -0.004327
      1.61513      4.86241      5.10225         0.001338      0.002514     -0.001950
      1.64849      4.91904     12.11031        -0.000464      0.000650      0.004740
      1.61286      4.86593     18.91602         0.000671      0.001602      0.000326
     -4.77607      8.27241      1.89323        -0.000001     -0.000003      0.003015
      4.77608      8.27240      8.86071        -0.000000      0.000010      0.006568
      4.77607      8.27240     15.88847        -0.000001      0.000005      0.000517
      4.77608      8.27241      5.34130        -0.000001      0.000003     -0.000432
     -4.77608      8.27241     11.68573        -0.000004      0.000001     -0.012853
     -0.00000      0.00000     19.18784        -0.000002      0.000004     -0.003737
      1.19757      2.07687      1.65929         0.001204      0.000408      0.000158
      1.18395      2.03941      8.61865         0.000604     -0.001043     -0.000955
      1.17487      2.04369     15.43928         0.000221      0.002462     -0.001242
      3.57730      6.19751      5.13416        -0.001438     -0.001068     -0.000183
      3.65081      6.37970     11.99181        -0.001644     -0.004599     -0.001354
      3.57993      6.19175     18.91762        -0.002043     -0.000980      0.000583
      2.37868      8.27110      1.65929        -0.000954      0.000840      0.000160
      7.19400      0.00562      8.61866         0.000604      0.001043     -0.000950
      2.41874      8.26804     15.43929        -0.002225     -0.001048     -0.001249
     -2.37978      8.27168      5.13416         0.001646     -0.000713     -0.000188
     -2.57431      8.24426     11.99181         0.004792      0.000856     -0.001350
      2.39998      0.00444     18.91762         0.001865     -0.001284      0.000584
     -3.57624      6.19685      1.65929        -0.000255     -0.001249      0.000158
      5.95029      6.22737      8.61866        -0.001208      0.000008     -0.000952
     -3.59363      6.23309     15.43928         0.002013     -0.001421     -0.001237
     -1.19752      2.07562      5.13416        -0.000199      0.001786     -0.000191
     -1.07651      1.92085     11.99181        -0.003136      0.003723     -0.001351
      8.34833      2.07623     18.91762         0.000182      0.002259      0.000590
      0.00000      5.51494      6.88684        -0.000001      0.000001     -0.002347
     -0.00000      5.51495     13.76885        -0.000009     -0.000008      0.002248
      0.00000      5.51494     20.66848         0.000005      0.000007      0.000823
      4.77607      2.75746      6.83913        -0.000001      0.000004     -0.001873
      4.77607      2.75748     13.67984         0.000001      0.000005      0.000781
      4.77608      2.75747     20.64236        -0.000008      0.000006      0.000732
      4.77608      2.75747      3.40164        -0.000005     -0.000001     -0.002590
      4.77607      2.75747     10.29877         0.000004     -0.000002     -0.003988
      4.77608      2.75748     17.17098        -0.000004      0.000002     -0.000520
     -0.00000      5.51494      3.39077         0.000000     -0.000007      0.001330
     -0.00001      5.51493     10.33171         0.000006      0.000014      0.000643
     -0.00000      5.51494     17.18585         0.000000     -0.000002      0.002741
      3.66905      0.25016      1.66378         0.002392     -0.000477      0.000102
      3.68614      0.25225      8.56505         0.002563     -0.001615      0.001157
      3.66567      0.24826     15.48372         0.001787     -0.000529      0.001506
      1.11106      8.02199      5.12088        -0.002054     -0.000292     -0.000241
      1.03864      8.01943     12.02992         0.000106      0.000010     -0.001018
      1.10683      8.02250     18.94491        -0.001791     -0.000066      0.000555
      7.50099      3.05240      1.66378        -0.000767      0.002340      0.000114
      7.49064      3.06616      8.56504         0.000071      0.003074      0.001177
      7.50432      3.05044     15.48372        -0.000547      0.001961      0.001485
     -2.72670      5.22363      5.12088         0.001275     -0.001639     -0.000245
     -2.68827      5.16219     12.02992        -0.000088      0.000098     -0.000936
     -2.72502      5.21971     18.94492         0.000888     -0.001487      0.000475
      3.15820      4.96985      1.66378        -0.001624     -0.001860      0.000094
      3.15146      4.95400      8.56505        -0.002675     -0.001450      0.001160
      3.15823      4.97372     15.48372        -0.001252     -0.001341      0.001532
      1.61563      3.29920      5.12088         0.000745      0.001908     -0.000300
      1.64962      3.36320     12.02991        -0.000055     -0.000123     -0.000946
      1.61819      3.30262     18.94491         0.000879      0.001568      0.000558
      4.77608      8.27240      6.32150        -0.000000      0.000002     -0.003170
      4.77608      8.27241     16.86553        -0.000002     -0.000003     -0.002241
     -4.77608      8.27241     20.16595        -0.000003     -0.000000     -0.006917
     -4.77608      8.27241      2.87192        -0.000001      0.000001      0.004701
     -4.77607      8.27240      9.88215        -0.000002     -0.000001      0.005171
 -----------------------------------------------------------------------------------
    total drift:                                0.000064     -0.000033     -0.005072


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.00444897 eV

  energy  without entropy=     -926.00444897  energy(sigma->0) =     -926.00444897
 
 d Force = 0.2747896E-03[ 0.238E-03, 0.312E-03]  d Energy = 0.2745818E-03 0.208E-06
 d Force =-0.1242714E+00[-0.125E+00,-0.123E+00]  d Ewald  =-0.1242721E+00 0.687E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.82767     -0.00121      0.00008
     -0.00121    -38.82927      0.00014
      0.00008      0.00014    -41.99505
  FORCES: max atom, RMS     0.012853    0.004169
  FORCE total and by dimension    0.047721    0.012853
  Stress total and by dimension   69.129477   41.995052
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.439E-04   g(Stress)= 0.000E+00

 retain information from N=  6 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  18.6965
 eigenvalue spectrum of G is 50.6624 50.6624  3.2703  3.2703  3.2692  1.0444


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


    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   :      61194.81 KBytes
  max/ min on nodes  :       5728.28       4773.53

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.84: real time   11.90


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.81: real time    1.82
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.90: real time    1.91

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.1833543E-03  (-0.2367423E-01)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8041507 magnetization 

 Broyden mixing:
  rms(total) = 0.81275E-02    rms(broyden)= 0.80617E-02
  rms(prec ) = 0.83253E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.56287868
  -Hartree energ DENC   =    -17286.99879954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53012991
  PAW double counting   =    101814.16233648  -101809.52490671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.83952561
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00426608 eV

  energy without entropy =     -926.00426608  energy(sigma->0) =     -926.00426608


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.69: real time    0.70
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.24

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5061764E-03  (-0.5689874E-03)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8040767 magnetization 

 Broyden mixing:
  rms(total) = 0.41189E-02    rms(broyden)= 0.41022E-02
  rms(prec ) = 0.43606E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8285
  0.8285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.56287868
  -Hartree energ DENC   =    -17286.99894546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53022167
  PAW double counting   =    101814.25748846  -101809.62020975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.83982658
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00477225 eV

  energy without entropy =     -926.00477225  energy(sigma->0) =     -926.00477225


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




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


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

 eigenvalue-minimisations  :  5174
 total energy-change (2. order) : 0.4466950E-04  (-0.1906287E-04)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8041017 magnetization 

 Broyden mixing:
  rms(total) = 0.28871E-02    rms(broyden)= 0.28854E-02
  rms(prec ) = 0.30808E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6891
  1.0317  2.3465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.56287868
  -Hartree energ DENC   =    -17286.99980748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.52984726
  PAW double counting   =    101814.02240231  -101809.38589273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.83777634
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00472758 eV

  energy without entropy =     -926.00472758  energy(sigma->0) =     -926.00472758


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.82: real time    0.82
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) : 0.9071548E-05  (-0.2401160E-04)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8043118 magnetization 

 Broyden mixing:
  rms(total) = 0.16515E-02    rms(broyden)= 0.16502E-02
  rms(prec ) = 0.17597E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2365
  2.2121  0.9646  0.5329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.56287868
  -Hartree energ DENC   =    -17287.01013628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.52887863
  PAW double counting   =    101813.40401722  -101808.76966898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.82430850
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00471851 eV

  energy without entropy =     -926.00471851  energy(sigma->0) =     -926.00471851


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.94: real time    0.94
    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    1.48: real time    1.49

 eigenvalue-minimisations  :  5065
 total energy-change (2. order) : 0.7900366E-05  (-0.9971420E-06)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8042905 magnetization 

 Broyden mixing:
  rms(total) = 0.10444E-02    rms(broyden)= 0.10443E-02
  rms(prec ) = 0.11127E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3692
  2.2104  1.1506  1.1506  0.9652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.56287868
  -Hartree energ DENC   =    -17287.01280682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.52916906
  PAW double counting   =    101813.50225821  -101808.86781339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.82201707
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00471061 eV

  energy without entropy =     -926.00471061  energy(sigma->0) =     -926.00471061


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) : 0.1077380E-05  (-0.3003571E-05)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8041695 magnetization 

 Broyden mixing:
  rms(total) = 0.35806E-03    rms(broyden)= 0.35695E-03
  rms(prec ) = 0.38513E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2941
  2.2856  1.0570  1.0570  1.0353  1.0353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.56287868
  -Hartree energ DENC   =    -17287.01745348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.52960879
  PAW double counting   =    101813.66466820  -101809.02994608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.81808637
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00470953 eV

  energy without entropy =     -926.00470953  energy(sigma->0) =     -926.00470953


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.56: real time    0.56
    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    1.06

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.6245682E-06  (-0.1469083E-06)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8041695 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49524.56287868
  -Hartree energ DENC   =    -17287.01705273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.52941727
  PAW double counting   =    101813.63659707  -101809.00195044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.81821947
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00470891 eV

  energy without entropy =     -926.00470891  energy(sigma->0) =     -926.00470891


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




 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 -71.7541       2 -71.4429       3 -71.4322       4 -71.5608       5 -71.2763
       6 -71.6911       7 -71.7541       8 -71.4429       9 -71.4322      10 -71.5608
      11 -71.2763      12 -71.6911      13 -71.7541      14 -71.4429      15 -71.4322
      16 -71.5608      17 -71.2763      18 -71.6911      19 -71.6735      20 -71.2516
      21 -71.6676      22 -71.7171      23 -71.3195      24 -71.5244      25 -71.6735
      26 -71.2516      27 -71.6677      28 -71.7171      29 -71.3194      30 -71.5244
      31 -71.6735      32 -71.2516      33 -71.6676      34 -71.7171      35 -71.3194
      36 -71.5244      37 -71.9686      38 -71.6013      39 -71.7527      40 -71.8665
      41 -71.4707      42 -71.9025      43 -71.9686      44 -71.6013      45 -71.7527
      46 -71.8665      47 -71.4707      48 -71.9024      49 -71.9686      50 -71.6013
      51 -71.7527      52 -71.8665      53 -71.4707      54 -71.9024      55 -71.9604
      56 -71.5864      57 -71.7135      58 -71.8516      59 -71.3776      60 -71.9069
      61 -71.9604      62 -71.5864      63 -71.7135      64 -71.8516      65 -71.3776
      66 -71.9069      67 -71.9604      68 -71.5864      69 -71.7135      70 -71.8516
      71 -71.3776      72 -71.9069      73 -71.4618      74 -70.4582      75 -71.1331
      76 -71.3272      77 -68.7293      78 -71.4296      79 -44.8830      80 -44.4852
      81 -44.6633      82 -44.7584      83 -43.9597      84 -44.8470      85 -44.8830
      86 -44.4852      87 -44.6633      88 -44.7584      89 -43.9597      90 -44.8470
      91 -44.8830      92 -44.4852      93 -44.6633      94 -44.7583      95 -43.9597
      96 -44.8470      97 -44.9207      98 -44.7270      99 -45.1440     100 -44.8281
     101 -44.7149     102 -45.0634     103 -45.1217     104 -44.6884     105 -45.0970
     106 -45.0686     107 -44.6994     108 -44.9441     109 -86.8063     110 -86.4436
     111 -86.5647     112 -86.6953     113 -86.3018     114 -86.7483     115 -86.8063
     116 -86.4436     117 -86.5647     118 -86.6953     119 -86.3018     120 -86.7483
     121 -86.8063     122 -86.4436     123 -86.5647     124 -86.6953     125 -86.3018
     126 -86.7483     127 -36.0060     128 -35.8396     129 -36.1590     130 -36.1791
     131 -34.0685
 
 
 
 E-fermi :   3.3595     XC(G=0): -10.0096     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2587      2.00000
      2     -36.2375      2.00000
      3     -36.2040      2.00000
      4     -36.1878      2.00000
      5     -36.1830      2.00000
      6     -36.0692      2.00000
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    222      -3.2076      2.00000
    223      -3.1638      2.00000
    224      -3.1466      2.00000
    225      -3.1146      2.00000
    226      -3.0853      2.00000
    227      -3.0469      2.00000
    228      -3.0407      2.00000
    229      -3.0303      2.00000
    230      -3.0084      2.00000
    231      -2.9812      2.00000
    232      -2.9715      2.00000
    233      -2.9538      2.00000
    234      -2.9498      2.00000
    235      -2.8926      2.00000
    236      -2.8839      2.00000
    237      -2.8510      2.00000
    238      -2.8335      2.00000
    239      -2.8231      2.00000
    240      -2.7952      2.00000
    241      -2.7779      2.00000
    242      -2.7612      2.00000
    243      -2.7443      2.00000
    244      -2.7228      2.00000
    245      -2.7024      2.00000
    246      -2.6901      2.00000
    247      -2.6742      2.00000
    248      -2.6584      2.00000
    249      -2.6414      2.00000
    250      -2.6267      2.00000
    251      -2.6149      2.00000
    252      -2.6023      2.00000
    253      -2.5796      2.00000
    254      -2.5696      2.00000
    255      -2.5590      2.00000
    256      -2.5374      2.00000
    257      -2.5233      2.00000
    258      -2.4960      2.00000
    259      -2.4788      2.00000
    260      -2.4700      2.00000
    261      -2.4376      2.00000
    262      -2.4262      2.00000
    263      -2.3900      2.00000
    264      -2.3812      2.00000
    265      -2.3764      2.00000
    266      -2.3486      2.00000
    267      -2.2955      2.00000
    268      -2.2735      2.00000
    269      -2.2465      2.00000
    270      -2.2072      2.00000
    271      -2.1861      2.00000
    272      -2.1566      2.00000
    273      -2.0600      2.00000
    274      -1.9493      2.00000
    275      -1.5545      2.00000
    276      -1.2312      2.00000
    277      -1.1973      2.00000
    278      -1.1111      2.00000
    279      -1.0946      2.00000
    280      -1.0605      2.00000
    281      -1.0163      2.00000
    282      -0.9839      2.00000
    283      -0.9422      2.00000
    284      -0.9260      2.00000
    285      -0.8900      2.00000
    286      -0.8487      2.00000
    287      -0.8320      2.00000
    288      -0.8252      2.00000
    289      -0.8002      2.00000
    290      -0.7728      2.00000
    291      -0.7597      2.00000
    292      -0.7452      2.00000
    293      -0.7138      2.00000
    294      -0.6986      2.00000
    295      -0.6937      2.00000
    296      -0.6760      2.00000
    297      -0.6712      2.00000
    298      -0.6647      2.00000
    299      -0.6246      2.00000
    300      -0.6195      2.00000
    301      -0.6155      2.00000
    302      -0.5872      2.00000
    303      -0.5725      2.00000
    304      -0.5580      2.00000
    305      -0.5349      2.00000
    306      -0.5128      2.00000
    307      -0.4979      2.00000
    308      -0.4919      2.00000
    309      -0.4753      2.00000
    310      -0.4639      2.00000
    311      -0.4476      2.00000
    312      -0.4228      2.00000
    313      -0.4106      2.00000
    314      -0.4003      2.00000
    315      -0.3856      2.00000
    316      -0.3648      2.00000
    317      -0.3576      2.00000
    318      -0.3350      2.00000
    319      -0.3192      2.00000
    320      -0.3093      2.00000
    321      -0.2999      2.00000
    322      -0.2711      2.00000
    323      -0.2563      2.00000
    324      -0.2430      2.00000
    325      -0.2198      2.00000
    326      -0.2027      2.00000
    327      -0.1915      2.00000
    328      -0.1707      2.00000
    329      -0.1526      2.00000
    330      -0.1355      2.00000
    331      -0.1188      2.00000
    332      -0.0959      2.00000
    333      -0.0811      2.00000
    334      -0.0544      2.00000
    335      -0.0430      2.00000
    336      -0.0350      2.00000
    337      -0.0309      2.00000
    338       0.0024      2.00000
    339       0.0074      2.00000
    340       0.0308      2.00000
    341       0.0609      2.00000
    342       0.0857      2.00000
    343       0.1045      2.00000
    344       0.1153      2.00000
    345       0.1368      2.00000
    346       0.1485      2.00000
    347       0.1607      2.00000
    348       0.1677      2.00000
    349       0.2024      2.00000
    350       0.2150      2.00000
    351       0.2412      2.00000
    352       0.2857      2.00000
    353       0.3173      2.00000
    354       0.3260      2.00000
    355       0.3520      2.00000
    356       0.3869      2.00000
    357       0.4022      2.00000
    358       0.4326      2.00000
    359       0.4492      2.00000
    360       0.4790      2.00000
    361       0.5575      2.00000
    362       0.5800      2.00000
    363       0.6382      2.00000
    364       0.6549      2.00000
    365       0.6698      2.00000
    366       0.6819      2.00000
    367       0.7096      2.00000
    368       0.7834      2.00000
    369       0.8063      2.00000
    370       0.8417      2.00000
    371       0.8878      2.00000
    372       0.9299      2.00000
    373       0.9568      2.00000
    374       0.9582      2.00000
    375       0.9949      2.00000
    376       0.9983      2.00000
    377       1.0260      2.00000
    378       1.0386      2.00000
    379       1.0499      2.00000
    380       1.0843      2.00000
    381       1.0958      2.00000
    382       1.1269      2.00000
    383       1.1327      2.00000
    384       1.1494      2.00000
    385       1.1636      2.00000
    386       1.1804      2.00000
    387       1.1818      2.00000
    388       1.1978      2.00000
    389       1.2325      2.00000
    390       1.2469      2.00000
    391       1.2542      2.00000
    392       1.2721      2.00000
    393       1.2868      2.00000
    394       1.3013      2.00000
    395       1.3095      2.00000
    396       1.3323      2.00000
    397       1.3447      2.00000
    398       1.3503      2.00000
    399       1.3682      2.00000
    400       1.3803      2.00000
    401       1.3818      2.00000
    402       1.3980      2.00000
    403       1.4085      2.00000
    404       1.4250      2.00000
    405       1.4440      2.00000
    406       1.4598      2.00000
    407       1.4693      2.00000
    408       1.4770      2.00000
    409       1.4892      2.00000
    410       1.5055      2.00000
    411       1.5274      2.00000
    412       1.5436      2.00000
    413       1.5705      2.00000
    414       1.5895      2.00000
    415       1.6087      2.00000
    416       1.6252      2.00000
    417       1.6315      2.00000
    418       1.6439      2.00000
    419       1.6608      2.00000
    420       1.6742      2.00000
    421       1.6900      2.00000
    422       1.7190      2.00000
    423       1.7467      2.00000
    424       1.7529      2.00000
    425       1.8527      2.00000
    426       1.8697      2.00000
    427       1.8876      2.00000
    428       1.9188      2.00000
    429       1.9908      2.00000
    430       2.9178      2.00000
    431       2.9718      2.00000
    432       3.1053      2.00000
    433       7.5298      0.00000
    434       8.0184      0.00000
    435       8.0520      0.00000
    436       8.0865      0.00000
    437       8.2926      0.00000
    438       8.3178      0.00000
    439       8.3350      0.00000
    440       8.3599      0.00000
    441       8.3925      0.00000
    442       8.4482      0.00000
    443       8.4913      0.00000
    444       8.4997      0.00000
    445       8.5435      0.00000
    446       8.5620      0.00000
    447       8.6091      0.00000
    448       8.6283      0.00000
    449       8.6718      0.00000
    450       8.6889      0.00000
    451       8.7257      0.00000
    452       8.7612      0.00000
    453       8.7683      0.00000
    454       8.7798      0.00000
    455       8.7947      0.00000
    456       8.8041      0.00000
    457       8.8424      0.00000
    458       8.8479      0.00000
    459       8.8741      0.00000
    460       8.8773      0.00000
    461       8.9130      0.00000
    462       8.9457      0.00000
    463       8.9603      0.00000
    464       8.9798      0.00000
    465       9.0112      0.00000
    466       9.0168      0.00000
    467       9.0446      0.00000
    468       9.0721      0.00000
    469       9.0832      0.00000
    470       9.1012      0.00000
    471       9.1198      0.00000
    472       9.1266      0.00000
    473       9.1476      0.00000
    474       9.1696      0.00000
    475       9.1817      0.00000
    476       9.1896      0.00000
    477       9.2137      0.00000
    478       9.2266      0.00000
    479       9.2355      0.00000
    480       9.2432      0.00000
    481       9.2548      0.00000
    482       9.2597      0.00000
    483       9.2823      0.00000
    484       9.2876      0.00000
    485       9.2941      0.00000
    486       9.3092      0.00000
    487       9.3172      0.00000
    488       9.3403      0.00000
    489       9.3485      0.00000
    490       9.3530      0.00000
    491       9.3799      0.00000
    492       9.3971      0.00000
    493       9.3998      0.00000
    494       9.4197      0.00000
    495       9.4340      0.00000
    496       9.4594      0.00000
    497       9.4770      0.00000
    498       9.4850      0.00000
    499       9.5007      0.00000
    500       9.5120      0.00000
    501       9.5355      0.00000
    502       9.5489      0.00000
    503       9.5592      0.00000
    504       9.5702      0.00000
    505       9.5898      0.00000
    506       9.6152      0.00000
    507       9.6281      0.00000
    508       9.6529      0.00000
    509       9.6571      0.00000
    510       9.6715      0.00000
    511       9.6939      0.00000
    512       9.7133      0.00000
    513       9.7278      0.00000
    514       9.7470      0.00000
    515       9.7526      0.00000
    516       9.7751      0.00000
    517       9.7815      0.00000
    518       9.7979      0.00000
    519       9.8176      0.00000
    520       9.8276      0.00000
    521       9.8347      0.00000
    522       9.8477      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
 12.415 -15.125   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.125  18.446  -0.029   0.084   0.054   0.037  -0.106  -0.069
  0.023  -0.029  -8.618   0.026   0.020  10.380  -0.035  -0.026
 -0.066   0.084   0.026  -8.696  -0.053  -0.035  10.484   0.070
 -0.043   0.054   0.020  -0.053  -8.648  -0.026   0.070  10.419
 -0.029   0.037  10.380  -0.035  -0.026 -12.354   0.047   0.036
  0.083  -0.106  -0.035  10.484   0.070   0.047 -12.495  -0.095
  0.054  -0.069  -0.026   0.070  10.419   0.036  -0.095 -12.408
 total augmentation occupancy for first ion, spin component:           1
  2.918   0.521  -0.085   0.251   0.164  -0.037   0.110   0.072
  0.521   0.138  -0.081   0.235   0.152  -0.020   0.061   0.040
 -0.085  -0.081   2.210  -0.038  -0.042   0.263  -0.037  -0.030
  0.251   0.235  -0.038   2.378   0.111  -0.036   0.379   0.079
  0.164   0.152  -0.042   0.111   2.260  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.036  -0.030   0.036  -0.011  -0.009
  0.110   0.061  -0.037   0.379   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  -16778.80961-16778.79655-15967.42415    -0.00566    -0.00461    -0.00266
  Hartree  5648.21151  5648.21887  5990.59764    -0.00349    -0.00240    -0.00038
  E(xc)   -4052.79079 -4052.79090 -4048.64451    -0.00013    -0.00000    -0.00000
  Local   -2121.04743 -2121.07082 -3201.60987     0.00627     0.00683     0.00298
  n-local -2180.70936 -2180.70886 -2192.06592     0.00232    -0.00009    -0.00012
  augment  1163.43346  1163.43567  1162.82516     0.00000     0.00003     0.00001
  Kinetic 15128.82332 15128.82224 15060.35321    -0.00039     0.00027     0.00027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.86718   -38.86861   -41.94672    -0.00108     0.00003     0.00009
  in kB     -38.00716   -38.00857   -41.01857    -0.00105     0.00003     0.00009
  external pressure =      -39.01 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.950E+02 0.507E+01 0.106E+03   -.112E+03 0.425E+01 -.133E+03   0.175E+02 -.932E+01 0.270E+02   -.522E-03 -.410E-03 0.186E-03
   0.950E+02 0.265E+01 0.991E+02   -.112E+03 0.686E+01 -.125E+03   0.175E+02 -.952E+01 0.260E+02   -.678E-03 -.433E-03 -.222E-03
   0.995E+02 0.965E+01 0.110E+03   -.118E+03 -.164E+01 -.138E+03   0.189E+02 -.801E+01 0.278E+02   -.856E-03 -.197E-03 -.458E-04
   -.886E+02 -.359E+01 -.105E+03   0.106E+03 -.634E+01 0.133E+03   -.170E+02 0.993E+01 -.282E+02   0.101E-03 0.527E-04 -.289E-03
   -.980E+02 -.495E+01 -.109E+03   0.116E+03 -.419E+01 0.135E+03   -.181E+02 0.915E+01 -.259E+02   0.106E-02 0.364E-03 0.149E-03
   -.898E+02 -.626E+00 -.972E+02   0.106E+03 -.993E+01 0.124E+03   -.163E+02 0.106E+02 -.271E+02   0.337E-03 0.223E-03 0.158E-03
   -.519E+02 0.797E+02 0.106E+03   0.525E+02 -.995E+02 -.133E+03   -.656E+00 0.198E+02 0.270E+02   0.617E-03 -.249E-03 0.186E-03
   -.498E+02 0.809E+02 0.991E+02   0.503E+02 -.101E+03 -.125E+03   -.499E+00 0.199E+02 0.260E+02   0.714E-03 -.371E-03 -.223E-03
   -.581E+02 0.814E+02 0.110E+03   0.606E+02 -.102E+03 -.138E+03   -.249E+01 0.203E+02 0.278E+02   0.599E-03 -.646E-03 -.464E-04
   0.474E+02 -.749E+02 -.105E+03   -.473E+02 0.946E+02 0.133E+03   -.112E+00 -.197E+02 -.282E+02   -.971E-04 0.635E-04 -.288E-03
   0.533E+02 -.824E+02 -.109E+03   -.544E+02 0.103E+03 0.135E+03   0.112E+01 -.202E+02 -.259E+02   -.847E-03 0.738E-03 0.151E-03
   0.454E+02 -.774E+02 -.972E+02   -.444E+02 0.968E+02 0.124E+03   -.984E+00 -.194E+02 -.271E+02   -.363E-03 0.182E-03 0.160E-03
   -.431E+02 -.848E+02 0.106E+03   0.599E+02 0.953E+02 -.133E+03   -.168E+02 -.105E+02 0.270E+02   -.935E-04 0.657E-03 0.185E-03
   -.452E+02 -.836E+02 0.991E+02   0.622E+02 0.940E+02 -.125E+03   -.170E+02 -.104E+02 0.260E+02   -.364E-04 0.804E-03 -.222E-03
   -.414E+02 -.910E+02 0.110E+03   0.578E+02 0.103E+03 -.138E+03   -.164E+02 -.123E+02 0.278E+02   0.259E-03 0.842E-03 -.468E-04
   0.412E+02 0.785E+02 -.105E+03   -.583E+02 -.883E+02 0.133E+03   0.171E+02 0.974E+01 -.282E+02   -.453E-05 -.116E-03 -.289E-03
   0.447E+02 0.874E+02 -.109E+03   -.617E+02 -.984E+02 0.135E+03   0.170E+02 0.111E+02 -.259E+02   -.213E-03 -.110E-02 0.151E-03
   0.443E+02 0.780E+02 -.972E+02   -.616E+02 -.869E+02 0.124E+03   0.173E+02 0.886E+01 -.271E+02   0.253E-04 -.405E-03 0.160E-03
   -.938E+02 -.311E+01 0.104E+03   0.111E+03 -.654E+01 -.130E+03   -.170E+02 0.965E+01 0.266E+02   0.476E-03 0.261E-03 -.281E-03
   -.728E+02 0.332E+01 0.908E+02   0.881E+02 -.141E+02 -.118E+03   -.153E+02 0.108E+02 0.274E+02   0.300E-04 0.149E-03 0.605E-03
   -.927E+02 -.788E+01 0.111E+03   0.110E+03 -.109E+01 -.139E+03   -.177E+02 0.896E+01 0.275E+02   0.396E-03 0.224E-03 -.477E-03
   0.898E+02 0.248E+01 -.101E+03   -.106E+03 0.782E+01 0.128E+03   0.166E+02 -.103E+02 -.276E+02   -.108E-03 -.155E-04 0.217E-03
   0.727E+02 0.112E+01 -.117E+03   -.889E+02 0.912E+01 0.145E+03   0.161E+02 -.102E+02 -.286E+02   -.592E-05 -.235E-03 0.102E-02
   0.828E+02 -.548E+01 -.943E+02   -.977E+02 0.169E+02 0.121E+03   0.148E+02 -.114E+02 -.271E+02   0.580E-04 -.156E-03 -.239E-03
   0.496E+02 -.797E+02 0.104E+03   -.497E+02 0.992E+02 -.130E+03   0.137E+00 -.195E+02 0.266E+02   -.464E-03 0.282E-03 -.283E-03
   0.335E+02 -.647E+02 0.908E+02   -.318E+02 0.833E+02 -.118E+03   -.170E+01 -.186E+02 0.274E+02   -.147E-03 -.456E-04 0.604E-03
   0.532E+02 -.763E+02 0.111E+03   -.542E+02 0.961E+02 -.139E+03   0.109E+01 -.198E+02 0.275E+02   -.393E-03 0.231E-03 -.476E-03
   -.471E+02 0.766E+02 -.101E+03   0.464E+02 -.961E+02 0.128E+03   0.613E+00 0.196E+02 -.276E+02   0.705E-04 -.848E-04 0.219E-03
   -.373E+02 0.624E+02 -.117E+03   0.365E+02 -.815E+02 0.145E+03   0.807E+00 0.191E+02 -.286E+02   0.206E-03 0.113E-03 0.102E-02
   -.367E+02 0.745E+02 -.943E+02   0.342E+02 -.930E+02 0.121E+03   0.249E+01 0.186E+02 -.271E+02   0.106E-03 0.127E-03 -.238E-03
   0.442E+02 0.828E+02 0.104E+03   -.611E+02 -.927E+02 -.130E+03   0.168E+02 0.988E+01 0.266E+02   -.129E-04 -.543E-03 -.282E-03
   0.393E+02 0.614E+02 0.908E+02   -.563E+02 -.692E+02 -.118E+03   0.170E+02 0.783E+01 0.274E+02   0.116E-03 -.103E-03 0.604E-03
   0.395E+02 0.842E+02 0.111E+03   -.561E+02 -.950E+02 -.139E+03   0.166E+02 0.109E+02 0.275E+02   -.319E-05 -.455E-03 -.477E-03
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 -----------------------------------------------------------------------------------------------
   0.363E-03 -.682E-03 -.117E+03   0.143E-12 -.192E-12 -.256E-12   -.302E-03 0.654E-03 0.117E+03   -.295E-05 -.520E-05 0.166E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84152      0.68128      0.42107        -0.001731     -0.001761      0.000479
      2.84823      0.68216      7.32422        -0.002917     -0.003838      0.001912
      2.76703      0.63920     14.28480        -0.002298     -0.002427      0.001446
      1.90072      7.56764      6.37315        -0.002442     -0.001153      0.001547
      1.90722      7.60965     13.25284         0.004930      0.003381     -0.002703
      1.87486      7.54893     20.21042         0.000135      0.000706      0.000701
      7.54140      2.12018      0.42107         0.002400     -0.000609      0.000489
      7.53729      2.12555      7.32422         0.004772     -0.000579      0.001943
      7.61509      2.07672     14.28481         0.003239     -0.000762      0.001445
     -2.72805      6.13466      6.37315         0.002213     -0.001538      0.001549
     -2.76768      6.11929     13.25283        -0.005384      0.002593     -0.002702
     -2.69892      6.12162     20.21042        -0.000682     -0.000244      0.000698
      3.94533      5.47095      0.42107        -0.000669      0.002377      0.000477
      3.94273      5.46470      7.32423        -0.001874      0.004435      0.001919
      3.94612      5.55649     14.28480        -0.000940      0.003218      0.001434
      0.82734      2.84251      6.37315         0.000229      0.002694      0.001558
      0.86046      2.81587     13.25283         0.000461     -0.005956     -0.002727
      0.82406      2.87427     20.21042         0.000554     -0.000467      0.000691
      1.92442      7.57857      3.86955        -0.000403      0.000494     -0.000133
      1.76463      7.53635     10.74361        -0.006146     -0.002481     -0.003217
      1.94332      7.60022     17.70792        -0.001348     -0.000190     -0.000826
      2.89193      0.71624      2.92318         0.004323      0.001975      0.001959
      2.92405      0.72298      9.82819         0.005682      0.002275      0.002225
      2.96427      0.75773     16.77730         0.006270      0.001674      0.003000
     -2.74936      6.14972      3.86955        -0.000230     -0.000596     -0.000135
     -2.63289      6.03244     10.74361         0.005209     -0.004084     -0.003180
     -2.77756      6.15527     17.70791         0.000819     -0.001043     -0.000861
      7.48591      2.14636      2.92318        -0.003867      0.002768      0.001962
      7.46402      2.17082      9.82819        -0.004827      0.003782      0.002211
      7.41380      2.18828     16.77731        -0.004585      0.004574      0.003046
      0.82495      2.81652      3.86955         0.000621      0.000106     -0.000141
      0.86827      2.97604     10.74360         0.000940      0.006561     -0.003179
      0.83424      2.78933     17.70791         0.000510      0.001256     -0.000830
      3.95040      5.40981      2.92318        -0.000466     -0.004742      0.001952
      3.94017      5.37861      9.82819        -0.000869     -0.006058      0.002221
      3.95015      5.32639     16.77731        -0.001664     -0.006233      0.003014
     -0.85148      4.03383      1.67078        -0.001963      0.001875      0.002100
     -0.85715      4.03992      8.56680        -0.002451      0.003765      0.000680
     -0.83630      4.01989     15.52235        -0.000462      0.000545     -0.000052
      5.62407      4.24348      5.11020         0.001515     -0.000962      0.001735
      5.64890      4.20320     12.01207        -0.000115     -0.000804      0.000150
      5.62930      4.23700     18.95996         0.001854     -0.001880      0.001232
      1.70842      5.51809      1.67078        -0.000626     -0.002637      0.002102
      1.70598      5.51014      8.56681        -0.002038     -0.004009      0.000682
      1.71291      5.53822     15.52235        -0.000204     -0.000678     -0.000051
      3.06516      2.74884      5.11020         0.000067      0.001811      0.001735
      3.08762      2.79050     12.01206         0.000746      0.000321      0.000143
      3.06816      2.75663     18.95996         0.000720      0.002539      0.001229
     -0.85694      6.99290      1.67077         0.002595      0.000783      0.002108
     -0.84882      6.99477      8.56681         0.004476      0.000222      0.000687
     -0.87660      6.98673     15.52235         0.000690      0.000147     -0.000062
      5.63901      1.28008      5.11020        -0.001587     -0.000833      0.001737
      5.59169      1.27872     12.01207        -0.000632      0.000501      0.000145
      5.63077      1.27879     18.95996        -0.002548     -0.000670      0.001232
      5.02159      1.03409      1.63655         0.000503     -0.000391     -0.004153
      5.03750      1.03509      8.51294         0.000425      0.000472     -0.003786
      5.02282      1.01857     15.38995         0.000735     -0.000726     -0.003534
     -0.24306      7.24013      5.10199        -0.000417     -0.000274     -0.001251
     -0.30846      7.24062     12.11090         0.001715     -0.001235      0.004684
     -0.24479      7.23632     18.91612         0.000108     -0.000343      0.000992
      6.14582      3.83177      1.63654         0.000083      0.000626     -0.004154
      6.13700      3.84504      8.51292        -0.000615      0.000117     -0.003804
      6.15865      3.84062     15.38994         0.000326      0.000942     -0.003529
     -1.37253      4.44184      5.10199         0.000446     -0.000220     -0.001251
     -1.34026      4.38497     12.11091         0.000195      0.002108      0.004686
     -1.36836      4.44226     18.91612         0.000217      0.000278      0.000995
      3.16083      3.40655      1.63654        -0.000572     -0.000249     -0.004154
      3.15374      3.39227      8.51293         0.000205     -0.000600     -0.003786
      3.14676      3.41324     15.38994        -0.000972     -0.000314     -0.003523
      1.61559      4.86284      5.10199        -0.000026      0.000490     -0.001246
      1.64870      4.91923     12.11091        -0.001927     -0.000894      0.004676
      1.61315      4.86625     18.91611        -0.000351      0.000070      0.000998
     -4.77607      8.27241      1.89361        -0.000002     -0.000003      0.005073
      4.77608      8.27240      8.86142         0.000001      0.000010      0.003793
      4.77607      8.27240     15.88829         0.000002      0.000001     -0.000346
      4.77608      8.27241      5.34100         0.000000      0.000002     -0.001653
     -4.77608      8.27241     11.68364        -0.000001     -0.000002     -0.009039
     -0.00000      0.00000     19.18714        -0.000001      0.000003     -0.005286
      1.19742      2.07691      1.65934         0.002325     -0.000305      0.000143
      1.18366      2.03927      8.61868         0.002154     -0.001814     -0.001339
      1.17470      2.04380     15.43905         0.000861      0.002186     -0.000810
      3.57741      6.19744      5.13408        -0.002375     -0.000730      0.000814
      3.65106      6.37945     11.99167        -0.002644     -0.003842     -0.001220
      3.57998      6.19169     18.91762        -0.002905     -0.000751      0.000716
      2.37872      8.27095      1.65934        -0.000901      0.002166      0.000147
      7.19426      0.00544      8.61868         0.000491      0.002777     -0.001334
      2.41873      8.26784     15.43906        -0.002309     -0.000346     -0.000829
     -2.37977      8.27182      5.13408         0.001825     -0.001696      0.000808
     -2.57422      8.24461     11.99166         0.004641     -0.000382     -0.001215
      2.40001      0.00451     18.91762         0.002097     -0.002134      0.000713
     -3.57613      6.19697      1.65935        -0.001431     -0.001869      0.000143
      5.95032      6.22768      8.61868        -0.002658     -0.000958     -0.001334
     -3.59344      6.23318     15.43905         0.001454     -0.001830     -0.000813
     -1.19764      2.07555      5.13408         0.000562      0.002430      0.000810
     -1.07685      1.92076     11.99167        -0.001994      0.004211     -0.001217
      8.34825      2.07621     18.91762         0.000804      0.002892      0.000711
      0.00000      5.51494      6.88685         0.000001      0.000001     -0.002414
     -0.00000      5.51495     13.76896         0.000000     -0.000009      0.002589
      0.00000      5.51494     20.66869        -0.000002      0.000005      0.000069
      4.77607      2.75746      6.83902         0.000000      0.000002     -0.001900
      4.77607      2.75748     13.67984        -0.000000     -0.000002     -0.000087
      4.77608      2.75747     20.64237        -0.000005      0.000001     -0.000057
      4.77608      2.75747      3.40155        -0.000003     -0.000002     -0.002988
      4.77607      2.75747     10.29851         0.000009     -0.000002     -0.003659
      4.77608      2.75748     17.17111        -0.000000     -0.000006     -0.001493
     -0.00000      5.51494      3.39095        -0.000001     -0.000002      0.000664
     -0.00001      5.51493     10.33159         0.000003      0.000003      0.001673
     -0.00000      5.51494     17.18617         0.000008     -0.000006      0.001586
      3.66959      0.25003      1.66380         0.000374      0.000315     -0.000435
      3.68664      0.25212      8.56510         0.000955     -0.000532      0.000187
      3.66616      0.24813     15.48391        -0.000383     -0.000008     -0.000367
      1.11054      8.02207      5.12095        -0.000359      0.000328      0.000824
      1.03838      8.01947     12.02978         0.000735      0.001063     -0.000452
      1.10639      8.02265     18.94498         0.000084      0.000831     -0.000088
      7.50084      3.05293      1.66380        -0.000469      0.000155     -0.000446
      7.49050      3.06665      8.56510         0.000010      0.001090      0.000214
      7.50420      3.05094     15.48391         0.000133     -0.000295     -0.000429
     -2.72651      5.22312      5.12095        -0.000106     -0.000483      0.000817
     -2.68817      5.16194     12.02978        -0.001292      0.000085     -0.000488
     -2.72494      5.21925     18.94498        -0.000716     -0.000369     -0.000054
      3.15782      4.96944      1.66380         0.000094     -0.000477     -0.000433
      3.15110      4.95363      8.56510        -0.000946     -0.000526      0.000187
      3.15787      4.97336     15.48390         0.000136      0.000327     -0.000371
      1.61598      3.29962      5.12095         0.000454      0.000141      0.000817
      1.64979      3.36341     12.02978         0.000558     -0.001173     -0.000463
      1.61855      3.30293     18.94498         0.000654     -0.000472     -0.000083
      4.77608      8.27240      6.32116        -0.000001      0.000002     -0.000882
      4.77608      8.27241     16.86530        -0.000002     -0.000001      0.000223
     -4.77608      8.27241     20.16520        -0.000003      0.000000     -0.004143
     -4.77608      8.27241      2.87232        -0.000000      0.000001      0.003513
     -4.77607      8.27240      9.88311        -0.000001      0.000001      0.005296
 -----------------------------------------------------------------------------------
    total drift:                                0.000058     -0.000033     -0.006720


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.00470891 eV

  energy  without entropy=     -926.00470891  energy(sigma->0) =     -926.00470891
 
 d Force = 0.2571927E-03[ 0.210E-03, 0.304E-03]  d Energy = 0.2599349E-03-0.274E-05
 d Force =-0.3987818E+00[-0.400E+00,-0.397E+00]  d Ewald  =-0.3987801E+00-0.167E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.86718     -0.00108      0.00009
     -0.00108    -38.86861      0.00003
      0.00009      0.00003    -41.94672
  FORCES: max atom, RMS     0.009039    0.003558
  FORCE total and by dimension    0.040728    0.009039
  Stress total and by dimension   69.144441   41.946719
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.320E-04   g(Stress)= 0.000E+00

 retain information from N=  7 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  37.1668
 eigenvalue spectrum of G is115.4464115.4464 11.5003 11.5003  2.6154  2.6154  1.0431


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   11.73: real time   11.79
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    67150. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24625. 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):      135.912
                            User time (sec):      127.804
                          System time (sec):        8.109
                         Elapsed time (sec):      136.349
  
                   Maximum memory used (kb):      130904.
                   Average memory used (kb):           0.
  
                          Minor page faults:        68794
                          Major page faults:            0
                 Voluntary context switches:         4056
