 vasp.5.3.5 31Mar14 (build Feb 15 2017 00:18:04) complex                        
  
 executed on             LinuxIFC date 2017.08.12  15:32:09
 running on  432 total cores
 distrk:  each k-point on  216 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,   18 groups


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


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

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

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

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

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

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

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

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

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

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

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

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

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


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


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

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

 
 
 KPOINTS: Automatic mesh                          

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


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    522
   number of dos      NEDOS =   1000   number of ions     NIONS =    131
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 573440
   max r-space proj   IRMAX =   7891   max aug-charges    IRDMAX=  16896
   dimension x,y,z NGX =    64 NGY =   64 NGZ =  140
   dimension x,y,z NGXF=   128 NGYF=  128 NGZF=  280
   support grid    NGXF=   128 NGYF=  128 NGZF=  280
   ions per type =              78  30  18   5
 NGX,Y,Z   is equivalent  to a cutoff of  11.14, 11.14, 11.22 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  22.28, 22.28, 22.45 a.u.


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

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

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

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.51        84.40
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.322625  2.499399 23.801171  1.749337
  Thomas-Fermi vector in A             =   2.452292
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      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) 
   0.33904714  0.08253711  0.02069274
   0.33938344  0.08313796  0.35378884
   0.35218328  0.08927922  0.68587584
   0.65587030  0.91440225  0.30775415
   0.64971872  0.91608780  0.64096897
   0.64633149  0.90990781  0.97543065
   0.91746241  0.25650990  0.02069244
   0.91686250  0.25624532  0.35378886
   0.91071808  0.26290379  0.68587596
   0.08559944  0.74146840  0.30775404
   0.08391506  0.73362814  0.64096954
   0.09009275  0.73642226  0.97543087
   0.74349040  0.66095293  0.02069232
   0.74375510  0.66061780  0.35378892
   0.73709555  0.64781519  0.68587568
   0.25853209  0.34413020  0.30775393
   0.26636962  0.35028463  0.64096953
   0.26357763  0.35367155  0.97543106
   0.66034730  0.91674798  0.18722262
   0.64934005  0.91559201  0.51980426
   0.66842646  0.92142517  0.85523347
   0.34514072  0.08622008  0.14118819
   0.34662465  0.08657539  0.47428831
   0.33447713  0.08083615  0.80616600
   0.08325358  0.74359908  0.18722252
   0.08440970  0.73374955  0.51980448
   0.07857327  0.74700288  0.85523378
   0.91377962  0.25891866  0.14118793
   0.91342546  0.26004859  0.47428807
   0.91915999  0.25363993  0.80616608
   0.25640192  0.33965420  0.18722239
   0.26625085  0.35065893  0.51980459
   0.25299696  0.33157109  0.85523388
   0.74108149  0.65486104  0.14118781
   0.73995100  0.65337661  0.47428803
   0.74635953  0.66552464  0.80616561
   0.15433722  0.48742005  0.08087168
   0.15435737  0.48682429  0.41346822
   0.15497541  0.48563248  0.74691357
   0.84555867  0.51309836  0.24717615
   0.84623360  0.50649300  0.58032861
   0.84503943  0.51334157  0.91499925
   0.51257989  0.66691676  0.08087156
   0.51317524  0.66753220  0.41346823
   0.51436684  0.66934617  0.74691238
   0.48690281  0.33246069  0.24717614
   0.49350932  0.33974481  0.58032924
   0.48665678  0.33169615  0.91499961
   0.33308417  0.84566264  0.08087155
   0.33246830  0.84564301  0.41346832
   0.33065556  0.84502147  0.74691297
   0.66753976  0.15444211  0.24717617
   0.66025627  0.15376613  0.58032893
   0.66830002  0.15495935  0.91499933
   0.58769384  0.12520104  0.07969768
   0.58818047  0.12467092  0.41190826
   0.58789921  0.12317324  0.75113637
   0.41257875  0.87514409  0.24623745
   0.40478161  0.87370805  0.58033953
   0.41231267  0.87635461  0.90982621
   0.87479931  0.46249231  0.07969807
   0.87532952  0.46350986  0.41190838
   0.87682467  0.46472656  0.75113660
   0.12485590  0.53743368  0.24623757
   0.12628989  0.53107093  0.58033822
   0.12364367  0.53595745  0.90982527
   0.53750857  0.41230691  0.07969789
   0.53649072  0.41181934  0.41190807
   0.53527216  0.41210121  0.75113688
   0.46256640  0.58742192  0.24623767
   0.46892551  0.59521941  0.58033900
   0.46404351  0.58768605  0.90982534
   0.00000064  0.00000005  0.09111181
   0.00000050  0.99999996  0.42974683
   0.99999931  0.99999961  0.72523499
   0.00000089  0.00000022  0.25824876
   0.00000031  0.99999922  0.57967721
   0.00000099  0.00000104  0.93200055
   0.25141926  0.25178002  0.08004143
   0.24883097  0.24829720  0.41609199
   0.24590770  0.24482383  0.74473476
   0.74891825  0.74903532  0.24780457
   0.76443791  0.76795279  0.58034085
   0.75254994  0.75283335  0.91249682
   0.74822055  0.99963817  0.08004135
   0.75170338  0.00053371  0.41609213
   0.75517363  0.00108243  0.74473477
   0.25096558  0.99988267  0.24780464
   0.23204728  0.99648513  0.58034087
   0.24716798  0.99971697  0.91249723
   0.00036191  0.74858186  0.08004128
   0.99946645  0.75116937  0.41609202
   0.99891567  0.75409082  0.74473470
   0.00011780  0.25108198  0.24780461
   0.00351309  0.23555993  0.58034108
   0.00028270  0.24745103  0.91249698
   0.33333380  0.66666700  0.33204282
   0.33332970  0.66666459  0.66266715
   0.33333237  0.66666489  0.99586063
   0.66666706  0.33333313  0.33073504
   0.66666665  0.33333439  0.66305818
   0.66666699  0.33333304  0.99642422
   0.66666664  0.33333301  0.16455950
   0.66666627  0.33333328  0.49843062
   0.66666460  0.33333182  0.83111536
   0.33333368  0.66666667  0.16336797
   0.33333321  0.66666711  0.49770162
   0.33333370  0.66666671  0.82718321
   0.39898974  0.03023539  0.08061405
   0.39964479  0.03045029  0.41379999
   0.39960406  0.03025945  0.74710150
   0.60125512  0.96971851  0.24737753
   0.59285229  0.96939371  0.58038127
   0.60071440  0.96996470  0.91360080
   0.96976444  0.36875329  0.08061408
   0.96955020  0.36919429  0.41380000
   0.96973716  0.36934356  0.74710174
   0.03028243  0.63153643  0.24737747
   0.03060662  0.62345822  0.58038099
   0.03003422  0.63074977  0.91360060
   0.63124702  0.60101107  0.08061389
   0.63080566  0.60035582  0.41379991
   0.63065544  0.60039649  0.74710136
   0.36846409  0.39874560  0.24737749
   0.37654094  0.40714874  0.58038131
   0.36925018  0.39928451  0.91360079
   0.00000041  0.00000017  0.30548367
   0.99999940  0.99999919  0.67689962
   0.00000056  0.00000070  0.97917054
   0.00000037  1.00000000  0.13831970
   0.00000052  0.00000002  0.47796178
 
 position of ions in cartesian coordinates  (Angst):
   2.84442761  0.68278086  0.42905458
   2.84477031  0.68775128  7.33565255
   2.93770525  0.73855436 14.22132716
   1.89771903  7.56431048  6.38114401
   1.83090783  7.57825402 13.29020339
   1.82806864  7.52713061 20.22511601
   7.53863318  2.12195506  0.42904846
   7.53416636  2.11976636  7.33565305
   7.44367254  2.17484799 14.22132978
  -2.72365186  6.13373069  6.38114162
  -2.70229559  6.06887287 13.29021533
  -2.65663027  6.09198696 20.22512066
   3.94517372  5.46767372  0.42904602
   3.94930276  5.46490142  7.33565431
   3.94683597  5.35899294 14.22132391
   0.82594620  2.84678614  6.38113948
   0.87141754  2.89769811 13.29021501
   0.82857179  2.92571611 20.22512451
   1.92928063  7.58371529  3.88197683
   1.82965866  7.57415265 10.77790759
   1.98411538  7.62240695 17.73288156
   2.88504435  0.71324787  2.92747371
   2.89752199  0.71618716  9.83415481
   2.80889812  0.66870982 16.71548968
  -2.75623611  6.15135657  3.88197476
  -2.69815055  6.06987721 10.77791233
  -2.81719997  6.17951419 17.73288806
   7.49195012  2.14188139  2.92746835
   7.48317046  2.15122858  9.83414982
   7.56855585  2.09821352 16.71549131
   0.82697627  2.80975884  3.88197206
   0.86849523  2.90079452 10.77791455
   0.83305710  2.74289208 17.73289002
   3.95125875  5.41727915  2.92746570
   3.94754994  5.40499931  9.83414911
   3.95074526  5.50549281 16.71548153
  -0.85370298  4.03213853  1.67683789
  -0.85066511  4.02721020  8.57307762
  -0.83906936  4.01735105 15.48691717
   5.62631084  4.24456009  5.12508645
   5.66430554  4.18991782 12.03285294
   5.62018934  4.24657205 18.97209804
   1.71099662  5.51700900  1.67683554
   1.71374417  5.52210017  8.57307788
   1.71646285  5.53710606 15.48689239
   3.06311359  2.75025116  5.12508622
   3.09143045  2.81050839 12.03286592
   3.06441488  2.74392662 18.97210564
  -0.85727884  6.99566818  1.67683532
  -0.86306796  6.99550578  8.57307971
  -0.87741496  6.99036416 15.48690469
   5.63881656  1.27760852  5.12508674
   5.57247215  1.27201652 12.03285955
   5.64360837  1.28188729 18.97209985
   5.01577355  1.03571435  1.65249554
   5.02295381  1.03132901  8.54073255
   5.02742020  1.01893953 15.57447507
  -0.23873990  7.23955088  5.10562282
  -0.30636071  7.22767134 12.03307929
  -0.24706298  7.24956474 18.86483754
   6.14732044  3.82592611  1.65250359
   6.14752512  3.83434370  8.54073509
   6.15599604  3.84440874 15.57447977
  -1.37418216  4.44587182  5.10562533
  -1.33009553  4.39323651 12.03305211
  -1.37871099  4.43365986 18.86481799
   3.16515592  3.41077187  1.65249989
   3.15776191  3.40673845  8.54072862
   3.14477576  3.40907024 15.57448554
   1.61293357  4.85939509  5.10562738
   1.63643538  4.92389908 12.03306826
   1.62578167  4.86158008 18.86481937
   0.00000585  0.00000043  1.88916241
  -4.77607325  8.27240985  8.91060734
   4.77607351  8.27240694 15.03742156
   0.00000740  0.00000182  5.35467187
  -4.77607155  8.27240372 12.01934644
   0.00000446  0.00000864 19.32461242
   1.19907507  2.08282761  1.65962300
   1.19098549  2.05401628  8.62748037
   1.17965107  2.02528315 15.44174041
   3.57633298  6.19632739  5.13811644
   3.63422789  6.35282044 12.03310661
   3.59288380  6.22774625 18.92021137
   2.37276963  8.26941697  1.65962144
   7.17783929  0.00441506  8.62748328
   7.20836693  0.00895428 15.44174075
  -2.37825541  8.27143955  5.13811772
  -2.54273901  8.24333370 12.03310714
  -2.41373926  8.27006884 18.92021978
  -3.57182846  6.19257614  1.65962006
   5.95941626  6.21398112  8.62748097
   5.94020196  6.23814856 15.44173915
  -1.19806189  2.07705310  5.13811728
  -1.09149508  1.94864837 12.03311135
  -1.17914512  2.04701645 18.92021474
   0.00000286  5.51494287  6.88475871
  -0.00002477  5.51492291 13.74010551
  -0.00000073  5.51492536 20.64872247
   4.77608295  2.75746835  6.85764239
   4.77607300  2.75747875 13.74821335
   4.77608273  2.75746760 20.66040828
   4.77607955  2.75746739  3.41206720
   4.77607465  2.75746960 10.33473482
   4.77606566  2.75745756 17.23280347
   0.00000324  5.51494013  3.38736145
  -0.00000330  5.51494375 10.31961930
   0.00000334  5.51494044 17.15127203
   3.66680586  0.25011952  1.67149604
   3.67203660  0.25189730  8.57995671
   3.67255899  0.25031860 15.49081384
   1.11183152  8.02190925  5.12926195
   1.03311769  8.01922233 12.03394476
   1.10549065  8.02394586 18.94310191
   7.50214709  3.05047844  1.67149674
   7.49799443  3.05412658  8.57995698
   7.49906728  3.05536142 15.49081880
  -2.72700489  5.22432838  5.12926065
  -2.68532604  5.15750211 12.03393892
  -2.72561863  5.21782079 18.94309771
   3.15929440  4.97181011  1.67149269
   3.15820803  4.96638959  8.57995512
   3.15657886  4.96672603 15.49081094
   1.61518640  3.29858716  5.12926097
   1.65220379  3.36810133 12.03394552
   1.62012144  3.30304527 18.94310169
   0.00000310  0.00000144  6.33406660
   4.77607639  8.27240346 14.03520939
   0.00000205  0.00000578 20.30266100
  -4.77607466  8.27241011  2.86799670
   0.00000484  0.00000020  9.91032259
 


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


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

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

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

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

 real space projection operators:
  total allocation   :      61206.22 KBytes
  max/ min on nodes  :       5726.53       4774.88


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


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

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

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


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


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


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


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

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


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


    POTLOK:  cpu time    0.03: real time    0.04
    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    0.00
    --------------------------------------------
      LOOP:  cpu time    1.76: real time    1.77

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

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

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


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




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


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

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

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

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


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




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


     EDDAV:  cpu time    2.04: 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) :-0.6752221E+03  (-0.6726494E+03)
 number of electron     863.0000000 magnetization 
 augmentation part      863.0000000 magnetization 

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

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


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




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


     EDDAV:  cpu time    2.72: real time    2.72
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.72: real time    2.73

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

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

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


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




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


     EDDAV:  cpu time    2.54: real time    2.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.59: real time    2.60

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

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

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

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


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    1.26

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

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

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

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

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


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




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


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

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17300.65273409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3630.35277434
  PAW double counting   =     86856.47506303   -86787.44855651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8115.19228174
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.40404420 eV

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


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17224.66779689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3625.92388827
  PAW double counting   =    100033.64305143  -100024.75345275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8126.52926384
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.32188302 eV

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


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.96: real time    0.97
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.52

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17276.56027057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3629.75585242
  PAW double counting   =    102103.55134132  -102104.10136183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8068.74001160
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.03275951 eV

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


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.07: real time    1.07
    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    1.61: real time    1.62

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17313.45424273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.37882970
  PAW double counting   =    102852.54825506  -102855.64667668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8031.99782767
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.10997157 eV

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


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.00: real time    1.01
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.55

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17302.04600117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.40446322
  PAW double counting   =    102322.32312066  -102322.06425462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8045.79395002
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.11493116 eV

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


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.18: 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    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.72: real time    1.73

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17309.02553893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82307020
  PAW double counting   =    102329.45015408  -102327.82541024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.60481045
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12084458 eV

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


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.25: 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    1.80: real time    1.80

 eigenvalue-minimisations  :  7191
 total energy-change (2. order) :-0.1820258E-02  (-0.2252364E-02)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8908445 magnetization 

 Broyden mixing:
  rms(total) = 0.55360E-02    rms(broyden)= 0.55256E-02
  rms(prec ) = 0.58591E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6559
  3.5489  2.5510  2.4245  0.9752  0.9752  0.7982  0.9871  0.9871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17312.87553142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.03760182
  PAW double counting   =    102446.32603778  -102443.20090172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.47156205
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12266484 eV

  energy without entropy =     -926.12266484  energy(sigma->0) =     -926.12266484


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




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


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

 eigenvalue-minimisations  :  7500
 total energy-change (2. order) :-0.6585025E-03  (-0.7837930E-03)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8642362 magnetization 

 Broyden mixing:
  rms(total) = 0.30741E-02    rms(broyden)= 0.30658E-02
  rms(prec ) = 0.31905E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6921
  4.2804  2.7528  2.3466  1.2588  0.9871  0.9871  0.9255  0.9255  0.7655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17314.16970938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11463376
  PAW double counting   =    102463.00405802  -102459.46670656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.66728994
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12332334 eV

  energy without entropy =     -926.12332334  energy(sigma->0) =     -926.12332334


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 14
  RMM-DIIS:  cpu time    1.26: real time    1.27
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.80: real time    1.82

 eigenvalue-minimisations  :  7469
 total energy-change (2. order) :-0.2098544E-03  (-0.2280799E-03)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8547762 magnetization 

 Broyden mixing:
  rms(total) = 0.10239E-02    rms(broyden)= 0.10198E-02
  rms(prec ) = 0.10941E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6789
  4.1656  2.8141  2.3611  1.7673  0.9820  0.9820  1.0364  1.0364  0.8919  0.7525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17314.49023228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.12135446
  PAW double counting   =    102465.46915271  -102461.39999898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.88549987
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12353320 eV

  energy without entropy =     -926.12353320  energy(sigma->0) =     -926.12353320


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




----------------------------------------- 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    1.25
    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  :  7289
 total energy-change (2. order) :-0.7122164E-04  (-0.8208858E-04)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8475470 magnetization 

 Broyden mixing:
  rms(total) = 0.14947E-02    rms(broyden)= 0.14931E-02
  rms(prec ) = 0.15612E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6950
  4.7461  2.8707  2.2217  2.2217  1.3469  0.9760  0.9760  0.9526  0.9526  0.7894
  0.5914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17314.40853155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11825140
  PAW double counting   =    102470.52824648  -102466.44638297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.97687854
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12360442 eV

  energy without entropy =     -926.12360442  energy(sigma->0) =     -926.12360442


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




----------------------------------------- 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
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 12
  RMM-DIIS:  cpu time    1.23: real time    1.24
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.78: real time    1.78

 eigenvalue-minimisations  :  7212
 total energy-change (2. order) :-0.1952746E-04  (-0.1825922E-04)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8455463 magnetization 

 Broyden mixing:
  rms(total) = 0.43912E-03    rms(broyden)= 0.43820E-03
  rms(prec ) = 0.47888E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7075
  4.5192  2.9994  2.6128  2.2930  1.8064  0.9776  0.9776  0.9690  0.9690  0.9116
  0.8106  0.6439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17314.46148326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11788082
  PAW double counting   =    102471.43600070  -102467.18112621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.09658676
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12362394 eV

  energy without entropy =     -926.12362394  energy(sigma->0) =     -926.12362394


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.20: real time    1.21
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.74: real time    1.75

 eigenvalue-minimisations  :  6874
 total energy-change (2. order) :-0.8585484E-05  (-0.9295342E-05)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8431890 magnetization 

 Broyden mixing:
  rms(total) = 0.69779E-03    rms(broyden)= 0.69750E-03
  rms(prec ) = 0.73169E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7254
  5.1499  3.1017  2.7201  2.3666  1.9404  0.9748  0.9748  1.0200  1.0200  1.0069
  0.8230  0.7598  0.5725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17314.49937467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.12184852
  PAW double counting   =    102473.06602026  -102468.81634610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.05747130
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12363253 eV

  energy without entropy =     -926.12363253  energy(sigma->0) =     -926.12363253


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




----------------------------------------- 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    1.13: real time    1.14
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.67: real time    1.68

 eigenvalue-minimisations  :  5967
 total energy-change (2. order) :-0.4825575E-05  (-0.2137224E-05)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8425173 magnetization 

 Broyden mixing:
  rms(total) = 0.23723E-03    rms(broyden)= 0.23708E-03
  rms(prec ) = 0.25561E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7098
  4.9211  3.4853  2.7265  2.4216  1.9887  1.4670  0.9822  0.9822  0.9973  0.9488
  0.9488  0.7956  0.6987  0.5733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17314.55480434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.12395279
  PAW double counting   =    102473.06045141  -102468.73677487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.07815311
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12363736 eV

  energy without entropy =     -926.12363736  energy(sigma->0) =     -926.12363736


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




----------------------------------------- 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    0.90: 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  :  4493
 total energy-change (2. order) :-0.6961491E-06  (-0.1004023E-05)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8425183 magnetization 

 Broyden mixing:
  rms(total) = 0.14465E-03    rms(broyden)= 0.14456E-03
  rms(prec ) = 0.15060E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6557
  5.2776  3.5437  2.7626  2.3654  2.0429  1.4588  0.9830  0.9830  0.9996  0.9390
  0.9390  0.8048  0.6748  0.5304  0.5304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17314.50677618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.12091767
  PAW double counting   =    102472.17343383  -102467.86105356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.11185058
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12363805 eV

  energy without entropy =     -926.12363805  energy(sigma->0) =     -926.12363805


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




----------------------------------------- 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    0.89: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.44

 eigenvalue-minimisations  :  4116
 total energy-change (2. order) :-0.1319640E-05  (-0.7463980E-06)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8425150 magnetization 

 Broyden mixing:
  rms(total) = 0.90426E-04    rms(broyden)= 0.90235E-04
  rms(prec ) = 0.95272E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6431
  5.6238  3.6734  2.8090  2.3591  2.0020  1.5723  0.9791  0.9791  1.0066  0.8610
  0.8605  0.8605  0.7897  0.7897  0.6341  0.4893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17314.51852038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.12134234
  PAW double counting   =    102472.50973156  -102468.17985522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.11802843
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12363937 eV

  energy without entropy =     -926.12363937  energy(sigma->0) =     -926.12363937


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




----------------------------------------- Iteration    1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.63: real time    0.64
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  2884
 total energy-change (2. order) :-0.2650631E-06  (-0.9005532E-07)
 number of electron     864.0000126 magnetization 
 augmentation part      122.8425150 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49494.16768732
  -Hartree energ DENC   =    -17314.53433916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.12225925
  PAW double counting   =    102472.68771869  -102468.34781364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.11315554
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.12363964 eV

  energy without entropy =     -926.12363964  energy(sigma->0) =     -926.12363964


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.7474       2 -71.5023       3 -71.3454       4 -71.6085       5 -71.2401
       6 -71.6783       7 -71.7474       8 -71.5023       9 -71.3454      10 -71.6085
      11 -71.2401      12 -71.6783      13 -71.7473      14 -71.5023      15 -71.3454
      16 -71.6085      17 -71.2401      18 -71.6783      19 -71.7061      20 -71.2436
      21 -71.6276      22 -71.7255      23 -71.3526      24 -71.4911      25 -71.7061
      26 -71.2436      27 -71.6276      28 -71.7255      29 -71.3526      30 -71.4911
      31 -71.7061      32 -71.2436      33 -71.6276      34 -71.7255      35 -71.3526
      36 -71.4911      37 -71.9668      38 -71.6704      39 -71.6852      40 -71.9067
      41 -71.4127      42 -71.9160      43 -71.9668      44 -71.6704      45 -71.6852
      46 -71.9067      47 -71.4127      48 -71.9160      49 -71.9668      50 -71.6704
      51 -71.6853      52 -71.9067      53 -71.4127      54 -71.9160      55 -71.9697
      56 -71.6503      57 -71.6475      58 -71.8943      59 -71.3485      60 -71.8863
      61 -71.9697      62 -71.6503      63 -71.6475      64 -71.8943      65 -71.3485
      66 -71.8863      67 -71.9697      68 -71.6503      69 -71.6475      70 -71.8943
      71 -71.3485      72 -71.8863      73 -71.4823      74 -70.7871      75 -70.6560
      76 -71.3895      77 -68.8042      78 -71.3061      79 -44.9136      80 -44.5640
      81 -44.5570      82 -44.8127      83 -43.9601      84 -44.8195      85 -44.9136
      86 -44.5640      87 -44.5570      88 -44.8126      89 -43.9601      90 -44.8194
      91 -44.9135      92 -44.5640      93 -44.5570      94 -44.8127      95 -43.9601
      96 -44.8195      97 -45.0046      98 -44.6476      99 -45.2151     100 -44.9216
     101 -44.7657     102 -45.0869     103 -45.1561     104 -44.7038     105 -44.9611
     106 -45.1017     107 -44.6482     108 -44.9650     109 -86.7940     110 -86.4862
     111 -86.4857     112 -86.7214     113 -86.2525     114 -86.7202     115 -86.7940
     116 -86.4862     117 -86.4857     118 -86.7214     119 -86.2525     120 -86.7202
     121 -86.7940     122 -86.4862     123 -86.4857     124 -86.7214     125 -86.2525
     126 -86.7202     127 -36.1038     128 -34.6370     129 -35.9915     130 -36.2024
     131 -34.8680
 
 
 
 E-fermi :   3.2581     XC(G=0): -10.0067     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3218      2.00000
      2     -36.2716      2.00000
      3     -36.2208      2.00000
      4     -36.2086      2.00000
      5     -36.1191      2.00000
      6     -36.0882      2.00000
      7     -36.0822      2.00000
      8     -36.0432      2.00000
      9     -36.0397      2.00000
     10     -36.0371      2.00000
     11     -36.0371      2.00000
     12     -35.9446      2.00000
     13     -35.9416      2.00000
     14     -35.9416      2.00000
     15     -35.9406      2.00000
     16     -35.9379      2.00000
     17     -35.9379      2.00000
     18     -35.8768      2.00000
     19     -35.8188      2.00000
     20     -35.7753      2.00000
     21     -35.7597      2.00000
     22     -35.6905      2.00000
     23     -35.6875      2.00000
     24     -35.6875      2.00000
     25     -35.6820      2.00000
     26     -35.6786      2.00000
     27     -35.6786      2.00000
     28     -35.1008      2.00000
     29     -35.0941      2.00000
     30     -35.0941      2.00000
     31     -18.5497      2.00000
     32     -18.5030      2.00000
     33     -18.5030      2.00000
     34     -18.4584      2.00000
     35     -18.4217      2.00000
     36     -18.4098      2.00000
     37     -18.4098      2.00000
     38     -18.3500      2.00000
     39     -18.3500      2.00000
     40     -18.2271      2.00000
     41     -18.2172      2.00000
     42     -18.1627      2.00000
     43     -18.1627      2.00000
     44     -18.1562      2.00000
     45     -18.1562      2.00000
     46     -18.0182      2.00000
     47     -17.9180      2.00000
     48     -17.9180      2.00000
     49     -17.7411      2.00000
     50     -17.5664      2.00000
     51     -17.5116      2.00000
     52     -17.4773      2.00000
     53     -17.4773      2.00000
     54     -17.4476      2.00000
     55     -17.4350      2.00000
     56     -17.4168      2.00000
     57     -17.4168      2.00000
     58     -17.3667      2.00000
     59     -17.3601      2.00000
     60     -17.3601      2.00000
     61     -17.3167      2.00000
     62     -17.3065      2.00000
     63     -17.3065      2.00000
     64     -17.2910      2.00000
     65     -17.2910      2.00000
     66     -17.2881      2.00000
     67     -17.2619      2.00000
     68     -17.2619      2.00000
     69     -17.2537      2.00000
     70     -17.2329      2.00000
     71     -17.2205      2.00000
     72     -17.1960      2.00000
     73     -17.1960      2.00000
     74     -17.1816      2.00000
     75     -17.1816      2.00000
     76     -17.1476      2.00000
     77     -17.1425      2.00000
     78     -17.1425      2.00000
     79     -17.1373      2.00000
     80     -17.1342      2.00000
     81     -17.1342      2.00000
     82     -17.1179      2.00000
     83     -17.0943      2.00000
     84     -17.0943      2.00000
     85     -17.0882      2.00000
     86     -17.0882      2.00000
     87     -17.0665      2.00000
     88     -17.0665      2.00000
     89     -17.0532      2.00000
     90     -17.0532      2.00000
     91     -17.0312      2.00000
     92     -17.0224      2.00000
     93     -17.0099      2.00000
     94     -17.0028      2.00000
     95     -17.0028      2.00000
     96     -16.9937      2.00000
     97     -16.9526      2.00000
     98     -16.9526      2.00000
     99     -16.9477      2.00000
    100     -16.9383      2.00000
    101     -16.9383      2.00000
    102     -16.9376      2.00000
    103     -16.8997      2.00000
    104     -16.8945      2.00000
    105     -16.8945      2.00000
    106     -16.8753      2.00000
    107     -16.8753      2.00000
    108     -16.8666      2.00000
    109     -16.8576      2.00000
    110     -16.8576      2.00000
    111     -16.8410      2.00000
    112     -16.8410      2.00000
    113     -16.8269      2.00000
    114     -16.8146      2.00000
    115     -16.8146      2.00000
    116     -16.8052      2.00000
    117     -16.8052      2.00000
    118     -16.7936      2.00000
    119     -16.7812      2.00000
    120     -16.7812      2.00000
    121     -16.7347      2.00000
    122     -16.6956      2.00000
    123     -16.6956      2.00000
    124     -16.6680      2.00000
    125     -16.6177      2.00000
    126     -16.6177      2.00000
    127     -16.6102      2.00000
    128     -16.5798      2.00000
    129     -16.5798      2.00000
    130     -16.3803      2.00000
    131     -16.2833      2.00000
    132     -16.2833      2.00000
    133     -16.2684      2.00000
    134     -16.2669      2.00000
    135     -16.2669      2.00000
    136     -16.2199      2.00000
    137     -16.0851      2.00000
    138     -16.0851      2.00000
    139     -15.7551      2.00000
    140     -15.6472      2.00000
    141     -15.6472      2.00000
    142     -15.5668      2.00000
    143     -15.5598      2.00000
    144     -15.5598      2.00000
    145     -15.5422      2.00000
    146     -15.5422      2.00000
    147     -15.5157      2.00000
    148     -15.4659      2.00000
    149     -15.4524      2.00000
    150     -15.4524      2.00000
    151     -15.4311      2.00000
    152     -15.4311      2.00000
    153     -15.4174      2.00000
    154     -15.3961      2.00000
    155     -15.3961      2.00000
    156     -15.3924      2.00000
    157     -15.3511      2.00000
    158     -15.3271      2.00000
    159     -15.3271      2.00000
    160     -15.3124      2.00000
    161     -15.3124      2.00000
    162     -15.3026      2.00000
    163     -15.2938      2.00000
    164     -15.2837      2.00000
    165     -15.2837      2.00000
    166     -15.2773      2.00000
    167     -15.2773      2.00000
    168     -15.2591      2.00000
    169     -15.2295      2.00000
    170     -15.2295      2.00000
    171     -15.2124      2.00000
    172     -15.1514      2.00000
    173     -15.1514      2.00000
    174     -15.1421      2.00000
    175     -15.1171      2.00000
    176     -15.1171      2.00000
    177     -15.0865      2.00000
    178     -15.0849      2.00000
    179     -15.0731      2.00000
    180     -15.0731      2.00000
    181     -15.0580      2.00000
    182     -15.0182      2.00000
    183     -15.0106      2.00000
    184     -15.0106      2.00000
    185     -14.9774      2.00000
    186     -14.9774      2.00000
    187     -14.9575      2.00000
    188     -14.9439      2.00000
    189     -14.8798      2.00000
    190     -14.8443      2.00000
    191     -14.8443      2.00000
    192     -14.8227      2.00000
    193     -14.8227      2.00000
    194     -14.8214      2.00000
    195     -14.7967      2.00000
    196     -14.2938      2.00000
    197     -14.1596      2.00000
    198     -10.9504      2.00000
    199      -5.4762      2.00000
    200      -5.2811      2.00000
    201      -5.1652      2.00000
    202      -5.1629      2.00000
    203      -5.1629      2.00000
    204      -5.0411      2.00000
    205      -5.0411      2.00000
    206      -5.0306      2.00000
    207      -5.0306      2.00000
    208      -5.0056      2.00000
    209      -4.9364      2.00000
    210      -4.8282      2.00000
    211      -4.8282      2.00000
    212      -4.7957      2.00000
    213      -4.7957      2.00000
    214      -4.6822      2.00000
    215      -4.5800      2.00000
    216      -4.5800      2.00000
    217      -3.2845      2.00000
    218      -3.2780      2.00000
    219      -3.2780      2.00000
    220      -3.2583      2.00000
    221      -3.1853      2.00000
    222      -3.1853      2.00000
    223      -3.1645      2.00000
    224      -3.1645      2.00000
    225      -3.1224      2.00000
    226      -3.1149      2.00000
    227      -2.9963      2.00000
    228      -2.9901      2.00000
    229      -2.9901      2.00000
    230      -2.9655      2.00000
    231      -2.9655      2.00000
    232      -2.9652      2.00000
    233      -2.9109      2.00000
    234      -2.8887      2.00000
    235      -2.8887      2.00000
    236      -2.8683      2.00000
    237      -2.8237      2.00000
    238      -2.8097      2.00000
    239      -2.8097      2.00000
    240      -2.8071      2.00000
    241      -2.7968      2.00000
    242      -2.7968      2.00000
    243      -2.7729      2.00000
    244      -2.6974      2.00000
    245      -2.6974      2.00000
    246      -2.6922      2.00000
    247      -2.6922      2.00000
    248      -2.6685      2.00000
    249      -2.6685      2.00000
    250      -2.6607      2.00000
    251      -2.6212      2.00000
    252      -2.6183      2.00000
    253      -2.6183      2.00000
    254      -2.6020      2.00000
    255      -2.5830      2.00000
    256      -2.5703      2.00000
    257      -2.5352      2.00000
    258      -2.5352      2.00000
    259      -2.5079      2.00000
    260      -2.4914      2.00000
    261      -2.4914      2.00000
    262      -2.4259      2.00000
    263      -2.4258      2.00000
    264      -2.4161      2.00000
    265      -2.4161      2.00000
    266      -2.3952      2.00000
    267      -2.3191      2.00000
    268      -2.2561      2.00000
    269      -2.2481      2.00000
    270      -2.2481      2.00000
    271      -2.1742      2.00000
    272      -2.1742      2.00000
    273      -2.0964      2.00000
    274      -1.8590      2.00000
    275      -1.7552      2.00000
    276      -1.3070      2.00000
    277      -1.2938      2.00000
    278      -1.1619      2.00000
    279      -1.1107      2.00000
    280      -1.0532      2.00000
    281      -1.0532      2.00000
    282      -0.9915      2.00000
    283      -0.9915      2.00000
    284      -0.9761      2.00000
    285      -0.9496      2.00000
    286      -0.8970      2.00000
    287      -0.8775      2.00000
    288      -0.8353      2.00000
    289      -0.8353      2.00000
    290      -0.7751      2.00000
    291      -0.7581      2.00000
    292      -0.7364      2.00000
    293      -0.7364      2.00000
    294      -0.6994      2.00000
    295      -0.6993      2.00000
    296      -0.6808      2.00000
    297      -0.6808      2.00000
    298      -0.6560      2.00000
    299      -0.6560      2.00000
    300      -0.6461      2.00000
    301      -0.6251      2.00000
    302      -0.6058      2.00000
    303      -0.6058      2.00000
    304      -0.5449      2.00000
    305      -0.5449      2.00000
    306      -0.5237      2.00000
    307      -0.5237      2.00000
    308      -0.5081      2.00000
    309      -0.5081      2.00000
    310      -0.4667      2.00000
    311      -0.4504      2.00000
    312      -0.4031      2.00000
    313      -0.3901      2.00000
    314      -0.3901      2.00000
    315      -0.3841      2.00000
    316      -0.3790      2.00000
    317      -0.3790      2.00000
    318      -0.3596      2.00000
    319      -0.3596      2.00000
    320      -0.3188      2.00000
    321      -0.3188      2.00000
    322      -0.2646      2.00000
    323      -0.2646      2.00000
    324      -0.2075      2.00000
    325      -0.1731      2.00000
    326      -0.1730      2.00000
    327      -0.1331      2.00000
    328      -0.1232      2.00000
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    331      -0.0882      2.00000
    332      -0.0882      2.00000
    333      -0.0459      2.00000
    334      -0.0458      2.00000
    335      -0.0365      2.00000
    336       0.0208      2.00000
    337       0.0208      2.00000
    338       0.0341      2.00000
    339       0.0351      2.00000
    340       0.0351      2.00000
    341       0.0571      2.00000
    342       0.0955      2.00000
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    344       0.1361      2.00000
    345       0.1534      2.00000
    346       0.1610      2.00000
    347       0.1610      2.00000
    348       0.1778      2.00000
    349       0.1841      2.00000
    350       0.1841      2.00000
    351       0.2051      2.00000
    352       0.3002      2.00000
    353       0.3090      2.00000
    354       0.3091      2.00000
    355       0.3331      2.00000
    356       0.3331      2.00000
    357       0.3428      2.00000
    358       0.3812      2.00000
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    360       0.4324      2.00000
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    363       0.6913      2.00000
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    370       0.8062      2.00000
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    372       0.8837      2.00000
    373       0.9841      2.00000
    374       1.0269      2.00000
    375       1.0269      2.00000
    376       1.0446      2.00000
    377       1.0446      2.00000
    378       1.0645      2.00000
    379       1.0725      2.00000
    380       1.0961      2.00000
    381       1.0961      2.00000
    382       1.1223      2.00000
    383       1.1223      2.00000
    384       1.1632      2.00000
    385       1.1632      2.00000
    386       1.1853      2.00000
    387       1.1970      2.00000
    388       1.1970      2.00000
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    390       1.2508      2.00000
    391       1.2508      2.00000
    392       1.2733      2.00000
    393       1.2948      2.00000
    394       1.3337      2.00000
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    396       1.3508      2.00000
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    398       1.3658      2.00000
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    400       1.3912      2.00000
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    432       2.9940      2.00000
    433       7.0414      0.00000
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    436       8.0646      0.00000
    437       8.2593      0.00000
    438       8.3009      0.00000
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    440       8.4272      0.00000
    441       8.4489      0.00000
    442       8.4493      0.00000
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    450       8.6531      0.00000
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    454       8.8358      0.00000
    455       8.8371      0.00000
    456       8.8411      0.00000
    457       8.8999      0.00000
    458       8.9016      0.00000
    459       8.9318      0.00000
    460       8.9436      0.00000
    461       8.9536      0.00000
    462       8.9550      0.00000
    463       9.0004      0.00000
    464       9.0016      0.00000
    465       9.0135      0.00000
    466       9.0548      0.00000
    467       9.0642      0.00000
    468       9.0926      0.00000
    469       9.0958      0.00000
    470       9.1212      0.00000
    471       9.1292      0.00000
    472       9.1339      0.00000
    473       9.1658      0.00000
    474       9.1699      0.00000
    475       9.2043      0.00000
    476       9.2121      0.00000
    477       9.2345      0.00000
    478       9.2372      0.00000
    479       9.2519      0.00000
    480       9.2638      0.00000
    481       9.2663      0.00000
    482       9.2904      0.00000
    483       9.2987      0.00000
    484       9.3488      0.00000
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    511       9.7876      0.00000
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    519       9.9684      0.00000
    520      10.0261      0.00000
    521      10.0895      0.00000
    522      10.1164      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
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      2     -36.2716      2.00000
      3     -36.2208      2.00000
      4     -36.2086      2.00000
      5     -36.1191      2.00000
      6     -36.0882      2.00000
      7     -36.0822      2.00000
      8     -36.0431      2.00000
      9     -36.0397      2.00000
     10     -36.0371      2.00000
     11     -36.0371      2.00000
     12     -35.9447      2.00000
     13     -35.9415      2.00000
     14     -35.9415      2.00000
     15     -35.9406      2.00000
     16     -35.9379      2.00000
     17     -35.9379      2.00000
     18     -35.8768      2.00000
     19     -35.8188      2.00000
     20     -35.7753      2.00000
     21     -35.7597      2.00000
     22     -35.6905      2.00000
     23     -35.6875      2.00000
     24     -35.6875      2.00000
     25     -35.6820      2.00000
     26     -35.6786      2.00000
     27     -35.6786      2.00000
     28     -35.1008      2.00000
     29     -35.0941      2.00000
     30     -35.0941      2.00000
     31     -18.5631      2.00000
     32     -18.5070      2.00000
     33     -18.4845      2.00000
     34     -18.4734      2.00000
     35     -18.4480      2.00000
     36     -18.4156      2.00000
     37     -18.3675      2.00000
     38     -18.3657      2.00000
     39     -18.3222      2.00000
     40     -18.2534      2.00000
     41     -18.2477      2.00000
     42     -18.1708      2.00000
     43     -18.1677      2.00000
     44     -18.1301      2.00000
     45     -18.1179      2.00000
     46     -18.0367      2.00000
     47     -17.9550      2.00000
     48     -17.8944      2.00000
     49     -17.6148      2.00000
     50     -17.6002      2.00000
     51     -17.5080      2.00000
     52     -17.4820      2.00000
     53     -17.4763      2.00000
     54     -17.4581      2.00000
     55     -17.4353      2.00000
     56     -17.4157      2.00000
     57     -17.3884      2.00000
     58     -17.3644      2.00000
     59     -17.3560      2.00000
     60     -17.3514      2.00000
     61     -17.3386      2.00000
     62     -17.3257      2.00000
     63     -17.3154      2.00000
     64     -17.3068      2.00000
     65     -17.2998      2.00000
     66     -17.2844      2.00000
     67     -17.2566      2.00000
     68     -17.2428      2.00000
     69     -17.2320      2.00000
     70     -17.2261      2.00000
     71     -17.2226      2.00000
     72     -17.2110      2.00000
     73     -17.2016      2.00000
     74     -17.1915      2.00000
     75     -17.1794      2.00000
     76     -17.1677      2.00000
     77     -17.1611      2.00000
     78     -17.1470      2.00000
     79     -17.1417      2.00000
     80     -17.1302      2.00000
     81     -17.1279      2.00000
     82     -17.1037      2.00000
     83     -17.0960      2.00000
     84     -17.0931      2.00000
     85     -17.0861      2.00000
     86     -17.0817      2.00000
     87     -17.0760      2.00000
     88     -17.0689      2.00000
     89     -17.0678      2.00000
     90     -17.0540      2.00000
     91     -17.0417      2.00000
     92     -17.0308      2.00000
     93     -17.0138      2.00000
     94     -16.9978      2.00000
     95     -16.9901      2.00000
     96     -16.9748      2.00000
     97     -16.9604      2.00000
     98     -16.9528      2.00000
     99     -16.9409      2.00000
    100     -16.9315      2.00000
    101     -16.9255      2.00000
    102     -16.9210      2.00000
    103     -16.9135      2.00000
    104     -16.9109      2.00000
    105     -16.9020      2.00000
    106     -16.8928      2.00000
    107     -16.8907      2.00000
    108     -16.8886      2.00000
    109     -16.8702      2.00000
    110     -16.8654      2.00000
    111     -16.8581      2.00000
    112     -16.8344      2.00000
    113     -16.8283      2.00000
    114     -16.8239      2.00000
    115     -16.8121      2.00000
    116     -16.8080      2.00000
    117     -16.7870      2.00000
    118     -16.7818      2.00000
    119     -16.7678      2.00000
    120     -16.7435      2.00000
    121     -16.7238      2.00000
    122     -16.6921      2.00000
    123     -16.6823      2.00000
    124     -16.6714      2.00000
    125     -16.6414      2.00000
    126     -16.6205      2.00000
    127     -16.6162      2.00000
    128     -16.5964      2.00000
    129     -16.5825      2.00000
    130     -16.3852      2.00000
    131     -16.2961      2.00000
    132     -16.2847      2.00000
    133     -16.2785      2.00000
    134     -16.2737      2.00000
    135     -16.2588      2.00000
    136     -16.1862      2.00000
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    139     -15.7055      2.00000
    140     -15.6850      2.00000
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    142     -15.5803      2.00000
    143     -15.5787      2.00000
    144     -15.5674      2.00000
    145     -15.5512      2.00000
    146     -15.5302      2.00000
    147     -15.5233      2.00000
    148     -15.4966      2.00000
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    150     -15.4482      2.00000
    151     -15.4354      2.00000
    152     -15.4301      2.00000
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    154     -15.4039      2.00000
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    156     -15.3652      2.00000
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    158     -15.3285      2.00000
    159     -15.3263      2.00000
    160     -15.3169      2.00000
    161     -15.3123      2.00000
    162     -15.3062      2.00000
    163     -15.3033      2.00000
    164     -15.2928      2.00000
    165     -15.2892      2.00000
    166     -15.2764      2.00000
    167     -15.2710      2.00000
    168     -15.2511      2.00000
    169     -15.2287      2.00000
    170     -15.2175      2.00000
    171     -15.2054      2.00000
    172     -15.1601      2.00000
    173     -15.1521      2.00000
    174     -15.1420      2.00000
    175     -15.1270      2.00000
    176     -15.1101      2.00000
    177     -15.0869      2.00000
    178     -15.0828      2.00000
    179     -15.0810      2.00000
    180     -15.0685      2.00000
    181     -15.0528      2.00000
    182     -15.0121      2.00000
    183     -15.0007      2.00000
    184     -14.9966      2.00000
    185     -14.9849      2.00000
    186     -14.9743      2.00000
    187     -14.9616      2.00000
    188     -14.9506      2.00000
    189     -14.8816      2.00000
    190     -14.8552      2.00000
    191     -14.8390      2.00000
    192     -14.8368      2.00000
    193     -14.8204      2.00000
    194     -14.7961      2.00000
    195     -14.7896      2.00000
    196     -14.2870      2.00000
    197     -14.1537      2.00000
    198     -10.9485      2.00000
    199      -5.3534      2.00000
    200      -5.2733      2.00000
    201      -5.2023      2.00000
    202      -5.1762      2.00000
    203      -5.1330      2.00000
    204      -5.0918      2.00000
    205      -5.0568      2.00000
    206      -5.0500      2.00000
    207      -5.0049      2.00000
    208      -4.9643      2.00000
    209      -4.9226      2.00000
    210      -4.8641      2.00000
    211      -4.8412      2.00000
    212      -4.8234      2.00000
    213      -4.7810      2.00000
    214      -4.7000      2.00000
    215      -4.5953      2.00000
    216      -4.5432      2.00000
    217      -3.4920      2.00000
    218      -3.4375      2.00000
    219      -3.3813      2.00000
    220      -3.2453      2.00000
    221      -3.2307      2.00000
    222      -3.1922      2.00000
    223      -3.1878      2.00000
    224      -3.1511      2.00000
    225      -3.1183      2.00000
    226      -3.1097      2.00000
    227      -3.0597      2.00000
    228      -3.0364      2.00000
    229      -3.0313      2.00000
    230      -3.0006      2.00000
    231      -2.9906      2.00000
    232      -2.9695      2.00000
    233      -2.9581      2.00000
    234      -2.9243      2.00000
    235      -2.8939      2.00000
    236      -2.8611      2.00000
    237      -2.8428      2.00000
    238      -2.8306      2.00000
    239      -2.8184      2.00000
    240      -2.8061      2.00000
    241      -2.7669      2.00000
    242      -2.7649      2.00000
    243      -2.7508      2.00000
    244      -2.7300      2.00000
    245      -2.7144      2.00000
    246      -2.6909      2.00000
    247      -2.6765      2.00000
    248      -2.6538      2.00000
    249      -2.6443      2.00000
    250      -2.6259      2.00000
    251      -2.6108      2.00000
    252      -2.6006      2.00000
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    255      -2.5671      2.00000
    256      -2.5539      2.00000
    257      -2.5300      2.00000
    258      -2.5147      2.00000
    259      -2.4869      2.00000
    260      -2.4507      2.00000
    261      -2.4453      2.00000
    262      -2.4349      2.00000
    263      -2.4056      2.00000
    264      -2.3912      2.00000
    265      -2.3284      2.00000
    266      -2.3171      2.00000
    267      -2.2899      2.00000
    268      -2.2568      2.00000
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    270      -2.2038      2.00000
    271      -2.1674      2.00000
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    276      -1.2415      2.00000
    277      -1.2076      2.00000
    278      -1.1211      2.00000
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    280      -1.0772      2.00000
    281      -1.0324      2.00000
    282      -0.9822      2.00000
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    284      -0.9293      2.00000
    285      -0.8911      2.00000
    286      -0.8604      2.00000
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    288      -0.8186      2.00000
    289      -0.8030      2.00000
    290      -0.7865      2.00000
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    292      -0.7525      2.00000
    293      -0.7292      2.00000
    294      -0.7105      2.00000
    295      -0.6983      2.00000
    296      -0.6814      2.00000
    297      -0.6805      2.00000
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    300      -0.6266      2.00000
    301      -0.6234      2.00000
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    311      -0.4445      2.00000
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    314      -0.3954      2.00000
    315      -0.3873      2.00000
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    318      -0.3461      2.00000
    319      -0.3218      2.00000
    320      -0.3179      2.00000
    321      -0.2997      2.00000
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    323      -0.2737      2.00000
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    335      -0.0404      2.00000
    336      -0.0392      2.00000
    337      -0.0320      2.00000
    338      -0.0069      2.00000
    339       0.0049      2.00000
    340       0.0195      2.00000
    341       0.0660      2.00000
    342       0.0724      2.00000
    343       0.0963      2.00000
    344       0.1104      2.00000
    345       0.1353      2.00000
    346       0.1479      2.00000
    347       0.1553      2.00000
    348       0.1677      2.00000
    349       0.1893      2.00000
    350       0.2176      2.00000
    351       0.2362      2.00000
    352       0.2774      2.00000
    353       0.3243      2.00000
    354       0.3252      2.00000
    355       0.3515      2.00000
    356       0.3995      2.00000
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    358       0.4165      2.00000
    359       0.4417      2.00000
    360       0.4764      2.00000
    361       0.5646      2.00000
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    368       0.7512      2.00000
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    370       0.8728      2.00000
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    372       0.9392      2.00000
    373       0.9559      2.00000
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    375       1.0081      2.00000
    376       1.0308      2.00000
    377       1.0381      2.00000
    378       1.0387      2.00000
    379       1.0610      2.00000
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    381       1.1012      2.00000
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    400       1.3834      2.00000
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    432       3.0004      2.00000
    433       7.5532      0.00000
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    450       8.6810      0.00000
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    452       8.7352      0.00000
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    454       8.7739      0.00000
    455       8.8143      0.00000
    456       8.8315      0.00000
    457       8.8547      0.00000
    458       8.8634      0.00000
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    460       8.9334      0.00000
    461       8.9506      0.00000
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    465       9.0209      0.00000
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    480       9.2518      0.00000
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    521      10.0422      0.00000
    522      10.1068      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3218      2.00000
      2     -36.2716      2.00000
      3     -36.2208      2.00000
      4     -36.2086      2.00000
      5     -36.1191      2.00000
      6     -36.0882      2.00000
      7     -36.0822      2.00000
      8     -36.0431      2.00000
      9     -36.0397      2.00000
     10     -36.0371      2.00000
     11     -36.0371      2.00000
     12     -35.9447      2.00000
     13     -35.9415      2.00000
     14     -35.9415      2.00000
     15     -35.9406      2.00000
     16     -35.9379      2.00000
     17     -35.9379      2.00000
     18     -35.8768      2.00000
     19     -35.8188      2.00000
     20     -35.7753      2.00000
     21     -35.7597      2.00000
     22     -35.6905      2.00000
     23     -35.6875      2.00000
     24     -35.6875      2.00000
     25     -35.6820      2.00000
     26     -35.6786      2.00000
     27     -35.6786      2.00000
     28     -35.1008      2.00000
     29     -35.0941      2.00000
     30     -35.0941      2.00000
     31     -18.5631      2.00000
     32     -18.5070      2.00000
     33     -18.4845      2.00000
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    220      -3.2453      2.00000
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    242      -2.7649      2.00000
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    336      -0.0392      2.00000
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    338      -0.0069      2.00000
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    345       0.1353      2.00000
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    349       0.1893      2.00000
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    356       0.3995      2.00000
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    362       0.5690      2.00000
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    365       0.6830      2.00000
    366       0.7046      2.00000
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    373       0.9559      2.00000
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    375       1.0081      2.00000
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    384       1.1448      2.00000
    385       1.1527      2.00000
    386       1.1644      2.00000
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    388       1.2271      2.00000
    389       1.2541      2.00000
    390       1.2622      2.00000
    391       1.2819      2.00000
    392       1.2845      2.00000
    393       1.2930      2.00000
    394       1.3025      2.00000
    395       1.3190      2.00000
    396       1.3276      2.00000
    397       1.3310      2.00000
    398       1.3532      2.00000
    399       1.3633      2.00000
    400       1.3834      2.00000
    401       1.3997      2.00000
    402       1.4107      2.00000
    403       1.4180      2.00000
    404       1.4368      2.00000
    405       1.4536      2.00000
    406       1.4579      2.00000
    407       1.4679      2.00000
    408       1.4701      2.00000
    409       1.4917      2.00000
    410       1.5152      2.00000
    411       1.5223      2.00000
    412       1.5531      2.00000
    413       1.5699      2.00000
    414       1.5712      2.00000
    415       1.5945      2.00000
    416       1.6161      2.00000
    417       1.6179      2.00000
    418       1.6346      2.00000
    419       1.6537      2.00000
    420       1.7065      2.00000
    421       1.7232      2.00000
    422       1.7529      2.00000
    423       1.7587      2.00000
    424       1.8093      2.00000
    425       1.8239      2.00000
    426       1.8815      2.00000
    427       1.9072      2.00000
    428       1.9157      2.00000
    429       2.0302      2.00000
    430       2.8771      2.00000
    431       2.9365      2.00000
    432       3.0004      2.00000
    433       7.5532      0.00000
    434       7.9995      0.00000
    435       8.0356      0.00000
    436       8.1159      0.00000
    437       8.2607      0.00000
    438       8.3162      0.00000
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    443       8.4515      0.00000
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    447       8.5707      0.00000
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    452       8.7341      0.00000
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    454       8.7730      0.00000
    455       8.8143      0.00000
    456       8.8311      0.00000
    457       8.8556      0.00000
    458       8.8627      0.00000
    459       8.8902      0.00000
    460       8.9313      0.00000
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    462       8.9585      0.00000
    463       8.9642      0.00000
    464       8.9910      0.00000
    465       9.0188      0.00000
    466       9.0283      0.00000
    467       9.0604      0.00000
    468       9.0759      0.00000
    469       9.0964      0.00000
    470       9.1130      0.00000
    471       9.1357      0.00000
    472       9.1533      0.00000
    473       9.1653      0.00000
    474       9.1887      0.00000
    475       9.1932      0.00000
    476       9.2166      0.00000
    477       9.2251      0.00000
    478       9.2371      0.00000
    479       9.2438      0.00000
    480       9.2483      0.00000
    481       9.2658      0.00000
    482       9.2750      0.00000
    483       9.2814      0.00000
    484       9.2889      0.00000
    485       9.3044      0.00000
    486       9.3313      0.00000
    487       9.3391      0.00000
    488       9.3519      0.00000
    489       9.3622      0.00000
    490       9.3837      0.00000
    491       9.4007      0.00000
    492       9.4098      0.00000
    493       9.4359      0.00000
    494       9.4476      0.00000
    495       9.4664      0.00000
    496       9.4840      0.00000
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    498       9.5249      0.00000
    499       9.5514      0.00000
    500       9.5657      0.00000
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    502       9.6134      0.00000
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    504       9.6516      0.00000
    505       9.6619      0.00000
    506       9.6820      0.00000
    507       9.7031      0.00000
    508       9.7231      0.00000
    509       9.7376      0.00000
    510       9.7631      0.00000
    511       9.7827      0.00000
    512       9.8140      0.00000
    513       9.8286      0.00000
    514       9.8488      0.00000
    515       9.8709      0.00000
    516       9.9034      0.00000
    517       9.9183      0.00000
    518       9.9600      0.00000
    519       9.9973      0.00000
    520      10.0166      0.00000
    521      10.0609      0.00000
    522      10.1424      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.414 -15.123   0.023  -0.067  -0.043  -0.029   0.084   0.054
-15.123  18.444  -0.029   0.085   0.054   0.037  -0.108  -0.069
  0.023  -0.029  -8.617   0.026   0.020  10.378  -0.035  -0.027
 -0.067   0.085   0.026  -8.694  -0.053  -0.035  10.482   0.070
 -0.043   0.054   0.020  -0.053  -8.646  -0.027   0.070  10.417
 -0.029   0.037  10.378  -0.035  -0.027 -12.352   0.047   0.036
  0.084  -0.108  -0.035  10.482   0.070   0.047 -12.491  -0.095
  0.054  -0.069  -0.027   0.070  10.417   0.036  -0.095 -12.405
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.086   0.256   0.164  -0.037   0.112   0.072
  0.523   0.138  -0.081   0.238   0.152  -0.020   0.062   0.040
 -0.086  -0.081   2.211  -0.039  -0.043   0.263  -0.037  -0.030
  0.256   0.238  -0.039   2.381   0.112  -0.037   0.380   0.079
  0.164   0.152  -0.043   0.112   2.262  -0.030   0.079   0.305
 -0.037  -0.020   0.263  -0.037  -0.030   0.036  -0.011  -0.009
  0.112   0.062  -0.037   0.380   0.079  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3154.02173  3154.02173  3154.02173
  Ewald  -16760.32057-16760.30635-15974.00825    -0.01261     0.00785     0.00365
  Hartree  5663.66834  5663.68186  5987.20346    -0.00700     0.00364     0.00070
  E(xc)   -4053.49559 -4053.49570 -4049.35648    -0.00015     0.00002    -0.00000
  Local   -2155.34556 -2155.37704 -3192.88267     0.01660    -0.01122    -0.00428
  n-local -2180.04351 -2180.04354 -2191.19033     0.00221     0.00006     0.00018
  augment  1163.78649  1163.78873  1163.10295     0.00013    -0.00002    -0.00002
  Kinetic 15132.09882 15132.09831 15063.20280    -0.00010    -0.00052    -0.00040
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.62985   -35.63200   -39.90679    -0.00092    -0.00020    -0.00017
  in kB     -34.84147   -34.84357   -39.02377    -0.00090    -0.00019    -0.00017
  external pressure =      -36.24 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.929E+02 0.575E+01 0.112E+03   -.110E+03 0.359E+01 -.139E+03   0.174E+02 -.933E+01 0.273E+02   0.893E-04 0.394E-04 0.203E-03
   0.957E+02 0.226E+01 0.107E+03   -.113E+03 0.739E+01 -.133E+03   0.172E+02 -.962E+01 0.261E+02   0.106E-03 0.934E-05 0.194E-03
   0.742E+02 -.947E+00 0.980E+02   -.899E+02 0.117E+02 -.127E+03   0.157E+02 -.107E+02 0.291E+02   0.735E-04 0.455E-04 -.794E-04
   -.899E+02 -.381E+01 -.102E+03   0.107E+03 -.625E+01 0.130E+03   -.169E+02 0.100E+02 -.282E+02   -.880E-04 -.225E-04 -.502E-04
   -.804E+02 -.692E+00 -.113E+03   0.972E+02 -.919E+01 0.140E+03   -.167E+02 0.985E+01 -.268E+02   -.106E-03 -.132E-04 -.168E-03
   -.852E+02 0.261E+01 -.971E+02   0.101E+03 -.137E+02 0.125E+03   -.154E+02 0.111E+02 -.274E+02   -.106E-03 -.122E-04 0.446E-04
   -.514E+02 0.776E+02 0.112E+03   0.521E+02 -.974E+02 -.139E+03   -.616E+00 0.197E+02 0.273E+02   -.811E-04 0.553E-04 0.203E-03
   -.498E+02 0.818E+02 0.107E+03   0.501E+02 -.102E+03 -.133E+03   -.279E+00 0.197E+02 0.261E+02   -.601E-04 0.798E-04 0.189E-03
   -.363E+02 0.647E+02 0.980E+02   0.349E+02 -.837E+02 -.127E+03   0.142E+01 0.189E+02 0.291E+02   -.770E-04 0.401E-04 -.823E-04
   0.483E+02 -.760E+02 -.102E+03   -.480E+02 0.957E+02 0.130E+03   -.217E+00 -.197E+02 -.282E+02   0.662E-04 -.677E-04 -.628E-04
   0.408E+02 -.693E+02 -.113E+03   -.406E+02 0.888E+02 0.140E+03   -.162E+00 -.194E+02 -.268E+02   0.665E-04 -.795E-04 -.171E-03
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   -.302E+02 0.286E+02 0.547E+01   0.290E+02 -.293E+02 -.504E+01   0.124E+01 0.623E+00 -.425E+00   -.823E-05 0.357E-04 -.368E-04
   -.352E+02 0.271E+02 -.570E+01   0.346E+02 -.272E+02 0.572E+01   0.691E+00 0.630E-01 -.167E-01   -.761E-05 0.500E-04 -.647E-05
   -.298E+02 0.281E+02 0.401E+01   0.285E+02 -.287E+02 -.414E+01   0.131E+01 0.620E+00 0.127E+00   0.121E-04 0.473E-04 0.333E-04
   0.266E-03 0.112E-03 -.749E+02   -.293E-03 -.118E-03 0.828E+02   0.325E-04 0.351E-05 -.784E+01   -.434E-06 0.323E-06 0.764E-04
   -.361E-03 0.230E-04 0.578E+02   0.378E-03 -.398E-04 -.650E+02   -.194E-04 0.261E-04 0.720E+01   -.138E-06 -.310E-06 -.618E-04
   0.170E-03 0.223E-03 -.710E+02   -.194E-03 -.243E-03 0.789E+02   0.180E-04 0.219E-04 -.790E+01   -.111E-06 0.834E-07 0.880E-04
   0.660E-04 -.245E-04 -.747E+02   -.838E-04 0.218E-04 0.825E+02   0.177E-04 0.359E-05 -.786E+01   -.136E-06 -.415E-07 0.632E-04
   -.397E-04 -.744E-04 -.634E+02   0.430E-04 0.750E-04 0.706E+02   0.143E-06 -.306E-05 -.729E+01   -.294E-06 0.213E-06 0.617E-04
 -----------------------------------------------------------------------------------------------
   0.191E-02 0.117E-02 -.746E+02   0.534E-12 0.123E-12 0.995E-13   -.186E-02 -.105E-02 0.746E+02   0.167E-04 -.225E-04 0.441E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84443      0.68278      0.42905        -0.055154      0.020415     -0.102978
      2.84477      0.68775      7.33565        -0.061666      0.019192     -0.096852
      2.93771      0.73855     14.22133        -0.036438      0.024067     -0.098232
      1.89772      7.56431      6.38114         0.041209     -0.027016      0.097972
      1.83091      7.57825     13.29020         0.056298     -0.032161      0.105123
      1.82807      7.52713     20.22512         0.036053     -0.028050      0.106245
      7.53863      2.12196      0.42905         0.009895     -0.057971     -0.102966
      7.53417      2.11977      7.33565         0.014172     -0.063023     -0.096894
      7.44367      2.17485     14.22133        -0.002646     -0.043594     -0.098288
     -2.72365      6.13373      6.38114         0.002779      0.049163      0.097966
     -2.70230      6.06887     13.29022        -0.000295      0.064837      0.105104
     -2.65663      6.09199     20.22512         0.006228      0.045251      0.106233
      3.94517      5.46767      0.42905         0.045285      0.037558     -0.102981
      3.94930      5.46490      7.33565         0.047485      0.043790     -0.096907
      3.94684      5.35899     14.22132         0.039067      0.019522     -0.098291
      0.82595      2.84679      6.38114        -0.043992     -0.022192      0.097991
      0.87142      2.89770     13.29022        -0.056003     -0.032665      0.105089
      0.82857      2.92572     20.22512        -0.042305     -0.017223      0.106239
      1.92928      7.58372      3.88198         0.053417     -0.021580     -0.099610
      1.82966      7.57415     10.77791         0.054393     -0.029783     -0.100666
      1.98412      7.62241     17.73288         0.063214     -0.024244     -0.084697
      2.88504      0.71325      2.92747        -0.040677      0.026196      0.099895
      2.89752      0.71619      9.83415        -0.034748      0.027870      0.096999
      2.80890      0.66871     16.71549        -0.064254      0.023331      0.089982
     -2.75624      6.15136      3.88197        -0.008024      0.057059     -0.099634
     -2.69815      6.06988     10.77791        -0.001418      0.061936     -0.100669
     -2.81720      6.17951     17.73289        -0.010606      0.066845     -0.084707
      7.49195      2.14188      2.92747        -0.002318     -0.048308      0.099912
      7.48317      2.15123      9.83415        -0.006800     -0.044050      0.097074
      7.56856      2.09821     16.71549         0.011909     -0.067352      0.090053
      0.82698      2.80976      3.88197        -0.045419     -0.035480     -0.099611
      0.86850      2.90079     10.77791        -0.052975     -0.032200     -0.100704
      0.83306      2.74289     17.73289        -0.052572     -0.042599     -0.084671
      3.95126      5.41728      2.92747         0.042998      0.022131      0.099912
      3.94755      5.40500      9.83415         0.041541      0.016144      0.097105
      3.95075      5.50549     16.71548         0.052330      0.043994      0.090005
     -0.85370      4.03214      1.67684         0.077766      0.073967      0.003273
     -0.85067      4.02721      8.57308         0.077363      0.073843      0.001972
     -0.83907      4.01735     15.48692         0.077583      0.075036     -0.003162
      5.62631      4.24456      5.12509        -0.079076     -0.072110     -0.004742
      5.66431      4.18992     12.03285        -0.083003     -0.082607      0.001797
      5.62019      4.24657     18.97210        -0.081639     -0.071613      0.007699
      1.71100      5.51701      1.67684        -0.102923      0.030355      0.003264
      1.71374      5.52210      8.57308        -0.102684      0.030092      0.001968
      1.71646      5.53711     15.48689        -0.103712      0.029604     -0.003098
      3.06311      2.75025      5.12509         0.101975     -0.032425     -0.004725
      3.09143      2.81051     12.03287         0.113067     -0.030618      0.001781
      3.06441      2.74393     18.97211         0.102851     -0.034888      0.007700
     -0.85728      6.99567      1.67684         0.025152     -0.104314      0.003267
     -0.86307      6.99551      8.57308         0.025190     -0.103830      0.001965
     -0.87741      6.99036     15.48690         0.026187     -0.104600     -0.003090
      5.63882      1.27761      5.12509        -0.022897      0.104502     -0.004735
      5.57247      1.27202     12.03286        -0.030008      0.113202      0.001775
      5.64361      1.28189     18.97210        -0.021183      0.106468      0.007706
      5.01577      1.03571      1.65250         0.108030      0.046578     -0.001271
      5.02295      1.03133      8.54073         0.106141      0.046680     -0.013472
      5.02742      1.01894     15.57448         0.107317      0.042006      0.016277
     -0.23874      7.23955      5.10562        -0.107805     -0.043154     -0.002722
     -0.30636      7.22767     12.03308        -0.106005     -0.056214     -0.000087
     -0.24706      7.24956     18.86484        -0.108939     -0.039707     -0.012598
      6.14732      3.82593      1.65250        -0.094337      0.070248     -0.001277
      6.14753      3.83434      8.54074        -0.093335      0.068463     -0.013457
      6.15600      3.84441     15.57448        -0.089976      0.071839      0.016270
     -1.37418      4.44587      5.10563         0.091317     -0.071796     -0.002732
     -1.33010      4.39324     12.03305         0.101670     -0.063689     -0.000074
     -1.37871      4.43366     18.86482         0.088812     -0.074480     -0.012604
      3.16516      3.41077      1.65250        -0.013685     -0.116850     -0.001278
      3.15776      3.40674      8.54073        -0.012632     -0.115009     -0.013451
      3.14478      3.40907     15.57449        -0.017206     -0.113910      0.016288
      1.61293      4.85940      5.10563         0.016519      0.114990     -0.002740
      1.63644      4.92390     12.03307         0.004354      0.119910     -0.000093
      1.62578      4.86158     18.86482         0.020063      0.114197     -0.012611
      0.00001      0.00000      1.88916        -0.000002      0.000005      0.016832
     -4.77607      8.27241      8.91061        -0.000007     -0.000004      0.008585
      4.77607      8.27241     15.03742        -0.000002     -0.000006     -0.021996
      0.00001      0.00000      5.35467        -0.000008     -0.000003      0.006163
     -4.77607      8.27240     12.01935        -0.000018     -0.000014      0.014020
      0.00000      0.00001     19.32461        -0.000006     -0.000012      0.012090
      1.19908      2.08283      1.65962        -0.002278      0.005105     -0.000351
      1.19099      2.05402      8.62748        -0.002386      0.003172      0.007294
      1.17965      2.02528     15.44174        -0.003367     -0.002362     -0.006682
      3.57633      6.19633      5.13812         0.002275     -0.003704      0.002204
      3.63423      6.35282     12.03311         0.011313      0.000465      0.000539
      3.59288      6.22775     18.92021         0.001530     -0.002252     -0.004850
      2.37277      8.26942      1.65962        -0.003286     -0.004483     -0.000354
      7.17784      0.00442      8.62748        -0.001555     -0.003643      0.007268
      7.20837      0.00895     15.44174         0.003759     -0.001713     -0.006672
     -2.37826      8.27144      5.13812         0.002052      0.003806      0.002204
     -2.54274      8.24333     12.03311        -0.006068      0.009567      0.000552
     -2.41374      8.27007     18.92022         0.001173      0.002439     -0.004860
     -3.57183      6.19258      1.65962         0.005526     -0.000601     -0.000329
      5.95942      6.21398      8.62748         0.003937      0.000480      0.007280
      5.94020      6.23815     15.44174        -0.000382      0.004140     -0.006662
     -1.19806      2.07705      5.13812        -0.004345     -0.000120      0.002203
     -1.09150      1.94865     12.03311        -0.005237     -0.009998      0.000539
     -1.17915      2.04702     18.92021        -0.002703     -0.000205     -0.004862
      0.00000      5.51494      6.88476        -0.000006     -0.000007      0.013794
     -0.00002      5.51492     13.74011         0.000012      0.000009     -0.001125
     -0.00000      5.51493     20.64872         0.000002      0.000011      0.008123
      4.77608      2.75747      6.85764        -0.000003      0.000013      0.001441
      4.77607      2.75748     13.74821        -0.000009     -0.000003     -0.022502
      4.77608      2.75747     20.66041        -0.000003      0.000006     -0.005966
      4.77608      2.75747      3.41207         0.000009      0.000007      0.006478
      4.77607      2.75747     10.33473        -0.000015     -0.000001      0.017962
      4.77607      2.75746     17.23280         0.000010      0.000010     -0.006263
      0.00000      5.51494      3.38736        -0.000003     -0.000000     -0.001476
     -0.00000      5.51494     10.31962         0.000003      0.000004      0.002135
      0.00000      5.51494     17.15127         0.000008     -0.000011     -0.010028
      3.66681      0.25012      1.67150        -0.003183     -0.008268      0.001449
      3.67204      0.25190      8.57996        -0.000811     -0.007961      0.000891
      3.67256      0.25032     15.49081        -0.001448     -0.008524      0.000528
      1.11183      8.02191      5.12926         0.003694      0.007850      0.000165
      1.03312      8.01922     12.03394        -0.002230      0.007344     -0.000658
      1.10549      8.02395     18.94310         0.004019      0.008242     -0.004082
      7.50215      3.05048      1.67150         0.008723      0.001372      0.001420
      7.49799      3.05413      8.57996         0.007219      0.003306      0.000848
      7.49907      3.05536     15.49082         0.008184      0.003184      0.000567
     -2.72700      5.22433      5.12926        -0.008698     -0.000686      0.000198
     -2.68533      5.15750     12.03394        -0.005331     -0.005585     -0.000671
     -2.72562      5.21782     18.94310        -0.008999     -0.000668     -0.004020
      3.15929      4.97181      1.67149        -0.005581      0.006882      0.001456
      3.15821      4.96639      8.57996        -0.006398      0.004496      0.000816
      3.15658      4.96673     15.49081        -0.006760      0.005428      0.000578
      1.61519      3.29859      5.12926         0.004976     -0.007129      0.000157
      1.65220      3.36810     12.03395         0.007463     -0.001794     -0.000595
      1.62012      3.30305     18.94310         0.004967     -0.007562     -0.004095
      0.00000      0.00000      6.33407         0.000005     -0.000002     -0.020487
      4.77608      8.27240     14.03521        -0.000004      0.000008      0.037055
      0.00000      0.00001     20.30266        -0.000006      0.000001     -0.015689
     -4.77607      8.27241      2.86800        -0.000001      0.000000     -0.015769
      0.00000      0.00000      9.91032         0.000003     -0.000003     -0.031311
 -----------------------------------------------------------------------------------
    total drift:                                0.000071      0.000091      0.003934


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.12363964 eV

  energy  without entropy=     -926.12363964  energy(sigma->0) =     -926.12363964
 


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


    POTLOK:  cpu time    0.04: real time    0.05


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


 stress matrix after NEB project (eV)
    -35.62985     -0.00092     -0.00017
     -0.00092    -35.63200     -0.00020
     -0.00017     -0.00020    -39.90679
  FORCES: max atom, RMS     0.123510    0.084550
  FORCE total and by dimension    0.967723    0.119910
  Stress total and by dimension   64.278129   39.906791
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.181E-01   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


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

 real space projection operators:
  total allocation   :      61207.34 KBytes
  max/ min on nodes  :       5726.45       4775.12

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   46.29: real time   46.62


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


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

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.7454118E-02  (-0.1986909E+00)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8098712 magnetization 

 Broyden mixing:
  rms(total) = 0.11492E+00    rms(broyden)= 0.11488E+00
  rms(prec ) = 0.11537E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.06558461
  -Hartree energ DENC   =    -17301.37729750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81830851
  PAW double counting   =    102472.65023989  -102468.33940981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8030.04672804
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13109349 eV

  energy without entropy =     -926.13109349  energy(sigma->0) =     -926.13109349


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




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


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

 eigenvalue-minimisations  :  4177
 total energy-change (2. order) :-0.3606935E-02  (-0.5979167E-02)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8227130 magnetization 

 Broyden mixing:
  rms(total) = 0.20942E-01    rms(broyden)= 0.20881E-01
  rms(prec ) = 0.21957E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1224
  1.1224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.06558461
  -Hartree energ DENC   =    -17297.42137932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54353516
  PAW double counting   =    102015.29842919  -102010.97107464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8033.74800429
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13470042 eV

  energy without entropy =     -926.13470042  energy(sigma->0) =     -926.13470042


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  4196
 total energy-change (2. order) : 0.1341225E-02  (-0.2731096E-03)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8138992 magnetization 

 Broyden mixing:
  rms(total) = 0.88188E-02    rms(broyden)= 0.88069E-02
  rms(prec ) = 0.92227E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4180
  1.0303  1.8056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.06558461
  -Hartree energ DENC   =    -17297.16405577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54767036
  PAW double counting   =    101937.96379349  -101933.54831723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.09624352
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13335920 eV

  energy without entropy =     -926.13335920  energy(sigma->0) =     -926.13335920


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




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


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

 eigenvalue-minimisations  :  4476
 total energy-change (2. order) : 0.1182632E-03  (-0.1531330E-03)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8046543 magnetization 

 Broyden mixing:
  rms(total) = 0.39237E-02    rms(broyden)= 0.39185E-02
  rms(prec ) = 0.40151E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5105
  1.2273  1.2273  2.0768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.06558461
  -Hartree energ DENC   =    -17297.06431215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55530649
  PAW double counting   =    101884.66210837  -101880.14191054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.30822657
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13324094 eV

  energy without entropy =     -926.13324094  energy(sigma->0) =     -926.13324094


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




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


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

 eigenvalue-minimisations  :  4942
 total energy-change (2. order) : 0.1105886E-04  (-0.1039736E-04)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8066130 magnetization 

 Broyden mixing:
  rms(total) = 0.12429E-02    rms(broyden)= 0.12421E-02
  rms(prec ) = 0.12870E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4537
  2.3595  1.6099  1.0816  0.7637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.06558461
  -Hartree energ DENC   =    -17296.80183952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53412317
  PAW double counting   =    101856.86385025  -101852.29630344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.59685380
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13322988 eV

  energy without entropy =     -926.13322988  energy(sigma->0) =     -926.13322988


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




----------------------------------------- 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    0.91: 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  :  5025
 total energy-change (2. order) :-0.3445457E-05  (-0.2540102E-05)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8075686 magnetization 

 Broyden mixing:
  rms(total) = 0.94102E-03    rms(broyden)= 0.94094E-03
  rms(prec ) = 0.97385E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4413
  2.2641  1.5958  0.9992  1.1739  1.1739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.06558461
  -Hartree energ DENC   =    -17296.85520145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53645093
  PAW double counting   =    101847.57469800  -101842.98736891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.56560536
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13323332 eV

  energy without entropy =     -926.13323332  energy(sigma->0) =     -926.13323332


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




----------------------------------------- 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    0.82: 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    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.36

 eigenvalue-minimisations  :  4583
 total energy-change (2. order) : 0.9415817E-06  (-0.1352024E-05)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8063021 magnetization 

 Broyden mixing:
  rms(total) = 0.24637E-03    rms(broyden)= 0.24605E-03
  rms(prec ) = 0.25420E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4966
  2.4162  2.1701  0.9485  1.0524  1.1962  1.1962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.06558461
  -Hartree energ DENC   =    -17296.97868458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54544213
  PAW double counting   =    101850.40180019  -101845.81085972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.45472386
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13323238 eV

  energy without entropy =     -926.13323238  energy(sigma->0) =     -926.13323238


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




----------------------------------------- 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    0.08: real time    0.08
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  3209
 total energy-change (2. order) :-0.1079999E-05  (-0.4006325E-06)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8067206 magnetization 

 Broyden mixing:
  rms(total) = 0.25324E-03    rms(broyden)= 0.25321E-03
  rms(prec ) = 0.26575E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5366
  2.9146  2.0964  1.3198  1.3198  1.2124  0.9467  0.9467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.06558461
  -Hartree energ DENC   =    -17296.94759464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54267920
  PAW double counting   =    101849.32603771  -101844.72747372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.49067547
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13323346 eV

  energy without entropy =     -926.13323346  energy(sigma->0) =     -926.13323346


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




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


    POTLOK:  cpu time    0.04: real time    0.04
    SETDIJ:  cpu time    0.03: real time    0.03
    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    1.04: real time    1.05

 eigenvalue-minimisations  :  2639
 total energy-change (2. order) : 0.1603767E-06  (-0.1221864E-06)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8067206 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49515.06558461
  -Hartree energ DENC   =    -17296.95067361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54304963
  PAW double counting   =    101850.04225471  -101845.43957354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.49208395
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13323330 eV

  energy without entropy =     -926.13323330  energy(sigma->0) =     -926.13323330


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.7480       2 -71.5055       3 -71.3507       4 -71.6112       5 -71.2459
       6 -71.6790       7 -71.7480       8 -71.5055       9 -71.3506      10 -71.6112
      11 -71.2460      12 -71.6790      13 -71.7480      14 -71.5055      15 -71.3506
      16 -71.6112      17 -71.2460      18 -71.6791      19 -71.7075      20 -71.2502
      21 -71.6308      22 -71.7269      23 -71.3584      24 -71.4947      25 -71.7075
      26 -71.2503      27 -71.6308      28 -71.7269      29 -71.3583      30 -71.4947
      31 -71.7075      32 -71.2502      33 -71.6308      34 -71.7269      35 -71.3583
      36 -71.4947      37 -71.9673      38 -71.6743      39 -71.6888      40 -71.9078
      41 -71.4199      42 -71.9169      43 -71.9673      44 -71.6743      45 -71.6888
      46 -71.9078      47 -71.4199      48 -71.9169      49 -71.9673      50 -71.6743
      51 -71.6888      52 -71.9078      53 -71.4199      54 -71.9169      55 -71.9689
      56 -71.6533      57 -71.6504      58 -71.8946      59 -71.3544      60 -71.8867
      61 -71.9689      62 -71.6533      63 -71.6505      64 -71.8946      65 -71.3544
      66 -71.8867      67 -71.9689      68 -71.6533      69 -71.6505      70 -71.8946
      71 -71.3544      72 -71.8867      73 -71.4743      74 -70.7844      75 -70.6534
      76 -71.3830      77 -68.8003      78 -71.2989      79 -44.9037      80 -44.5582
      81 -44.5512      82 -44.8040      83 -43.9560      84 -44.8104      85 -44.9037
      86 -44.5582      87 -44.5512      88 -44.8039      89 -43.9560      90 -44.8104
      91 -44.9037      92 -44.5582      93 -44.5512      94 -44.8039      95 -43.9560
      96 -44.8105      97 -44.9970      98 -44.6424      99 -45.2067     100 -44.9141
     101 -44.7610     102 -45.0768     103 -45.1464     104 -44.6990     105 -44.9534
     106 -45.0924     107 -44.6435     108 -44.9571     109 -86.8081     110 -86.5037
     111 -86.5030     112 -86.7364     113 -86.2736     114 -86.7350     115 -86.8081
     116 -86.5037     117 -86.5030     118 -86.7364     119 -86.2737     120 -86.7350
     121 -86.8081     122 -86.5037     123 -86.5030     124 -86.7364     125 -86.2736
     126 -86.7350     127 -36.1035     128 -34.6460     129 -35.9904     130 -36.2016
     131 -34.8737
 
 
 
 E-fermi :   3.2529     XC(G=0): -10.0086     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3138      2.00000
      2     -36.2624      2.00000
      3     -36.2120      2.00000
      4     -36.1991      2.00000
      5     -36.1120      2.00000
      6     -36.0807      2.00000
      7     -36.0751      2.00000
      8     -36.0361      2.00000
      9     -36.0304      2.00000
     10     -36.0278      2.00000
     11     -36.0278      2.00000
     12     -35.9361      2.00000
     13     -35.9331      2.00000
     14     -35.9331      2.00000
     15     -35.9324      2.00000
     16     -35.9298      2.00000
     17     -35.9298      2.00000
     18     -35.8726      2.00000
     19     -35.8145      2.00000
     20     -35.7708      2.00000
     21     -35.7552      2.00000
     22     -35.6852      2.00000
     23     -35.6823      2.00000
     24     -35.6822      2.00000
     25     -35.6767      2.00000
     26     -35.6733      2.00000
     27     -35.6733      2.00000
     28     -35.0972      2.00000
     29     -35.0905      2.00000
     30     -35.0905      2.00000
     31     -18.5327      2.00000
     32     -18.4850      2.00000
     33     -18.4850      2.00000
     34     -18.4417      2.00000
     35     -18.4037      2.00000
     36     -18.3926      2.00000
     37     -18.3925      2.00000
     38     -18.3318      2.00000
     39     -18.3318      2.00000
     40     -18.2130      2.00000
     41     -18.2027      2.00000
     42     -18.1476      2.00000
     43     -18.1476      2.00000
     44     -18.1411      2.00000
     45     -18.1411      2.00000
     46     -18.0048      2.00000
     47     -17.9036      2.00000
     48     -17.9036      2.00000
     49     -17.7350      2.00000
     50     -17.5609      2.00000
     51     -17.5037      2.00000
     52     -17.4695      2.00000
     53     -17.4695      2.00000
     54     -17.4432      2.00000
     55     -17.4284      2.00000
     56     -17.4093      2.00000
     57     -17.4093      2.00000
     58     -17.3591      2.00000
     59     -17.3523      2.00000
     60     -17.3523      2.00000
     61     -17.3103      2.00000
     62     -17.2999      2.00000
     63     -17.2999      2.00000
     64     -17.2834      2.00000
     65     -17.2834      2.00000
     66     -17.2818      2.00000
     67     -17.2553      2.00000
     68     -17.2553      2.00000
     69     -17.2478      2.00000
     70     -17.2265      2.00000
     71     -17.2133      2.00000
     72     -17.1889      2.00000
     73     -17.1888      2.00000
     74     -17.1745      2.00000
     75     -17.1745      2.00000
     76     -17.1410      2.00000
     77     -17.1349      2.00000
     78     -17.1349      2.00000
     79     -17.1328      2.00000
     80     -17.1276      2.00000
     81     -17.1276      2.00000
     82     -17.1101      2.00000
     83     -17.0885      2.00000
     84     -17.0885      2.00000
     85     -17.0822      2.00000
     86     -17.0822      2.00000
     87     -17.0595      2.00000
     88     -17.0595      2.00000
     89     -17.0458      2.00000
     90     -17.0458      2.00000
     91     -17.0250      2.00000
     92     -17.0160      2.00000
     93     -17.0044      2.00000
     94     -16.9960      2.00000
     95     -16.9960      2.00000
     96     -16.9879      2.00000
     97     -16.9479      2.00000
     98     -16.9479      2.00000
     99     -16.9418      2.00000
    100     -16.9307      2.00000
    101     -16.9299      2.00000
    102     -16.9299      2.00000
    103     -16.8889      2.00000
    104     -16.8882      2.00000
    105     -16.8882      2.00000
    106     -16.8701      2.00000
    107     -16.8701      2.00000
    108     -16.8617      2.00000
    109     -16.8485      2.00000
    110     -16.8485      2.00000
    111     -16.8338      2.00000
    112     -16.8338      2.00000
    113     -16.8219      2.00000
    114     -16.8092      2.00000
    115     -16.8092      2.00000
    116     -16.8002      2.00000
    117     -16.8002      2.00000
    118     -16.7873      2.00000
    119     -16.7765      2.00000
    120     -16.7765      2.00000
    121     -16.7273      2.00000
    122     -16.6891      2.00000
    123     -16.6891      2.00000
    124     -16.6614      2.00000
    125     -16.6105      2.00000
    126     -16.6105      2.00000
    127     -16.6028      2.00000
    128     -16.5722      2.00000
    129     -16.5722      2.00000
    130     -16.3769      2.00000
    131     -16.2803      2.00000
    132     -16.2803      2.00000
    133     -16.2649      2.00000
    134     -16.2632      2.00000
    135     -16.2632      2.00000
    136     -16.2153      2.00000
    137     -16.0813      2.00000
    138     -16.0813      2.00000
    139     -15.7455      2.00000
    140     -15.6365      2.00000
    141     -15.6365      2.00000
    142     -15.5572      2.00000
    143     -15.5497      2.00000
    144     -15.5496      2.00000
    145     -15.5320      2.00000
    146     -15.5320      2.00000
    147     -15.5058      2.00000
    148     -15.4565      2.00000
    149     -15.4414      2.00000
    150     -15.4414      2.00000
    151     -15.4212      2.00000
    152     -15.4212      2.00000
    153     -15.4079      2.00000
    154     -15.3859      2.00000
    155     -15.3859      2.00000
    156     -15.3831      2.00000
    157     -15.3416      2.00000
    158     -15.3170      2.00000
    159     -15.3170      2.00000
    160     -15.3037      2.00000
    161     -15.3037      2.00000
    162     -15.2937      2.00000
    163     -15.2853      2.00000
    164     -15.2749      2.00000
    165     -15.2749      2.00000
    166     -15.2687      2.00000
    167     -15.2687      2.00000
    168     -15.2498      2.00000
    169     -15.2198      2.00000
    170     -15.2198      2.00000
    171     -15.2036      2.00000
    172     -15.1434      2.00000
    173     -15.1434      2.00000
    174     -15.1345      2.00000
    175     -15.1081      2.00000
    176     -15.1081      2.00000
    177     -15.0794      2.00000
    178     -15.0770      2.00000
    179     -15.0663      2.00000
    180     -15.0663      2.00000
    181     -15.0509      2.00000
    182     -15.0115      2.00000
    183     -15.0042      2.00000
    184     -15.0042      2.00000
    185     -14.9703      2.00000
    186     -14.9703      2.00000
    187     -14.9520      2.00000
    188     -14.9372      2.00000
    189     -14.8743      2.00000
    190     -14.8378      2.00000
    191     -14.8378      2.00000
    192     -14.8156      2.00000
    193     -14.8156      2.00000
    194     -14.8140      2.00000
    195     -14.7897      2.00000
    196     -14.2945      2.00000
    197     -14.1624      2.00000
    198     -10.9466      2.00000
    199      -5.4829      2.00000
    200      -5.2887      2.00000
    201      -5.1738      2.00000
    202      -5.1716      2.00000
    203      -5.1716      2.00000
    204      -5.0503      2.00000
    205      -5.0503      2.00000
    206      -5.0397      2.00000
    207      -5.0397      2.00000
    208      -5.0155      2.00000
    209      -4.9465      2.00000
    210      -4.8399      2.00000
    211      -4.8399      2.00000
    212      -4.8073      2.00000
    213      -4.8073      2.00000
    214      -4.6955      2.00000
    215      -4.5948      2.00000
    216      -4.5948      2.00000
    217      -3.2816      2.00000
    218      -3.2740      2.00000
    219      -3.2740      2.00000
    220      -3.2524      2.00000
    221      -3.1819      2.00000
    222      -3.1819      2.00000
    223      -3.1609      2.00000
    224      -3.1609      2.00000
    225      -3.1193      2.00000
    226      -3.1119      2.00000
    227      -2.9930      2.00000
    228      -2.9879      2.00000
    229      -2.9879      2.00000
    230      -2.9645      2.00000
    231      -2.9645      2.00000
    232      -2.9622      2.00000
    233      -2.9092      2.00000
    234      -2.8859      2.00000
    235      -2.8859      2.00000
    236      -2.8649      2.00000
    237      -2.8222      2.00000
    238      -2.8069      2.00000
    239      -2.8069      2.00000
    240      -2.8033      2.00000
    241      -2.7926      2.00000
    242      -2.7926      2.00000
    243      -2.7701      2.00000
    244      -2.6949      2.00000
    245      -2.6949      2.00000
    246      -2.6882      2.00000
    247      -2.6882      2.00000
    248      -2.6648      2.00000
    249      -2.6648      2.00000
    250      -2.6608      2.00000
    251      -2.6176      2.00000
    252      -2.6142      2.00000
    253      -2.6142      2.00000
    254      -2.5998      2.00000
    255      -2.5801      2.00000
    256      -2.5687      2.00000
    257      -2.5324      2.00000
    258      -2.5324      2.00000
    259      -2.5067      2.00000
    260      -2.4891      2.00000
    261      -2.4891      2.00000
    262      -2.4243      2.00000
    263      -2.4243      2.00000
    264      -2.4142      2.00000
    265      -2.4142      2.00000
    266      -2.3921      2.00000
    267      -2.3188      2.00000
    268      -2.2559      2.00000
    269      -2.2472      2.00000
    270      -2.2472      2.00000
    271      -2.1735      2.00000
    272      -2.1735      2.00000
    273      -2.0916      2.00000
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    504       9.5938      0.00000
    505       9.6134      0.00000
    506       9.6277      0.00000
    507       9.6345      0.00000
    508       9.6634      0.00000
    509       9.6906      0.00000
    510       9.7116      0.00000
    511       9.7249      0.00000
    512       9.7454      0.00000
    513       9.7694      0.00000
    514       9.7761      0.00000
    515       9.7975      0.00000
    516       9.8139      0.00000
    517       9.8269      0.00000
    518       9.8523      0.00000
    519       9.8668      0.00000
    520       9.8881      0.00000
    521       9.9160      0.00000
    522       9.9548      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.414 -15.123   0.023  -0.067  -0.043  -0.029   0.084   0.053
-15.123  18.444  -0.029   0.085   0.054   0.037  -0.107  -0.068
  0.023  -0.029  -8.617   0.026   0.020  10.379  -0.035  -0.027
 -0.067   0.085   0.026  -8.695  -0.053  -0.035  10.482   0.070
 -0.043   0.054   0.020  -0.053  -8.646  -0.027   0.070  10.418
 -0.029   0.037  10.379  -0.035  -0.027 -12.353   0.047   0.036
  0.084  -0.107  -0.035  10.482   0.070   0.047 -12.493  -0.094
  0.053  -0.068  -0.027   0.070  10.418   0.036  -0.094 -12.406
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.085   0.254   0.163  -0.037   0.111   0.071
  0.521   0.138  -0.081   0.237   0.152  -0.020   0.061   0.039
 -0.085  -0.081   2.210  -0.039  -0.042   0.263  -0.037  -0.030
  0.254   0.237  -0.039   2.378   0.111  -0.037   0.379   0.079
  0.163   0.152  -0.042   0.111   2.259  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.037  -0.030   0.036  -0.011  -0.009
  0.111   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.071   0.039  -0.030   0.079   0.304  -0.009   0.024   0.048


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


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

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3154.02173  3154.02173  3154.02173
  Ewald  -16775.09992-16775.08289-15965.34999    -0.01317     0.00839     0.00360
  Hartree  5653.58291  5653.59627  5989.80661    -0.00695     0.00360     0.00091
  E(xc)   -4052.81322 -4052.81333 -4048.63449    -0.00015     0.00001     0.00000
  Local   -2130.15242 -2130.18614 -3203.24586     0.01711    -0.01166    -0.00451
  n-local -2180.58973 -2180.58932 -2191.78807     0.00237     0.00011     0.00020
  augment  1163.48807  1163.49030  1162.82594    -0.00019    -0.00002    -0.00001
  Kinetic 15129.02790 15129.02715 15059.67788    -0.00019    -0.00052    -0.00032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.53468   -38.53624   -42.68625    -0.00117    -0.00008    -0.00013
  in kB     -37.68203   -37.68355   -41.74174    -0.00115    -0.00007    -0.00013
  external pressure =      -39.04 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.923E+02 0.593E+01 0.111E+03   -.110E+03 0.338E+01 -.138E+03   0.174E+02 -.931E+01 0.273E+02   0.442E-03 -.177E-03 0.537E-03
   0.952E+02 0.242E+01 0.106E+03   -.112E+03 0.719E+01 -.132E+03   0.172E+02 -.961E+01 0.261E+02   0.447E-03 -.180E-03 0.716E-03
   0.736E+02 -.773E+00 0.970E+02   -.892E+02 0.114E+02 -.126E+03   0.156E+02 -.107E+02 0.290E+02   0.360E-03 -.209E-03 0.414E-03
   -.894E+02 -.399E+01 -.101E+03   0.106E+03 -.604E+01 0.129E+03   -.169E+02 0.100E+02 -.281E+02   -.406E-03 0.194E-03 -.409E-03
   -.797E+02 -.876E+00 -.112E+03   0.964E+02 -.898E+01 0.139E+03   -.167E+02 0.985E+01 -.267E+02   -.430E-03 0.225E-03 -.699E-03
   -.846E+02 0.243E+01 -.961E+02   0.100E+03 -.135E+02 0.123E+03   -.154E+02 0.111E+02 -.274E+02   -.393E-03 0.209E-03 -.603E-03
   -.513E+02 0.770E+02 0.111E+03   0.519E+02 -.967E+02 -.138E+03   -.611E+00 0.197E+02 0.273E+02   -.682E-04 0.473E-03 0.539E-03
   -.497E+02 0.812E+02 0.106E+03   0.500E+02 -.101E+03 -.132E+03   -.277E+00 0.197E+02 0.261E+02   -.693E-04 0.476E-03 0.716E-03
   -.361E+02 0.641E+02 0.970E+02   0.347E+02 -.830E+02 -.126E+03   0.143E+01 0.189E+02 0.290E+02   -.150E-06 0.419E-03 0.415E-03
   0.481E+02 -.754E+02 -.101E+03   -.479E+02 0.951E+02 0.129E+03   -.226E+00 -.197E+02 -.281E+02   0.368E-04 -.448E-03 -.409E-03
   0.406E+02 -.686E+02 -.112E+03   -.404E+02 0.880E+02 0.139E+03   -.173E+00 -.194E+02 -.267E+02   0.219E-04 -.486E-03 -.699E-03
   0.402E+02 -.745E+02 -.961E+02   -.383E+02 0.933E+02 0.123E+03   -.192E+01 -.188E+02 -.274E+02   0.159E-04 -.445E-03 -.601E-03
   -.410E+02 -.829E+02 0.111E+03   0.578E+02 0.933E+02 -.138E+03   -.167E+02 -.104E+02 0.273E+02   -.375E-03 -.296E-03 0.540E-03
   -.455E+02 -.836E+02 0.106E+03   0.624E+02 0.937E+02 -.132E+03   -.169E+02 -.101E+02 0.261E+02   -.379E-03 -.297E-03 0.716E-03
   -.375E+02 -.634E+02 0.970E+02   0.545E+02 0.716E+02 -.126E+03   -.171E+02 -.820E+01 0.290E+02   -.361E-03 -.209E-03 0.416E-03
   0.412E+02 0.794E+02 -.101E+03   -.584E+02 -.890E+02 0.129E+03   0.171E+02 0.964E+01 -.281E+02   0.370E-03 0.256E-03 -.409E-03
   0.391E+02 0.695E+02 -.112E+03   -.560E+02 -.790E+02 0.139E+03   0.169E+02 0.955E+01 -.267E+02   0.410E-03 0.261E-03 -.701E-03
   0.444E+02 0.721E+02 -.961E+02   -.617E+02 -.798E+02 0.123E+03   0.173E+02 0.775E+01 -.274E+02   0.376E-03 0.236E-03 -.602E-03
   -.941E+02 -.369E+01 0.107E+03   0.111E+03 -.582E+01 -.134E+03   -.171E+02 0.952E+01 0.267E+02   -.442E-03 0.177E-03 0.623E-03
   -.807E+02 -.271E+00 0.982E+02   0.975E+02 -.970E+01 -.125E+03   -.167E+02 0.997E+01 0.266E+02   -.424E-03 0.224E-03 0.671E-03
   -.106E+03 -.104E+02 0.105E+03   0.124E+03 0.194E+01 -.132E+03   -.186E+02 0.844E+01 0.274E+02   -.476E-03 0.162E-03 0.392E-03
   0.902E+02 0.238E+01 -.978E+02   -.107E+03 0.789E+01 0.125E+03   0.167E+02 -.103E+02 -.274E+02   0.412E-03 -.192E-03 -.508E-03
   0.767E+02 0.130E+01 -.108E+03   -.932E+02 0.880E+01 0.136E+03   0.165E+02 -.101E+02 -.287E+02   0.377E-03 -.204E-03 -.430E-03
   0.105E+03 0.561E+01 -.110E+03   -.123E+03 0.353E+01 0.136E+03   0.179E+02 -.915E+01 -.259E+02   0.473E-03 -.165E-03 -.718E-03
   0.503E+02 -.797E+02 0.107E+03   -.506E+02 0.993E+02 -.134E+03   0.330E+00 -.196E+02 0.267E+02   0.679E-04 -.473E-03 0.622E-03
   0.406E+02 -.698E+02 0.982E+02   -.403E+02 0.893E+02 -.125E+03   -.271E+00 -.195E+02 0.266E+02   0.198E-04 -.481E-03 0.672E-03
   0.618E+02 -.862E+02 0.105E+03   -.638E+02 0.107E+03 -.132E+03   0.199E+01 -.203E+02 0.274E+02   0.985E-04 -.491E-03 0.390E-03
   -.471E+02 0.769E+02 -.978E+02   0.466E+02 -.965E+02 0.125E+03   0.513E+00 0.196E+02 -.274E+02   -.403E-04 0.456E-03 -.510E-03
   -.395E+02 0.658E+02 -.108E+03   0.390E+02 -.851E+02 0.136E+03   0.488E+00 0.194E+02 -.287E+02   -.129E-04 0.429E-03 -.432E-03
   -.575E+02 0.883E+02 -.110E+03   0.585E+02 -.108E+03 0.136E+03   -.102E+01 0.201E+02 -.259E+02   -.939E-04 0.494E-03 -.720E-03
   0.439E+02 0.834E+02 0.107E+03   -.607E+02 -.935E+02 -.134E+03   0.168E+02 0.101E+02 0.267E+02   0.375E-03 0.295E-03 0.622E-03
   0.401E+02 0.701E+02 0.982E+02   -.571E+02 -.796E+02 -.125E+03   0.170E+02 0.950E+01 0.266E+02   0.408E-03 0.257E-03 0.673E-03
   0.438E+02 0.966E+02 0.105E+03   -.604E+02 -.108E+03 -.132E+03   0.166E+02 0.119E+02 0.274E+02   0.377E-03 0.331E-03 0.391E-03
   -.430E+02 -.793E+02 -.978E+02   0.603E+02 0.886E+02 0.125E+03   -.173E+02 -.937E+01 -.274E+02   -.374E-03 -.261E-03 -.509E-03
   -.372E+02 -.671E+02 -.108E+03   0.542E+02 0.763E+02 0.136E+03   -.170E+02 -.925E+01 -.287E+02   -.366E-03 -.226E-03 -.433E-03
   -.478E+02 -.939E+02 -.110E+03   0.646E+02 0.105E+03 0.136E+03   -.169E+02 -.109E+02 -.259E+02   -.378E-03 -.328E-03 -.719E-03
   -.639E+02 -.281E+02 0.689E+01   0.896E+02 0.479E+02 -.698E+01   -.257E+02 -.197E+02 0.927E-01   -.589E-03 -.443E-03 0.145E-04
   -.634E+02 -.256E+02 0.494E+01   0.892E+02 0.449E+02 -.468E+01   -.258E+02 -.193E+02 -.256E+00   -.620E-03 -.470E-03 0.154E-03
   -.646E+02 -.225E+02 -.119E+02   0.905E+02 0.413E+02 0.113E+02   -.258E+02 -.188E+02 0.663E+00   -.618E-03 -.458E-03 -.163E-03
   0.635E+02 0.261E+02 0.534E+01   -.891E+02 -.456E+02 -.524E+01   0.256E+02 0.195E+02 -.997E-01   0.592E-03 0.444E-03 0.117E-03
   0.642E+02 0.242E+02 -.702E+01   -.903E+02 -.434E+02 0.708E+01   0.262E+02 0.191E+02 -.517E-01   0.677E-03 0.532E-03 -.131E-04
   0.643E+02 0.234E+02 0.205E+01   -.900E+02 -.426E+02 -.160E+01   0.257E+02 0.191E+02 -.441E+00   0.593E-03 0.435E-03 -.112E-03
   0.563E+02 -.412E+02 0.689E+01   -.862E+02 0.536E+02 -.698E+01   0.299E+02 -.124E+02 0.927E-01   0.679E-03 -.289E-03 0.151E-04
   0.539E+02 -.421E+02 0.494E+01   -.835E+02 0.548E+02 -.468E+01   0.296E+02 -.127E+02 -.256E+00   0.720E-03 -.302E-03 0.153E-03
   0.518E+02 -.448E+02 -.119E+02   -.810E+02 0.577E+02 0.113E+02   0.292E+02 -.130E+02 0.663E+00   0.706E-03 -.305E-03 -.163E-03
   -.544E+02 0.419E+02 0.534E+01   0.840E+02 -.543E+02 -.524E+01   -.297E+02 0.124E+02 -.997E-01   -.681E-03 0.291E-03 0.116E-03
   -.531E+02 0.434E+02 -.702E+01   0.827E+02 -.566E+02 0.708E+01   -.296E+02 0.131E+02 -.517E-01   -.801E-03 0.317E-03 -.143E-04
   -.524E+02 0.440E+02 0.205E+01   0.818E+02 -.566E+02 -.160E+01   -.294E+02 0.127E+02 -.441E+00   -.674E-03 0.297E-03 -.111E-03
   0.756E+01 0.694E+02 0.689E+01   -.333E+01 -.101E+03 -.698E+01   -.423E+01 0.321E+02 0.929E-01   -.906E-04 0.729E-03 0.144E-04
   0.956E+01 0.677E+02 0.494E+01   -.571E+01 -.997E+02 -.468E+01   -.384E+01 0.320E+02 -.256E+00   -.987E-04 0.771E-03 0.152E-03
   0.129E+02 0.672E+02 -.119E+02   -.946E+01 -.990E+02 0.113E+02   -.340E+01 0.318E+02 0.663E+00   -.905E-04 0.761E-03 -.164E-03
   -.910E+01 -.680E+02 0.534E+01   0.502E+01 0.999E+02 -.524E+01   0.407E+01 -.319E+02 -.997E-01   0.903E-04 -.734E-03 0.117E-03
   -.111E+02 -.677E+02 -.702E+01   0.761E+01 0.999E+02 0.708E+01   0.346E+01 -.322E+02 -.518E-01   0.125E-03 -.848E-03 -.146E-04
   -.119E+02 -.674E+02 0.205E+01   0.812E+01 0.992E+02 -.160E+01   0.374E+01 -.318E+02 -.441E+00   0.817E-04 -.731E-03 -.110E-03
   -.848E+02 0.110E+02 0.708E+01   0.113E+03 0.404E+01 -.744E+01   -.282E+02 -.150E+02 0.363E+00   -.544E-03 -.301E-03 0.198E-04
   -.865E+02 0.117E+02 0.743E+01   0.115E+03 0.313E+01 -.797E+01   -.285E+02 -.148E+02 0.534E+00   -.552E-03 -.302E-03 0.164E-03
   -.892E+02 0.126E+02 -.186E+02   0.118E+03 0.190E+01 0.201E+02   -.288E+02 -.145E+02 -.147E+01   -.554E-03 -.288E-03 -.194E-03
   0.853E+02 -.100E+02 0.724E+01   -.114E+03 -.499E+01 -.756E+01   0.282E+02 0.150E+02 0.321E+00   0.544E-03 0.297E-03 0.106E-03
   0.965E+02 -.232E+02 -.617E+01   -.126E+03 0.869E+01 0.613E+01   0.297E+02 0.145E+02 0.369E-01   0.580E-03 0.337E-03 -.948E-05
   0.882E+02 -.112E+02 0.901E+01   -.117E+03 -.357E+01 -.108E+02   0.285E+02 0.148E+02 0.180E+01   0.547E-03 0.294E-03 -.580E-04
   0.329E+02 -.790E+02 0.708E+01   -.600E+02 0.959E+02 -.744E+01   0.271E+02 -.169E+02 0.363E+00   0.536E-03 -.323E-03 0.197E-04
   0.332E+02 -.807E+02 0.743E+01   -.602E+02 0.981E+02 -.797E+01   0.271E+02 -.173E+02 0.534E+00   0.538E-03 -.327E-03 0.163E-03
   0.337E+02 -.835E+02 -.186E+02   -.606E+02 0.101E+03 0.201E+02   0.270E+02 -.177E+02 -.147E+01   0.528E-03 -.335E-03 -.193E-03
   -.339E+02 0.789E+02 0.724E+01   0.611E+02 -.958E+02 -.756E+01   -.271E+02 0.169E+02 0.321E+00   -.530E-03 0.322E-03 0.105E-03
   -.281E+02 0.952E+02 -.617E+01   0.556E+02 -.114E+03 0.613E+01   -.275E+02 0.185E+02 0.377E-01   -.583E-03 0.334E-03 -.953E-05
   -.344E+02 0.820E+02 0.901E+01   0.614E+02 -.993E+02 -.108E+02   -.271E+02 0.173E+02 0.180E+01   -.529E-03 0.326E-03 -.582E-04
   0.519E+02 0.680E+02 0.708E+01   -.530E+02 -.999E+02 -.744E+01   0.106E+01 0.319E+02 0.363E+00   0.114E-04 0.626E-03 0.191E-04
   0.533E+02 0.691E+02 0.743E+01   -.548E+02 -.101E+03 -.797E+01   0.146E+01 0.321E+02 0.534E+00   0.144E-04 0.631E-03 0.164E-03
   0.555E+02 0.709E+02 -.186E+02   -.573E+02 -.103E+03 0.201E+02   0.185E+01 0.322E+02 -.147E+01   0.261E-04 0.624E-03 -.193E-03
   -.513E+02 -.688E+02 0.724E+01   0.524E+02 0.101E+03 -.756E+01   -.111E+01 -.320E+02 0.321E+00   -.135E-04 -.620E-03 0.106E-03
   -.684E+02 -.720E+02 -.617E+01   0.707E+02 0.105E+03 0.613E+01   -.226E+01 -.330E+02 0.373E-01   0.219E-05 -.675E-03 -.969E-05
   -.538E+02 -.707E+02 0.901E+01   0.553E+02 0.103E+03 -.108E+02   -.146E+01 -.321E+02 0.180E+01   -.180E-04 -.621E-03 -.571E-04
   -.187E-03 -.621E-03 0.319E+02   0.268E-03 0.661E-03 -.647E+02   -.827E-04 -.376E-04 0.328E+02   0.393E-06 -.644E-06 0.854E-05
   -.172E-03 -.293E-03 0.524E+02   0.146E-03 0.283E-03 -.813E+02   0.292E-04 0.106E-04 0.289E+02   -.857E-06 -.235E-06 0.140E-03
   -.324E-03 -.174E-02 -.714E+02   0.168E-03 0.177E-02 0.997E+02   0.157E-03 -.371E-04 -.283E+02   -.136E-07 -.549E-06 -.131E-03
   -.863E-04 0.666E-03 0.380E+02   0.245E-03 -.668E-03 -.708E+02   -.161E-03 -.441E-06 0.328E+02   -.243E-06 0.351E-06 0.118E-03
   -.115E-02 -.525E-03 -.611E+00   0.117E-02 0.513E-03 0.241E+00   -.296E-04 0.634E-05 0.382E+00   0.245E-06 0.119E-05 -.230E-04
   0.487E-03 0.270E-03 0.428E+02   -.367E-03 -.170E-03 -.754E+02   -.128E-03 -.102E-03 0.326E+02   0.666E-06 0.393E-06 -.525E-04
   0.106E+03 0.496E+02 0.138E+02   -.104E+03 -.502E+02 -.136E+02   -.196E+01 0.618E+00 -.135E+00   0.727E-04 0.983E-04 0.234E-04
   0.104E+03 0.428E+02 0.331E+02   -.102E+03 -.437E+02 -.321E+02   -.187E+01 0.955E+00 -.102E+01   0.555E-04 0.340E-04 0.300E-03
   0.108E+03 0.449E+02 -.555E+02   -.106E+03 -.462E+02 0.544E+02   -.181E+01 0.123E+01 0.107E+01   0.494E-04 0.227E-04 -.345E-03
   -.107E+03 -.486E+02 0.205E+02   0.105E+03 0.494E+02 -.200E+02   0.193E+01 -.743E+00 -.535E+00   -.688E-04 -.955E-04 0.194E-03
   -.871E+02 -.723E+01 -.111E+02   0.865E+02 0.102E+02 0.110E+02   0.546E+00 -.302E+01 0.969E-01   -.240E-04 -.377E-05 -.218E-04
   -.110E+03 -.520E+02 0.116E+02   0.108E+03 0.530E+02 -.119E+02   0.188E+01 -.101E+01 0.270E+00   -.764E-04 -.113E-03 -.146E-03
   -.960E+02 0.672E+02 0.138E+02   0.956E+02 -.652E+02 -.136E+02   0.445E+00 -.201E+01 -.135E+00   -.121E-03 0.149E-04 0.243E-04
   -.889E+02 0.685E+02 0.331E+02   0.888E+02 -.664E+02 -.321E+02   0.108E+00 -.210E+01 -.102E+01   -.559E-04 0.333E-04 0.300E-03
   -.927E+02 0.707E+02 -.555E+02   0.929E+02 -.685E+02 0.544E+02   -.164E+00 -.218E+01 0.107E+01   -.424E-04 0.330E-04 -.346E-03
   0.954E+02 -.681E+02 0.205E+02   -.951E+02 0.660E+02 -.200E+02   -.323E+00 0.205E+01 -.535E+00   0.115E-03 -.143E-04 0.194E-03
   0.498E+02 -.718E+02 -.111E+02   -.521E+02 0.698E+02 0.110E+02   0.234E+01 0.198E+01 0.969E-01   0.128E-04 -.169E-04 -.193E-04
   0.100E+03 -.691E+02 0.116E+02   -.999E+02 0.670E+02 -.119E+02   -.627E-01 0.213E+01 0.270E+00   0.134E-03 -.112E-04 -.146E-03
   -.102E+02 -.117E+03 0.138E+02   0.865E+01 0.115E+03 -.136E+02   0.152E+01 0.139E+01 -.135E+00   0.495E-04 -.114E-03 0.245E-04
   -.149E+02 -.111E+03 0.331E+02   0.131E+02 0.110E+03 -.321E+02   0.176E+01 0.114E+01 -.102E+01   -.283E-06 -.664E-04 0.297E-03
   -.149E+02 -.116E+03 -.555E+02   0.129E+02 0.115E+03 0.544E+02   0.197E+01 0.949E+00 0.107E+01   -.478E-05 -.547E-04 -.343E-03
   0.112E+02 0.117E+03 0.205E+02   -.962E+01 -.115E+03 -.200E+02   -.161E+01 -.130E+01 -.535E+00   -.486E-04 0.107E-03 0.193E-03
   0.373E+02 0.790E+02 -.111E+02   -.344E+02 -.801E+02 0.110E+02   -.289E+01 0.104E+01 0.969E-01   0.907E-05 0.173E-04 -.195E-04
   0.988E+01 0.121E+03 0.116E+02   -.806E+01 -.120E+03 -.119E+02   -.182E+01 -.112E+01 0.270E+00   -.602E-04 0.123E-03 -.144E-03
   0.387E-03 0.612E-03 -.301E+02   -.366E-03 -.631E-03 0.309E+02   -.209E-04 0.107E-04 -.841E+00   -.100E-05 0.480E-06 0.244E-04
   -.306E-02 0.415E-03 -.886E+02   0.300E-02 -.387E-03 0.880E+02   0.676E-04 -.104E-04 0.604E+00   -.405E-06 -.625E-06 -.457E-03
   -.118E-02 -.157E-02 -.425E+02   0.114E-02 0.156E-02 0.427E+02   0.480E-04 0.303E-04 -.171E+00   -.279E-06 -.903E-06 -.273E-03
   -.430E-03 -.202E-02 0.716E+02   0.440E-03 0.197E-02 -.710E+02   -.316E-05 0.458E-04 -.562E+00   0.217E-05 0.351E-06 0.481E-03
   0.204E-02 0.207E-02 0.134E+02   -.203E-02 -.203E-02 -.148E+02   -.149E-04 -.423E-04 0.138E+01   0.138E-05 -.186E-06 0.734E-04
   -.197E-04 -.260E-02 0.581E+02   0.150E-04 0.258E-02 -.585E+02   -.374E-05 0.309E-04 0.340E+00   0.669E-06 -.163E-06 0.158E-03
   -.561E-03 -.178E-02 -.398E+02   0.555E-03 0.177E-02 0.402E+02   0.139E-04 0.165E-04 -.358E+00   0.132E-05 0.364E-06 -.113E-03
   -.189E-04 -.274E-03 -.372E+02   0.103E-04 0.254E-03 0.384E+02   0.404E-05 0.169E-04 -.123E+01   0.796E-06 -.129E-07 -.111E-03
   0.210E-02 -.425E-02 -.690E+02   -.206E-02 0.418E-02 0.683E+02   -.356E-04 0.820E-04 0.677E+00   0.839E-07 0.472E-06 -.496E-03
   -.525E-03 0.349E-03 0.632E+02   0.500E-03 -.348E-03 -.632E+02   0.220E-04 -.710E-05 0.305E-01   -.126E-06 -.730E-06 0.318E-03
   -.741E-03 0.249E-03 0.682E+02   0.778E-03 -.262E-03 -.677E+02   -.319E-04 0.121E-04 -.521E+00   -.367E-06 -.143E-05 0.420E-03
   0.460E-03 0.298E-02 0.294E+02   -.472E-03 -.293E-02 -.301E+02   0.197E-04 -.474E-04 0.629E+00   -.117E-05 -.832E-06 -.433E-04
   0.100E+02 0.410E+02 0.635E+01   -.111E+02 -.404E+02 -.621E+01   0.114E+01 -.646E+00 -.136E+00   0.620E-04 0.314E-04 0.117E-04
   0.812E+01 0.404E+02 0.512E+01   -.921E+01 -.397E+02 -.448E+01   0.109E+01 -.753E+00 -.647E+00   0.448E-04 0.409E-04 0.148E-03
   0.773E+01 0.401E+02 -.119E+02   -.885E+01 -.392E+02 0.113E+02   0.113E+01 -.882E+00 0.630E+00   0.479E-04 0.469E-04 -.163E-03
   -.970E+01 -.403E+02 0.549E+01   0.109E+02 0.395E+02 -.506E+01   -.116E+01 0.736E+00 -.428E+00   -.646E-04 -.293E-04 0.972E-04
   -.589E+01 -.439E+02 -.572E+01   0.628E+01 0.434E+02 0.573E+01   -.391E+00 0.549E+00 -.119E-01   -.417E-04 -.377E-04 -.737E-05
   -.939E+01 -.396E+02 0.399E+01   0.106E+02 0.389E+02 -.412E+01   -.119E+01 0.796E+00 0.133E+00   -.717E-04 -.280E-04 -.733E-04
   -.405E+02 -.118E+02 0.634E+01   0.405E+02 0.105E+02 -.621E+01   -.108E-01 0.131E+01 -.136E+00   -.583E-04 0.395E-04 0.126E-04
   -.391E+02 -.132E+02 0.512E+01   0.390E+02 0.119E+02 -.448E+01   0.107E+00 0.132E+01 -.646E+00   -.587E-04 0.189E-04 0.148E-03
   -.385E+02 -.133E+02 -.119E+02   0.383E+02 0.119E+02 0.113E+02   0.200E+00 0.142E+01 0.630E+00   -.659E-04 0.195E-04 -.165E-03
   0.397E+02 0.117E+02 0.549E+01   -.397E+02 -.104E+02 -.506E+01   -.586E-01 -.137E+01 -.428E+00   0.579E-04 -.418E-04 0.977E-04
   0.410E+02 0.169E+02 -.572E+01   -.407E+02 -.162E+02 0.573E+01   -.280E+00 -.613E+00 -.118E-01   0.558E-04 -.177E-04 -.803E-05
   0.390E+02 0.117E+02 0.399E+01   -.389E+02 -.103E+02 -.412E+01   -.945E-01 -.143E+01 0.133E+00   0.603E-04 -.481E-04 -.739E-04
   0.305E+02 -.292E+02 0.635E+01   -.294E+02 0.298E+02 -.621E+01   -.113E+01 -.665E+00 -.136E+00   -.534E-05 -.694E-04 0.130E-04
   0.309E+02 -.272E+02 0.512E+01   -.297E+02 0.278E+02 -.448E+01   -.120E+01 -.567E+00 -.647E+00   0.150E-04 -.585E-04 0.147E-03
   0.308E+02 -.267E+02 -.119E+02   -.295E+02 0.272E+02 0.113E+02   -.133E+01 -.535E+00 0.630E+00   0.163E-04 -.665E-04 -.163E-03
   -.300E+02 0.285E+02 0.549E+01   0.288E+02 -.292E+02 -.506E+01   0.122E+01 0.635E+00 -.428E+00   0.688E-05 0.717E-04 0.980E-04
   -.351E+02 0.271E+02 -.572E+01   0.344E+02 -.271E+02 0.573E+01   0.671E+00 0.637E-01 -.117E-01   -.126E-04 0.565E-04 -.870E-05
   -.296E+02 0.280E+02 0.399E+01   0.284E+02 -.286E+02 -.412E+01   0.128E+01 0.632E+00 0.133E+00   0.117E-04 0.766E-04 -.737E-04
   0.247E-03 0.105E-03 -.750E+02   -.273E-03 -.109E-03 0.829E+02   0.310E-04 0.311E-05 -.785E+01   -.361E-07 0.171E-08 0.435E-04
   -.357E-03 -.148E-05 0.580E+02   0.371E-03 -.159E-04 -.652E+02   -.189E-04 0.244E-04 0.723E+01   -.913E-08 0.316E-07 -.339E-04
   0.163E-03 0.210E-03 -.711E+02   -.187E-03 -.229E-03 0.790E+02   0.181E-04 0.203E-04 -.791E+01   0.980E-07 0.577E-07 0.643E-05
   0.622E-04 -.156E-04 -.747E+02   -.807E-04 0.127E-04 0.826E+02   0.177E-04 0.439E-05 -.788E+01   0.122E-07 -.408E-07 0.254E-04
   -.487E-04 -.783E-04 -.635E+02   0.509E-04 0.793E-04 0.708E+02   -.649E-06 -.323E-05 -.731E+01   -.844E-07 -.187E-08 0.319E-04
 -----------------------------------------------------------------------------------------------
   0.666E-03 0.481E-03 -.745E+02   -.200E-12 -.269E-12 0.711E-13   -.617E-03 -.388E-03 0.746E+02   0.433E-05 -.291E-06 0.192E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84336      0.68317      0.42707         0.001506     -0.005152     -0.009335
      2.84358      0.68812      7.33378        -0.005459     -0.005592     -0.003974
      2.93700      0.73902     14.21943         0.011914     -0.003070     -0.010676
      1.89851      7.56379      6.38303        -0.009746     -0.000769      0.010480
      1.83199      7.57763     13.29223        -0.003970     -0.003157      0.005110
      1.82876      7.52659     20.22717        -0.013265     -0.000086      0.011090
      7.53882      2.12084      0.42706         0.003711      0.003862     -0.009354
      7.53444      2.11855      7.33378         0.007546     -0.001937     -0.004002
      7.44362      2.17401     14.21943        -0.003296      0.011919     -0.010631
     -2.72360      6.13468      6.38303         0.005520     -0.008069      0.010506
     -2.70230      6.07012     13.29224         0.004708     -0.001836      0.005104
     -2.65651      6.09286     20.22717         0.006682     -0.011431      0.011105
      3.94605      5.46840      0.42706        -0.005200      0.001271     -0.009326
      3.95022      5.46575      7.33378        -0.002079      0.007490     -0.004012
      3.94759      5.35937     14.21943        -0.008669     -0.008811     -0.010649
      0.82510      2.84636      6.38303         0.004236      0.008823      0.010477
      0.87034      2.89707     13.29224        -0.000775      0.004997      0.005132
      0.82776      2.92538     20.22717         0.006539      0.011501      0.011097
      1.93031      7.58330      3.88005        -0.001029      0.002738     -0.008011
      1.83071      7.57358     10.77597        -0.003199     -0.001687     -0.004204
      1.98534      7.62194     17.73125         0.007268     -0.000821     -0.003483
      2.88426      0.71375      2.92940         0.010121      0.000201      0.009748
      2.89685      0.71672      9.83603         0.015381      0.002357      0.010780
      2.80766      0.66916     16.71723        -0.006961     -0.001115      0.000743
     -2.75639      6.15246      3.88005        -0.001869     -0.002267     -0.007998
     -2.69818      6.07107     10.77597         0.003057     -0.001912     -0.004217
     -2.81740      6.18080     17.73125        -0.002902      0.006661     -0.003455
      7.49191      2.14095      2.92940        -0.005215      0.008681      0.009749
      7.48304      2.15038      9.83602        -0.009757      0.012162      0.010779
      7.56879      2.09691     16.71723         0.004456     -0.005435      0.000749
      0.82610      2.80907      3.88005         0.002884     -0.000481     -0.007989
      0.86747      2.90017     10.77597         0.000124      0.003621     -0.004197
      0.83204      2.74207     17.73126        -0.004364     -0.005886     -0.003515
      3.95209      5.41771      2.92939        -0.004913     -0.008866      0.009760
      3.94835      5.40531      9.83602        -0.005661     -0.014544      0.010777
      3.95176      5.50634     16.71722         0.002479      0.006575      0.000734
     -0.85220      4.03357      1.67690         0.004964      0.010544      0.002369
     -0.84917      4.02864      8.57312         0.004148      0.010667      0.003424
     -0.83757      4.01880     15.48686         0.004185      0.011795     -0.002867
      5.62478      4.24317      5.12499        -0.006259     -0.008771     -0.002976
      5.66270      4.18832     12.03289        -0.000260     -0.010531      0.001812
      5.61861      4.24519     18.97225        -0.007754     -0.007341      0.002605
      1.70901      5.51759      1.67690        -0.011620     -0.000975      0.002368
      1.71176      5.52268      8.57312        -0.011272     -0.001759      0.003415
      1.71446      5.53768     15.48683        -0.012279     -0.002312     -0.002847
      3.06508      2.74963      5.12500         0.010725     -0.001035     -0.002977
      3.09361      2.80992     12.03290         0.009213      0.005020      0.001810
      3.06640      2.74325     18.97225         0.010195     -0.003034      0.002598
     -0.85679      6.99366      1.67690         0.006631     -0.009571      0.002372
     -0.86258      6.99350      8.57312         0.007103     -0.008930      0.003423
     -0.87691      6.98835     15.48685         0.008091     -0.009449     -0.002849
      5.63837      1.27963      5.12500        -0.004461      0.009795     -0.002981
      5.57189      1.27420     12.03289        -0.008970      0.005462      0.001793
      5.64320      1.28394     18.97225        -0.002460      0.010432      0.002609
      5.01786      1.03661      1.65247         0.013370     -0.001756      0.000100
      5.02500      1.03223      8.54047         0.013743     -0.001042     -0.009423
      5.02949      1.01975     15.57479         0.014784     -0.004444      0.009105
     -0.24082      7.23872      5.10557        -0.014150      0.004184     -0.000818
     -0.30841      7.22659     12.03308        -0.010147     -0.003008     -0.000294
     -0.24917      7.24880     18.86459        -0.014736      0.007034     -0.007386
      6.14550      3.82728      1.65248        -0.005185      0.012450      0.000093
      6.14572      3.83566      8.54048        -0.005978      0.012423     -0.009421
      6.15426      3.84580     15.57479        -0.003534      0.015006      0.009116
     -1.37242      4.44449      5.10557         0.003430     -0.014316     -0.000829
     -1.32813      4.39201     12.03305         0.007656     -0.007261     -0.000227
     -1.37700      4.43222     18.86457         0.001330     -0.016319     -0.007388
      3.16489      3.40852      1.65248        -0.008213     -0.010715      0.000096
      3.15752      3.40452      8.54047        -0.007771     -0.011417     -0.009419
      3.14444      3.40687     15.57480        -0.011176     -0.010628      0.009073
      1.61325      4.86161      5.10557         0.010700      0.010157     -0.000831
      1.63652      4.92621     12.03307         0.002485      0.010274     -0.000240
      1.62617      4.86378     18.86458         0.013423      0.009265     -0.007396
      0.00001      0.00000      1.88949        -0.000002      0.000001     -0.012610
     -4.77607      8.27241      8.91077         0.000002     -0.000001     -0.018445
      4.77607      8.27241     15.03700         0.000001     -0.000003      0.019671
      0.00001      0.00000      5.35479        -0.000003     -0.000003     -0.016780
     -4.77607      8.27240     12.01962        -0.000009     -0.000005      0.012703
      0.00000      0.00001     19.32485        -0.000008     -0.000003     -0.013450
      1.19903      2.08293      1.65962        -0.006244     -0.001285     -0.000507
      1.19094      2.05408      8.62762        -0.006008     -0.002461      0.002180
      1.17959      2.02524     15.44161        -0.006932     -0.006920     -0.002259
      3.57638      6.19626      5.13816         0.006240      0.002203     -0.000171
      3.63445      6.35283     12.03312         0.014261      0.005684      0.001131
      3.59291      6.22770     18.92012         0.005920      0.003027     -0.001496
      2.37271      8.26933      1.65961         0.004222     -0.004763     -0.000506
      7.17781      0.00434      8.62762         0.005138     -0.003958      0.002161
      7.20844      0.00892     15.44161         0.009472     -0.002515     -0.002286
     -2.37822      8.27151      5.13816        -0.005039      0.004300     -0.000166
     -2.54286      8.24352     12.03312        -0.012062      0.009509      0.001135
     -2.41372      8.27012     18.92013        -0.005590      0.003597     -0.001503
     -3.57172      6.19256      1.65961         0.002015      0.006038     -0.000497
      5.95949      6.21399      8.62762         0.000855      0.006433      0.002172
      5.94019      6.23823     15.44161        -0.002545      0.009488     -0.002255
     -1.19815      2.07705      5.13816        -0.001219     -0.006504     -0.000167
     -1.09160      1.94846     12.03312        -0.002201     -0.015190      0.001124
     -1.17920      2.04701     18.92012        -0.000314     -0.006657     -0.001498
      0.00000      5.51494      6.88502        -0.000001     -0.000009      0.006677
     -0.00002      5.51492     13.74008         0.000011      0.000017      0.000601
     -0.00000      5.51493     20.64888         0.000010      0.000016      0.005917
      4.77608      2.75747      6.85767         0.000009     -0.000000     -0.000121
      4.77607      2.75748     13.74778        -0.000001     -0.000006     -0.012330
      4.77608      2.75747     20.66029        -0.000008      0.000009     -0.001479
      4.77608      2.75747      3.41219         0.000009      0.000004      0.002261
      4.77607      2.75747     10.33508        -0.000004     -0.000004      0.007692
      4.77607      2.75746     17.23268         0.000013      0.000006     -0.003683
      0.00000      5.51494      3.38733        -0.000003     -0.000008      0.000827
     -0.00000      5.51494     10.31966         0.000005     -0.000002      0.000749
      0.00000      5.51494     17.15108         0.000006      0.000005     -0.003863
      3.66674      0.24996      1.67152         0.000305      0.002797     -0.002834
      3.67202      0.25174      8.57997         0.001658      0.001951     -0.004806
      3.67253      0.25015     15.49082         0.001661      0.000679      0.002482
      1.11190      8.02206      5.12927        -0.000604     -0.001588     -0.002439
      1.03307      8.01936     12.03393        -0.000064     -0.002527      0.003177
      1.10557      8.02410     18.94302        -0.000555     -0.000383      0.004426
      7.50232      3.05050      1.67152        -0.002551     -0.001123     -0.002813
      7.49813      3.05419      8.57997        -0.002387      0.000394     -0.004777
      7.49923      3.05542     15.49083        -0.001352      0.001028      0.002460
     -2.72717      5.22432      5.12926         0.001689      0.000238     -0.002469
     -2.68543      5.15739     12.03393         0.002231      0.001187      0.003187
     -2.72579      5.21781     18.94302         0.000438     -0.000259      0.004370
      3.15919      4.97194      1.67152         0.002272     -0.001662     -0.002837
      3.15808      4.96648      8.57997         0.000805     -0.002212     -0.004761
      3.15645      4.96683     15.49082        -0.000150     -0.001682      0.002438
      1.61528      3.29845      5.12926        -0.001078      0.001337     -0.002439
      1.65235      3.36807     12.03393        -0.002128      0.001337      0.003144
      1.62022      3.30290     18.94302         0.000069      0.000616      0.004440
      0.00000      0.00000      6.33367         0.000005     -0.000002      0.002754
      4.77608      8.27240     14.03592        -0.000005      0.000006     -0.003394
      0.00000      0.00001     20.30236        -0.000006      0.000001      0.008824
     -4.77607      8.27241      2.86769        -0.000001      0.000001      0.012964
      0.00000      0.00000      9.90972         0.000001     -0.000003     -0.003929
 -----------------------------------------------------------------------------------
    total drift:                                0.000053      0.000092      0.004324


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.13323330 eV

  energy  without entropy=     -926.13323330  energy(sigma->0) =     -926.13323330
 
 d Force = 0.9677936E-02[ 0.128E-02, 0.181E-01]  d Energy = 0.9593665E-02 0.843E-04
 d Force = 0.2089797E+02[ 0.208E+02, 0.210E+02]  d Ewald  = 0.2089790E+02 0.680E-04


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.53468     -0.00117     -0.00013
     -0.00117    -38.53624     -0.00008
     -0.00013     -0.00008    -42.68625
  FORCES: max atom, RMS     0.019671    0.011070
  FORCE total and by dimension    0.126707    0.019671
  Stress total and by dimension   69.224849   42.686254
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.310E-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    0.02: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61208.08 KBytes
  max/ min on nodes  :       5726.61       4775.45

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   14.44: real time   14.51


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.73: 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) :-0.1862858E-03  (-0.3484097E-02)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8038722 magnetization 

 Broyden mixing:
  rms(total) = 0.72504E-02    rms(broyden)= 0.72390E-02
  rms(prec ) = 0.73250E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49516.88131176
  -Hartree energ DENC   =    -17295.77763903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.51958788
  PAW double counting   =    101850.63521583  -101846.03324086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8033.82540988
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13341975 eV

  energy without entropy =     -926.13341975  energy(sigma->0) =     -926.13341975


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




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


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

 eigenvalue-minimisations  :  4167
 total energy-change (2. order) :-0.7111098E-04  (-0.9747787E-04)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8045637 magnetization 

 Broyden mixing:
  rms(total) = 0.21368E-02    rms(broyden)= 0.21291E-02
  rms(prec ) = 0.22467E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1187
  1.1187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49516.88131176
  -Hartree energ DENC   =    -17295.47329938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49826852
  PAW double counting   =    101824.09230807  -101819.48868228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.11015211
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13349086 eV

  energy without entropy =     -926.13349086  energy(sigma->0) =     -926.13349086


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




----------------------------------------- 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    0.90: 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  :  4792
 total energy-change (2. order) : 0.1541912E-04  (-0.3515260E-05)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8041025 magnetization 

 Broyden mixing:
  rms(total) = 0.11554E-02    rms(broyden)= 0.11543E-02
  rms(prec ) = 0.12120E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6386
  1.0071  2.2701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49516.88131176
  -Hartree energ DENC   =    -17295.45014015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49778943
  PAW double counting   =    101818.07231069  -101813.46250405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.13899768
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13347544 eV

  energy without entropy =     -926.13347544  energy(sigma->0) =     -926.13347544


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




----------------------------------------- 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    0.78: real time    0.78
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.32

 eigenvalue-minimisations  :  4002
 total energy-change (2. order) : 0.2142813E-05  (-0.2500234E-05)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8033282 magnetization 

 Broyden mixing:
  rms(total) = 0.39069E-03    rms(broyden)= 0.38997E-03
  rms(prec ) = 0.41400E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4530
  2.2417  1.0587  1.0587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49516.88131176
  -Hartree energ DENC   =    -17295.44747468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49845074
  PAW double counting   =    101811.48223045  -101806.86412157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.15062456
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13347330 eV

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


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




----------------------------------------- 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    0.54: real time    0.54
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.04: real time    1.04

 eigenvalue-minimisations  :  2546
 total energy-change (2. order) : 0.3175228E-07  (-0.1644841E-06)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8033282 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49516.88131176
  -Hartree energ DENC   =    -17295.43100182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49685784
  PAW double counting   =    101810.36218724  -101805.74261072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.16697212
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13347326 eV

  energy without entropy =     -926.13347326  energy(sigma->0) =     -926.13347326


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.7492       2 -71.5067       3 -71.3510       4 -71.6116       5 -71.2468
       6 -71.6800       7 -71.7492       8 -71.5067       9 -71.3510      10 -71.6116
      11 -71.2469      12 -71.6800      13 -71.7492      14 -71.5067      15 -71.3510
      16 -71.6116      17 -71.2469      18 -71.6800      19 -71.7084      20 -71.2507
      21 -71.6305      22 -71.7272      23 -71.3588      24 -71.4952      25 -71.7084
      26 -71.2507      27 -71.6305      28 -71.7272      29 -71.3588      30 -71.4952
      31 -71.7084      32 -71.2507      33 -71.6305      34 -71.7272      35 -71.3588
      36 -71.4952      37 -71.9661      38 -71.6733      39 -71.6876      40 -71.9068
      41 -71.4196      42 -71.9158      43 -71.9661      44 -71.6733      45 -71.6876
      46 -71.9068      47 -71.4196      48 -71.9159      49 -71.9661      50 -71.6733
      51 -71.6876      52 -71.9068      53 -71.4196      54 -71.9158      55 -71.9683
      56 -71.6528      57 -71.6498      58 -71.8940      59 -71.3532      60 -71.8860
      61 -71.9683      62 -71.6528      63 -71.6498      64 -71.8940      65 -71.3532
      66 -71.8859      67 -71.9683      68 -71.6528      69 -71.6498      70 -71.8940
      71 -71.3532      72 -71.8860      73 -71.4758      74 -70.7868      75 -70.6549
      76 -71.3846      77 -68.8034      78 -71.2999      79 -44.9039      80 -44.5585
      81 -44.5510      82 -44.8040      83 -43.9567      84 -44.8100      85 -44.9039
      86 -44.5585      87 -44.5510      88 -44.8040      89 -43.9567      90 -44.8100
      91 -44.9039      92 -44.5585      93 -44.5510      94 -44.8040      95 -43.9567
      96 -44.8100      97 -44.9958      98 -44.6406      99 -45.2059     100 -44.9129
     101 -44.7602     102 -45.0756     103 -45.1448     104 -44.6982     105 -44.9521
     106 -45.0912     107 -44.6417     108 -44.9554     109 -86.8093     110 -86.5049
     111 -86.5039     112 -86.7375     113 -86.2746     114 -86.7360     115 -86.8093
     116 -86.5049     117 -86.5039     118 -86.7375     119 -86.2746     120 -86.7360
     121 -86.8093     122 -86.5049     123 -86.5039     124 -86.7375     125 -86.2746
     126 -86.7360     127 -36.1005     128 -34.6431     129 -35.9862     130 -36.1969
     131 -34.8738
 
 
 
 E-fermi :   3.2311     XC(G=0): -10.0088     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3129      2.00000
      2     -36.2608      2.00000
      3     -36.2108      2.00000
      4     -36.1979      2.00000
      5     -36.1108      2.00000
      6     -36.0792      2.00000
      7     -36.0738      2.00000
      8     -36.0350      2.00000
      9     -36.0305      2.00000
     10     -36.0280      2.00000
     11     -36.0280      2.00000
     12     -35.9358      2.00000
     13     -35.9327      2.00000
     14     -35.9327      2.00000
     15     -35.9325      2.00000
     16     -35.9299      2.00000
     17     -35.9299      2.00000
     18     -35.8719      2.00000
     19     -35.8138      2.00000
     20     -35.7691      2.00000
     21     -35.7535      2.00000
     22     -35.6855      2.00000
     23     -35.6826      2.00000
     24     -35.6826      2.00000
     25     -35.6765      2.00000
     26     -35.6731      2.00000
     27     -35.6731      2.00000
     28     -35.0978      2.00000
     29     -35.0911      2.00000
     30     -35.0911      2.00000
     31     -18.5313      2.00000
     32     -18.4836      2.00000
     33     -18.4836      2.00000
     34     -18.4402      2.00000
     35     -18.4022      2.00000
     36     -18.3911      2.00000
     37     -18.3911      2.00000
     38     -18.3303      2.00000
     39     -18.3303      2.00000
     40     -18.2117      2.00000
     41     -18.2012      2.00000
     42     -18.1463      2.00000
     43     -18.1463      2.00000
     44     -18.1397      2.00000
     45     -18.1397      2.00000
     46     -18.0037      2.00000
     47     -17.9026      2.00000
     48     -17.9026      2.00000
     49     -17.7339      2.00000
     50     -17.5598      2.00000
     51     -17.5033      2.00000
     52     -17.4684      2.00000
     53     -17.4684      2.00000
     54     -17.4424      2.00000
     55     -17.4281      2.00000
     56     -17.4083      2.00000
     57     -17.4083      2.00000
     58     -17.3588      2.00000
     59     -17.3516      2.00000
     60     -17.3516      2.00000
     61     -17.3102      2.00000
     62     -17.2993      2.00000
     63     -17.2993      2.00000
     64     -17.2824      2.00000
     65     -17.2824      2.00000
     66     -17.2815      2.00000
     67     -17.2543      2.00000
     68     -17.2543      2.00000
     69     -17.2472      2.00000
     70     -17.2261      2.00000
     71     -17.2126      2.00000
     72     -17.1882      2.00000
     73     -17.1882      2.00000
     74     -17.1738      2.00000
     75     -17.1738      2.00000
     76     -17.1405      2.00000
     77     -17.1344      2.00000
     78     -17.1344      2.00000
     79     -17.1320      2.00000
     80     -17.1272      2.00000
     81     -17.1272      2.00000
     82     -17.1100      2.00000
     83     -17.0883      2.00000
     84     -17.0883      2.00000
     85     -17.0819      2.00000
     86     -17.0819      2.00000
     87     -17.0591      2.00000
     88     -17.0591      2.00000
     89     -17.0454      2.00000
     90     -17.0454      2.00000
     91     -17.0250      2.00000
     92     -17.0158      2.00000
     93     -17.0041      2.00000
     94     -16.9956      2.00000
     95     -16.9956      2.00000
     96     -16.9874      2.00000
     97     -16.9473      2.00000
     98     -16.9473      2.00000
     99     -16.9416      2.00000
    100     -16.9306      2.00000
    101     -16.9293      2.00000
    102     -16.9293      2.00000
    103     -16.8883      2.00000
    104     -16.8878      2.00000
    105     -16.8878      2.00000
    106     -16.8696      2.00000
    107     -16.8696      2.00000
    108     -16.8614      2.00000
    109     -16.8481      2.00000
    110     -16.8481      2.00000
    111     -16.8330      2.00000
    112     -16.8330      2.00000
    113     -16.8209      2.00000
    114     -16.8090      2.00000
    115     -16.8090      2.00000
    116     -16.7999      2.00000
    117     -16.7999      2.00000
    118     -16.7865      2.00000
    119     -16.7760      2.00000
    120     -16.7760      2.00000
    121     -16.7269      2.00000
    122     -16.6888      2.00000
    123     -16.6888      2.00000
    124     -16.6606      2.00000
    125     -16.6102      2.00000
    126     -16.6102      2.00000
    127     -16.6022      2.00000
    128     -16.5716      2.00000
    129     -16.5716      2.00000
    130     -16.3779      2.00000
    131     -16.2808      2.00000
    132     -16.2807      2.00000
    133     -16.2654      2.00000
    134     -16.2634      2.00000
    135     -16.2634      2.00000
    136     -16.2156      2.00000
    137     -16.0819      2.00000
    138     -16.0819      2.00000
    139     -15.7438      2.00000
    140     -15.6345      2.00000
    141     -15.6345      2.00000
    142     -15.5555      2.00000
    143     -15.5485      2.00000
    144     -15.5485      2.00000
    145     -15.5303      2.00000
    146     -15.5303      2.00000
    147     -15.5052      2.00000
    148     -15.4550      2.00000
    149     -15.4404      2.00000
    150     -15.4404      2.00000
    151     -15.4205      2.00000
    152     -15.4205      2.00000
    153     -15.4080      2.00000
    154     -15.3853      2.00000
    155     -15.3853      2.00000
    156     -15.3830      2.00000
    157     -15.3407      2.00000
    158     -15.3166      2.00000
    159     -15.3166      2.00000
    160     -15.3030      2.00000
    161     -15.3030      2.00000
    162     -15.2928      2.00000
    163     -15.2838      2.00000
    164     -15.2736      2.00000
    165     -15.2736      2.00000
    166     -15.2675      2.00000
    167     -15.2675      2.00000
    168     -15.2495      2.00000
    169     -15.2193      2.00000
    170     -15.2193      2.00000
    171     -15.2020      2.00000
    172     -15.1429      2.00000
    173     -15.1429      2.00000
    174     -15.1341      2.00000
    175     -15.1079      2.00000
    176     -15.1079      2.00000
    177     -15.0786      2.00000
    178     -15.0768      2.00000
    179     -15.0664      2.00000
    180     -15.0664      2.00000
    181     -15.0502      2.00000
    182     -15.0112      2.00000
    183     -15.0029      2.00000
    184     -15.0029      2.00000
    185     -14.9703      2.00000
    186     -14.9703      2.00000
    187     -14.9510      2.00000
    188     -14.9358      2.00000
    189     -14.8726      2.00000
    190     -14.8372      2.00000
    191     -14.8372      2.00000
    192     -14.8159      2.00000
    193     -14.8159      2.00000
    194     -14.8143      2.00000
    195     -14.7889      2.00000
    196     -14.2950      2.00000
    197     -14.1611      2.00000
    198     -10.9493      2.00000
    199      -5.4831      2.00000
    200      -5.2888      2.00000
    201      -5.1740      2.00000
    202      -5.1721      2.00000
    203      -5.1721      2.00000
    204      -5.0508      2.00000
    205      -5.0508      2.00000
    206      -5.0402      2.00000
    207      -5.0402      2.00000
    208      -5.0158      2.00000
    209      -4.9467      2.00000
    210      -4.8404      2.00000
    211      -4.8404      2.00000
    212      -4.8077      2.00000
    213      -4.8077      2.00000
    214      -4.6959      2.00000
    215      -4.5953      2.00000
    216      -4.5953      2.00000
    217      -3.2815      2.00000
    218      -3.2736      2.00000
    219      -3.2736      2.00000
    220      -3.2529      2.00000
    221      -3.1814      2.00000
    222      -3.1814      2.00000
    223      -3.1604      2.00000
    224      -3.1604      2.00000
    225      -3.1189      2.00000
    226      -3.1117      2.00000
    227      -2.9925      2.00000
    228      -2.9875      2.00000
    229      -2.9875      2.00000
    230      -2.9640      2.00000
    231      -2.9640      2.00000
    232      -2.9619      2.00000
    233      -2.9088      2.00000
    234      -2.8854      2.00000
    235      -2.8854      2.00000
    236      -2.8643      2.00000
    237      -2.8218      2.00000
    238      -2.8065      2.00000
    239      -2.8065      2.00000
    240      -2.8029      2.00000
    241      -2.7921      2.00000
    242      -2.7920      2.00000
    243      -2.7695      2.00000
    244      -2.6945      2.00000
    245      -2.6945      2.00000
    246      -2.6877      2.00000
    247      -2.6877      2.00000
    248      -2.6644      2.00000
    249      -2.6644      2.00000
    250      -2.6608      2.00000
    251      -2.6172      2.00000
    252      -2.6136      2.00000
    253      -2.6136      2.00000
    254      -2.5998      2.00000
    255      -2.5795      2.00000
    256      -2.5680      2.00000
    257      -2.5321      2.00000
    258      -2.5321      2.00000
    259      -2.5064      2.00000
    260      -2.4886      2.00000
    261      -2.4886      2.00000
    262      -2.4240      2.00000
    263      -2.4240      2.00000
    264      -2.4136      2.00000
    265      -2.4136      2.00000
    266      -2.3919      2.00000
    267      -2.3187      2.00000
    268      -2.2552      2.00000
    269      -2.2471      2.00000
    270      -2.2471      2.00000
    271      -2.1731      2.00000
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    499       9.5028      0.00000
    500       9.5266      0.00000
    501       9.5419      0.00000
    502       9.5600      0.00000
    503       9.5709      0.00000
    504       9.5870      0.00000
    505       9.6067      0.00000
    506       9.6161      0.00000
    507       9.6261      0.00000
    508       9.6538      0.00000
    509       9.6852      0.00000
    510       9.7029      0.00000
    511       9.7122      0.00000
    512       9.7314      0.00000
    513       9.7544      0.00000
    514       9.7584      0.00000
    515       9.7775      0.00000
    516       9.8032      0.00000
    517       9.8086      0.00000
    518       9.8367      0.00000
    519       9.8449      0.00000
    520       9.8524      0.00000
    521       9.8914      0.00000
    522       9.9190      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.414 -15.123   0.023  -0.067  -0.043  -0.029   0.084   0.053
-15.123  18.445  -0.029   0.085   0.054   0.037  -0.107  -0.068
  0.023  -0.029  -8.617   0.026   0.020  10.379  -0.035  -0.027
 -0.067   0.085   0.026  -8.695  -0.053  -0.035  10.483   0.070
 -0.043   0.054   0.020  -0.053  -8.646  -0.027   0.070  10.418
 -0.029   0.037  10.379  -0.035  -0.027 -12.354   0.047   0.036
  0.084  -0.107  -0.035  10.483   0.070   0.047 -12.493  -0.094
  0.053  -0.068  -0.027   0.070  10.418   0.036  -0.094 -12.406
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.085   0.254   0.163  -0.037   0.111   0.071
  0.521   0.138  -0.081   0.237   0.152  -0.020   0.061   0.039
 -0.085  -0.081   2.210  -0.038  -0.042   0.263  -0.037  -0.030
  0.254   0.237  -0.038   2.378   0.111  -0.037   0.379   0.079
  0.163   0.152  -0.042   0.111   2.259  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.037  -0.030   0.036  -0.011  -0.009
  0.111   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.071   0.039  -0.030   0.079   0.304  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.32: real time    1.32
    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  -16776.46210-16776.45023-15964.43610    -0.01140     0.00734     0.00425
  Hartree  5652.78329  5652.79541  5989.86435    -0.00676     0.00348     0.00108
  E(xc)   -4052.75912 -4052.75924 -4048.57988    -0.00015     0.00001    -0.00000
  Local   -2128.03302 -2128.06079 -3204.13964     0.01535    -0.01058    -0.00527
  n-local -2180.62931 -2180.62940 -2191.70267     0.00252    -0.00004     0.00027
  augment  1163.46635  1163.46859  1162.79308    -0.00019    -0.00002    -0.00001
  Kinetic 15128.84189 15128.84157 15059.24418    -0.00042    -0.00045    -0.00037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.77030   -38.77236   -42.93495    -0.00105    -0.00025    -0.00005
  in kB     -37.91243   -37.91444   -41.98493    -0.00103    -0.00025    -0.00005
  external pressure =      -39.27 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.923E+02 0.593E+01 0.111E+03   -.110E+03 0.337E+01 -.138E+03   0.174E+02 -.931E+01 0.273E+02   -.927E-03 0.593E-04 -.106E-02
   0.952E+02 0.242E+01 0.106E+03   -.112E+03 0.718E+01 -.132E+03   0.172E+02 -.961E+01 0.261E+02   -.120E-02 0.352E-04 -.828E-03
   0.736E+02 -.787E+00 0.970E+02   -.892E+02 0.115E+02 -.126E+03   0.156E+02 -.107E+02 0.290E+02   -.643E-03 0.256E-04 -.133E-02
   -.894E+02 -.399E+01 -.101E+03   0.106E+03 -.604E+01 0.129E+03   -.169E+02 0.100E+02 -.281E+02   0.794E-03 -.107E-03 0.125E-02
   -.797E+02 -.884E+00 -.112E+03   0.964E+02 -.898E+01 0.139E+03   -.167E+02 0.986E+01 -.267E+02   0.778E-03 -.213E-03 0.505E-03
   -.846E+02 0.245E+01 -.960E+02   0.100E+03 -.135E+02 0.123E+03   -.153E+02 0.111E+02 -.274E+02   0.543E-03 -.947E-04 0.142E-02
   -.513E+02 0.770E+02 0.111E+03   0.519E+02 -.967E+02 -.138E+03   -.613E+00 0.197E+02 0.273E+02   0.410E-03 -.836E-03 -.106E-02
   -.497E+02 0.812E+02 0.106E+03   0.500E+02 -.101E+03 -.132E+03   -.281E+00 0.197E+02 0.261E+02   0.571E-03 -.106E-02 -.830E-03
   -.361E+02 0.641E+02 0.970E+02   0.347E+02 -.829E+02 -.126E+03   0.143E+01 0.189E+02 0.290E+02   0.296E-03 -.570E-03 -.133E-02
   0.481E+02 -.754E+02 -.101E+03   -.479E+02 0.950E+02 0.129E+03   -.231E+00 -.197E+02 -.281E+02   -.306E-03 0.738E-03 0.125E-02
   0.406E+02 -.686E+02 -.112E+03   -.404E+02 0.880E+02 0.139E+03   -.180E+00 -.194E+02 -.267E+02   -.206E-03 0.781E-03 0.507E-03
   0.402E+02 -.745E+02 -.960E+02   -.383E+02 0.933E+02 0.123E+03   -.193E+01 -.188E+02 -.274E+02   -.190E-03 0.516E-03 0.142E-02
   -.410E+02 -.829E+02 0.111E+03   0.578E+02 0.933E+02 -.138E+03   -.167E+02 -.104E+02 0.273E+02   0.517E-03 0.774E-03 -.106E-02
   -.455E+02 -.836E+02 0.106E+03   0.624E+02 0.937E+02 -.132E+03   -.169E+02 -.101E+02 0.261E+02   0.634E-03 0.102E-02 -.830E-03
   -.375E+02 -.633E+02 0.970E+02   0.545E+02 0.715E+02 -.126E+03   -.171E+02 -.819E+01 0.290E+02   0.341E-03 0.543E-03 -.133E-02
   0.412E+02 0.794E+02 -.101E+03   -.584E+02 -.890E+02 0.129E+03   0.171E+02 0.963E+01 -.281E+02   -.488E-03 -.631E-03 0.125E-02
   0.391E+02 0.695E+02 -.112E+03   -.560E+02 -.790E+02 0.139E+03   0.169E+02 0.955E+01 -.267E+02   -.576E-03 -.568E-03 0.504E-03
   0.444E+02 0.721E+02 -.960E+02   -.617E+02 -.798E+02 0.123E+03   0.173E+02 0.775E+01 -.274E+02   -.350E-03 -.421E-03 0.142E-02
   -.941E+02 -.369E+01 0.107E+03   0.111E+03 -.582E+01 -.134E+03   -.171E+02 0.952E+01 0.267E+02   0.983E-03 -.387E-04 -.130E-02
   -.807E+02 -.286E+00 0.982E+02   0.975E+02 -.968E+01 -.125E+03   -.167E+02 0.997E+01 0.266E+02   0.842E-03 -.136E-03 -.855E-03
   -.105E+03 -.104E+02 0.105E+03   0.124E+03 0.196E+01 -.132E+03   -.186E+02 0.843E+01 0.274E+02   0.132E-02 -.135E-03 -.849E-03
   0.901E+02 0.238E+01 -.977E+02   -.107E+03 0.788E+01 0.125E+03   0.167E+02 -.103E+02 -.274E+02   -.619E-03 0.135E-03 0.107E-02
   0.767E+02 0.130E+01 -.108E+03   -.932E+02 0.880E+01 0.136E+03   0.165E+02 -.101E+02 -.287E+02   -.625E-03 0.173E-03 0.104E-02
   0.105E+03 0.561E+01 -.110E+03   -.123E+03 0.354E+01 0.136E+03   0.179E+02 -.915E+01 -.259E+02   -.121E-02 0.143E-03 0.997E-03
   0.503E+02 -.797E+02 0.107E+03   -.506E+02 0.993E+02 -.134E+03   0.330E+00 -.196E+02 0.267E+02   -.457E-03 0.868E-03 -.130E-02
   0.406E+02 -.698E+02 0.982E+02   -.403E+02 0.892E+02 -.125E+03   -.278E+00 -.195E+02 0.266E+02   -.304E-03 0.799E-03 -.859E-03
   0.617E+02 -.862E+02 0.105E+03   -.637E+02 0.106E+03 -.132E+03   0.199E+01 -.203E+02 0.274E+02   -.543E-03 0.121E-02 -.847E-03
   -.471E+02 0.769E+02 -.977E+02   0.466E+02 -.965E+02 0.125E+03   0.518E+00 0.196E+02 -.274E+02   0.193E-03 -.605E-03 0.107E-02
   -.395E+02 0.658E+02 -.108E+03   0.390E+02 -.851E+02 0.136E+03   0.495E+00 0.193E+02 -.287E+02   0.162E-03 -.626E-03 0.104E-02
   -.575E+02 0.883E+02 -.110E+03   0.585E+02 -.108E+03 0.136E+03   -.102E+01 0.201E+02 -.259E+02   0.477E-03 -.112E-02 0.993E-03
   0.439E+02 0.834E+02 0.107E+03   -.607E+02 -.935E+02 -.134E+03   0.168E+02 0.101E+02 0.267E+02   -.524E-03 -.829E-03 -.130E-02
   0.401E+02 0.701E+02 0.982E+02   -.571E+02 -.796E+02 -.125E+03   0.170E+02 0.949E+01 0.266E+02   -.543E-03 -.662E-03 -.858E-03
   0.437E+02 0.965E+02 0.105E+03   -.603E+02 -.108E+03 -.132E+03   0.166E+02 0.119E+02 0.274E+02   -.774E-03 -.107E-02 -.847E-03
   -.430E+02 -.793E+02 -.977E+02   0.603E+02 0.886E+02 0.125E+03   -.173E+02 -.936E+01 -.274E+02   0.428E-03 0.470E-03 0.107E-02
   -.372E+02 -.671E+02 -.108E+03   0.542E+02 0.763E+02 0.136E+03   -.170E+02 -.924E+01 -.287E+02   0.461E-03 0.452E-03 0.104E-02
   -.477E+02 -.939E+02 -.110E+03   0.646E+02 0.105E+03 0.136E+03   -.169E+02 -.109E+02 -.259E+02   0.732E-03 0.980E-03 0.993E-03
   -.638E+02 -.280E+02 0.688E+01   0.894E+02 0.478E+02 -.697E+01   -.257E+02 -.197E+02 0.885E-01   0.103E-02 0.919E-03 0.557E-04
   -.633E+02 -.255E+02 0.494E+01   0.891E+02 0.448E+02 -.467E+01   -.258E+02 -.193E+02 -.263E+00   0.945E-03 0.741E-03 0.176E-03
   -.646E+02 -.224E+02 -.119E+02   0.904E+02 0.412E+02 0.113E+02   -.258E+02 -.188E+02 0.667E+00   0.957E-03 0.804E-03 -.247E-03
   0.634E+02 0.260E+02 0.532E+01   -.890E+02 -.455E+02 -.522E+01   0.256E+02 0.195E+02 -.987E-01   -.105E-02 -.835E-03 -.173E-03
   0.641E+02 0.241E+02 -.701E+01   -.902E+02 -.433E+02 0.706E+01   0.262E+02 0.191E+02 -.500E-01   -.909E-03 -.857E-03 -.160E-03
   0.642E+02 0.233E+02 0.207E+01   -.899E+02 -.425E+02 -.163E+01   0.257E+02 0.191E+02 -.439E+00   -.109E-02 -.817E-03 0.445E-03
   0.562E+02 -.412E+02 0.688E+01   -.861E+02 0.536E+02 -.697E+01   0.299E+02 -.124E+02 0.886E-01   -.131E-02 0.431E-03 0.558E-04
   0.537E+02 -.421E+02 0.493E+01   -.833E+02 0.548E+02 -.467E+01   0.296E+02 -.127E+02 -.263E+00   -.111E-02 0.445E-03 0.176E-03
   0.517E+02 -.447E+02 -.119E+02   -.809E+02 0.577E+02 0.113E+02   0.292E+02 -.130E+02 0.668E+00   -.117E-02 0.431E-03 -.245E-03
   -.542E+02 0.419E+02 0.532E+01   0.839E+02 -.543E+02 -.522E+01   -.297E+02 0.124E+02 -.987E-01   0.125E-02 -.491E-03 -.175E-03
   -.529E+02 0.434E+02 -.701E+01   0.826E+02 -.565E+02 0.706E+01   -.296E+02 0.131E+02 -.501E-01   0.119E-02 -.357E-03 -.161E-03
   -.523E+02 0.439E+02 0.207E+01   0.817E+02 -.566E+02 -.162E+01   -.294E+02 0.126E+02 -.440E+00   0.125E-02 -.533E-03 0.444E-03
   0.760E+01 0.693E+02 0.689E+01   -.337E+01 -.101E+03 -.697E+01   -.423E+01 0.321E+02 0.887E-01   0.280E-03 -.135E-02 0.534E-04
   0.960E+01 0.676E+02 0.494E+01   -.575E+01 -.995E+02 -.467E+01   -.384E+01 0.320E+02 -.263E+00   0.171E-03 -.119E-02 0.176E-03
   0.129E+02 0.671E+02 -.119E+02   -.949E+01 -.989E+02 0.113E+02   -.340E+01 0.318E+02 0.667E+00   0.214E-03 -.123E-02 -.244E-03
   -.914E+01 -.679E+02 0.532E+01   0.506E+01 0.998E+02 -.522E+01   0.408E+01 -.319E+02 -.987E-01   -.195E-03 0.133E-02 -.174E-03
   -.111E+02 -.676E+02 -.701E+01   0.764E+01 0.998E+02 0.706E+01   0.347E+01 -.322E+02 -.501E-01   -.285E-03 0.121E-02 -.161E-03
   -.119E+02 -.673E+02 0.207E+01   0.815E+01 0.991E+02 -.162E+01   0.375E+01 -.318E+02 -.439E+00   -.165E-03 0.135E-02 0.444E-03
   -.848E+02 0.110E+02 0.708E+01   0.113E+03 0.402E+01 -.744E+01   -.282E+02 -.150E+02 0.359E+00   0.120E-02 0.175E-03 0.293E-04
   -.864E+02 0.117E+02 0.743E+01   0.115E+03 0.312E+01 -.797E+01   -.285E+02 -.148E+02 0.534E+00   0.118E-02 0.254E-03 -.590E-04
   -.891E+02 0.126E+02 -.186E+02   0.118E+03 0.190E+01 0.201E+02   -.288E+02 -.145E+02 -.147E+01   0.120E-02 0.150E-03 0.118E-03
   0.852E+02 -.100E+02 0.723E+01   -.113E+03 -.499E+01 -.755E+01   0.282E+02 0.150E+02 0.319E+00   -.120E-02 -.616E-04 -.121E-03
   0.965E+02 -.233E+02 -.615E+01   -.126E+03 0.874E+01 0.611E+01   0.297E+02 0.145E+02 0.392E-01   -.909E-03 -.320E-03 -.181E-03
   0.881E+02 -.112E+02 0.902E+01   -.117E+03 -.357E+01 -.108E+02   0.285E+02 0.148E+02 0.180E+01   -.124E-02 0.326E-04 0.189E-03
   0.329E+02 -.789E+02 0.708E+01   -.600E+02 0.958E+02 -.744E+01   0.271E+02 -.169E+02 0.358E+00   -.752E-03 0.950E-03 0.291E-04
   0.331E+02 -.807E+02 0.743E+01   -.602E+02 0.980E+02 -.797E+01   0.271E+02 -.173E+02 0.534E+00   -.807E-03 0.892E-03 -.596E-04
   0.337E+02 -.835E+02 -.186E+02   -.606E+02 0.101E+03 0.201E+02   0.270E+02 -.177E+02 -.147E+01   -.728E-03 0.959E-03 0.119E-03
   -.339E+02 0.788E+02 0.723E+01   0.610E+02 -.958E+02 -.755E+01   -.271E+02 0.169E+02 0.319E+00   0.653E-03 -.101E-02 -.122E-03
   -.281E+02 0.952E+02 -.615E+01   0.555E+02 -.114E+03 0.611E+01   -.274E+02 0.185E+02 0.399E-01   0.733E-03 -.633E-03 -.180E-03
   -.343E+02 0.819E+02 0.902E+01   0.614E+02 -.992E+02 -.108E+02   -.271E+02 0.173E+02 0.180E+01   0.593E-03 -.109E-02 0.189E-03
   0.519E+02 0.679E+02 0.708E+01   -.530E+02 -.998E+02 -.744E+01   0.107E+01 0.319E+02 0.358E+00   -.445E-03 -.112E-02 0.307E-04
   0.533E+02 0.690E+02 0.743E+01   -.548E+02 -.101E+03 -.797E+01   0.147E+01 0.321E+02 0.534E+00   -.368E-03 -.114E-02 -.582E-04
   0.554E+02 0.709E+02 -.186E+02   -.573E+02 -.103E+03 0.201E+02   0.186E+01 0.322E+02 -.147E+01   -.462E-03 -.111E-02 0.117E-03
   -.513E+02 -.688E+02 0.723E+01   0.524E+02 0.101E+03 -.755E+01   -.112E+01 -.320E+02 0.319E+00   0.549E-03 0.107E-02 -.122E-03
   -.684E+02 -.719E+02 -.615E+01   0.707E+02 0.105E+03 0.611E+01   -.226E+01 -.330E+02 0.395E-01   0.180E-03 0.950E-03 -.181E-03
   -.537E+02 -.707E+02 0.902E+01   0.552E+02 0.103E+03 -.108E+02   -.146E+01 -.321E+02 0.180E+01   0.648E-03 0.106E-02 0.187E-03
   -.172E-03 -.584E-03 0.318E+02   0.254E-03 0.626E-03 -.646E+02   -.831E-04 -.376E-04 0.327E+02   -.108E-05 -.236E-05 -.890E-03
   -.144E-03 -.311E-03 0.523E+02   0.136E-03 0.302E-03 -.812E+02   0.549E-05 0.913E-05 0.289E+02   -.216E-05 -.352E-06 -.126E-02
   -.323E-03 -.173E-02 -.713E+02   0.184E-03 0.178E-02 0.996E+02   0.137E-03 -.483E-04 -.283E+02   -.152E-05 -.347E-05 0.122E-02
   -.799E-04 0.622E-03 0.379E+02   0.237E-03 -.627E-03 -.707E+02   -.160E-03 0.488E-05 0.328E+02   -.190E-05 -.415E-06 -.108E-02
   -.114E-02 -.531E-03 -.582E+00   0.117E-02 0.517E-03 0.212E+00   -.419E-04 0.328E-05 0.383E+00   -.544E-07 0.258E-05 -.950E-04
   0.455E-03 0.317E-03 0.427E+02   -.341E-03 -.203E-03 -.753E+02   -.119E-03 -.118E-03 0.326E+02   -.118E-05 -.282E-05 -.837E-03
   0.106E+03 0.497E+02 0.138E+02   -.104E+03 -.503E+02 -.136E+02   -.196E+01 0.615E+00 -.135E+00   -.359E-03 -.543E-03 -.784E-05
   0.104E+03 0.428E+02 0.331E+02   -.102E+03 -.438E+02 -.321E+02   -.187E+01 0.952E+00 -.102E+01   -.482E-03 -.906E-03 -.126E-04
   0.108E+03 0.449E+02 -.555E+02   -.106E+03 -.462E+02 0.544E+02   -.181E+01 0.123E+01 0.107E+01   -.402E-03 -.595E-03 -.836E-04
   -.107E+03 -.487E+02 0.205E+02   0.105E+03 0.494E+02 -.199E+02   0.193E+01 -.740E+00 -.534E+00   0.462E-03 0.657E-03 -.663E-04
   -.870E+02 -.725E+01 -.110E+02   0.865E+02 0.103E+02 0.109E+02   0.547E+00 -.301E+01 0.960E-01   0.361E-03 0.641E-03 -.359E-03
   -.110E+03 -.520E+02 0.116E+02   0.108E+03 0.530E+02 -.118E+02   0.188E+01 -.101E+01 0.272E+00   0.394E-03 0.498E-03 0.450E-03
   -.961E+02 0.671E+02 0.138E+02   0.956E+02 -.651E+02 -.136E+02   0.448E+00 -.201E+01 -.135E+00   0.653E-03 -.398E-04 -.759E-05
   -.890E+02 0.685E+02 0.331E+02   0.889E+02 -.664E+02 -.321E+02   0.111E+00 -.210E+01 -.102E+01   0.103E-02 0.416E-04 -.158E-04
   -.927E+02 0.707E+02 -.555E+02   0.929E+02 -.685E+02 0.544E+02   -.162E+00 -.218E+01 0.107E+01   0.711E-03 -.551E-04 -.842E-04
   0.955E+02 -.680E+02 0.205E+02   -.952E+02 0.660E+02 -.199E+02   -.326E+00 0.204E+01 -.534E+00   -.802E-03 0.713E-04 -.666E-04
   0.498E+02 -.717E+02 -.110E+02   -.521E+02 0.698E+02 0.109E+02   0.234E+01 0.198E+01 0.960E-01   -.741E-03 -.118E-04 -.362E-03
   0.100E+03 -.691E+02 0.116E+02   -.999E+02 0.669E+02 -.118E+02   -.647E-01 0.213E+01 0.272E+00   -.623E-03 0.937E-04 0.445E-03
   -.101E+02 -.117E+03 0.138E+02   0.856E+01 0.115E+03 -.136E+02   0.151E+01 0.139E+01 -.135E+00   -.290E-03 0.583E-03 -.102E-04
   -.148E+02 -.111E+03 0.331E+02   0.130E+02 0.110E+03 -.321E+02   0.176E+01 0.114E+01 -.102E+01   -.550E-03 0.867E-03 -.147E-04
   -.149E+02 -.116E+03 -.555E+02   0.129E+02 0.115E+03 0.544E+02   0.197E+01 0.950E+00 0.107E+01   -.310E-03 0.640E-03 -.840E-04
   0.111E+02 0.117E+03 0.205E+02   -.954E+01 -.115E+03 -.199E+02   -.161E+01 -.130E+01 -.534E+00   0.331E-03 -.728E-03 -.631E-04
   0.372E+02 0.790E+02 -.110E+02   -.343E+02 -.800E+02 0.109E+02   -.288E+01 0.103E+01 0.961E-01   0.379E-03 -.633E-03 -.362E-03
   0.984E+01 0.121E+03 0.116E+02   -.802E+01 -.120E+03 -.118E+02   -.181E+01 -.112E+01 0.272E+00   0.230E-03 -.590E-03 0.448E-03
   0.339E-03 0.556E-03 -.299E+02   -.343E-03 -.561E-03 0.307E+02   -.664E-05 0.310E-05 -.845E+00   0.261E-05 -.109E-05 0.396E-03
   -.302E-02 0.261E-03 -.885E+02   0.296E-02 -.253E-03 0.879E+02   0.650E-04 0.605E-06 0.602E+00   0.102E-05 0.295E-05 -.187E-03
   -.984E-03 -.149E-02 -.423E+02   0.935E-03 0.145E-02 0.425E+02   0.536E-04 0.415E-04 -.177E+00   -.198E-05 0.337E-05 0.719E-03
   -.379E-03 -.201E-02 0.715E+02   0.371E-03 0.200E-02 -.709E+02   0.768E-05 0.266E-04 -.560E+00   0.310E-05 0.787E-06 -.177E-03
   0.189E-02 0.211E-02 0.132E+02   -.189E-02 -.207E-02 -.145E+02   -.632E-05 -.444E-04 0.139E+01   0.285E-05 0.847E-07 -.736E-03
   -.459E-05 -.252E-02 0.580E+02   0.219E-04 0.249E-02 -.584E+02   -.187E-04 0.418E-04 0.344E+00   0.167E-05 0.123E-05 -.115E-03
   -.527E-03 -.170E-02 -.397E+02   0.515E-03 0.169E-02 0.401E+02   0.169E-04 0.139E-04 -.362E+00   -.676E-07 0.492E-06 0.147E-03
   -.534E-04 -.334E-03 -.370E+02   0.302E-04 0.328E-03 0.382E+02   0.105E-04 0.830E-05 -.123E+01   0.958E-06 0.197E-05 0.186E-03
   0.220E-02 -.418E-02 -.689E+02   -.214E-02 0.410E-02 0.682E+02   -.428E-04 0.849E-04 0.676E+00   0.999E-06 0.852E-06 0.774E-03
   -.544E-03 0.272E-03 0.630E+02   0.524E-03 -.266E-03 -.630E+02   0.189E-04 -.904E-05 0.341E-01   0.981E-07 -.680E-06 -.711E-03
   -.763E-03 0.278E-03 0.681E+02   0.775E-03 -.275E-03 -.676E+02   -.168E-04 0.363E-06 -.520E+00   0.378E-05 -.518E-06 -.329E-03
   0.564E-03 0.285E-02 0.293E+02   -.573E-03 -.284E-02 -.299E+02   0.140E-04 -.207E-04 0.633E+00   0.233E-06 0.502E-05 -.181E-03
   0.100E+02 0.410E+02 0.636E+01   -.112E+02 -.403E+02 -.623E+01   0.114E+01 -.651E+00 -.135E+00   -.187E-03 -.290E-05 0.144E-05
   0.813E+01 0.404E+02 0.513E+01   -.922E+01 -.396E+02 -.448E+01   0.109E+01 -.756E+00 -.644E+00   -.293E-03 0.791E-04 0.590E-04
   0.772E+01 0.400E+02 -.120E+02   -.884E+01 -.391E+02 0.113E+02   0.113E+01 -.884E+00 0.630E+00   -.254E-03 0.671E-05 -.120E-03
   -.972E+01 -.403E+02 0.548E+01   0.109E+02 0.395E+02 -.505E+01   -.116E+01 0.740E+00 -.426E+00   0.235E-03 0.363E-04 -.901E-04
   -.590E+01 -.439E+02 -.570E+01   0.629E+01 0.434E+02 0.571E+01   -.396E+00 0.554E+00 -.156E-01   0.295E-03 -.156E-04 -.131E-03
   -.940E+01 -.396E+02 0.403E+01   0.106E+02 0.388E+02 -.416E+01   -.119E+01 0.798E+00 0.123E+00   0.211E-03 0.960E-04 0.396E-03
   -.405E+02 -.118E+02 0.636E+01   0.405E+02 0.105E+02 -.622E+01   -.831E-02 0.132E+01 -.136E+00   0.946E-04 -.160E-03 0.373E-05
   -.391E+02 -.132E+02 0.513E+01   0.389E+02 0.118E+02 -.448E+01   0.108E+00 0.132E+01 -.644E+00   0.797E-04 -.296E-03 0.596E-04
   -.385E+02 -.133E+02 -.120E+02   0.383E+02 0.119E+02 0.113E+02   0.200E+00 0.142E+01 0.630E+00   0.119E-03 -.227E-03 -.123E-03
   0.397E+02 0.117E+02 0.548E+01   -.397E+02 -.104E+02 -.505E+01   -.603E-01 -.137E+01 -.426E+00   -.147E-03 0.182E-03 -.920E-04
   0.410E+02 0.169E+02 -.570E+01   -.407E+02 -.162E+02 0.571E+01   -.282E+00 -.620E+00 -.155E-01   -.133E-03 0.260E-03 -.129E-03
   0.390E+02 0.117E+02 0.403E+01   -.389E+02 -.102E+02 -.416E+01   -.954E-01 -.143E+01 0.123E+00   -.194E-03 0.136E-03 0.395E-03
   0.305E+02 -.292E+02 0.636E+01   -.294E+02 0.298E+02 -.623E+01   -.114E+01 -.666E+00 -.135E+00   0.926E-04 0.163E-03 0.243E-05
   0.309E+02 -.272E+02 0.513E+01   -.297E+02 0.278E+02 -.448E+01   -.120E+01 -.569E+00 -.644E+00   0.214E-03 0.218E-03 0.605E-04
   0.308E+02 -.267E+02 -.120E+02   -.295E+02 0.272E+02 0.113E+02   -.133E+01 -.537E+00 0.630E+00   0.138E-03 0.222E-03 -.123E-03
   -.300E+02 0.285E+02 0.548E+01   0.288E+02 -.292E+02 -.505E+01   0.122E+01 0.635E+00 -.427E+00   -.856E-04 -.219E-03 -.913E-04
   -.351E+02 0.271E+02 -.570E+01   0.344E+02 -.271E+02 0.571E+01   0.678E+00 0.660E-01 -.154E-01   -.160E-03 -.245E-03 -.132E-03
   -.296E+02 0.280E+02 0.403E+01   0.283E+02 -.286E+02 -.416E+01   0.129E+01 0.633E+00 0.123E+00   -.179E-04 -.232E-03 0.397E-03
   0.237E-03 0.954E-04 -.749E+02   -.260E-03 -.998E-04 0.828E+02   0.295E-04 0.300E-05 -.784E+01   -.441E-06 -.166E-07 0.756E-04
   -.348E-03 -.106E-04 0.579E+02   0.363E-03 -.454E-05 -.651E+02   -.183E-04 0.226E-04 0.722E+01   -.338E-06 -.307E-06 -.934E-04
   0.159E-03 0.209E-03 -.710E+02   -.181E-03 -.226E-03 0.789E+02   0.178E-04 0.193E-04 -.790E+01   -.123E-06 -.377E-06 0.979E-04
   0.618E-04 -.136E-04 -.747E+02   -.799E-04 0.107E-04 0.825E+02   0.176E-04 0.445E-05 -.786E+01   -.167E-06 -.221E-06 0.600E-04
   -.434E-04 -.753E-04 -.634E+02   0.466E-04 0.758E-04 0.707E+02   -.912E-06 -.291E-05 -.730E+01   -.309E-06 0.699E-07 0.476E-05
 -----------------------------------------------------------------------------------------------
   0.918E-03 0.462E-03 -.745E+02   -.382E-12 -.564E-12 -.639E-12   -.109E-02 -.496E-03 0.745E+02   0.740E-05 0.227E-05 -.256E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84339      0.68307      0.42688         0.002983     -0.005232     -0.003881
      2.84347      0.68801      7.33370        -0.004062     -0.005892     -0.000026
      2.93725      0.73896     14.21921         0.012770     -0.003320     -0.005400
      1.89831      7.56377      6.38325        -0.010881      0.000362      0.003770
      1.83191      7.57757     13.29234        -0.003558     -0.001931      0.002787
      1.82849      7.52659     20.22739        -0.013060     -0.000159      0.008066
      7.53890      2.12092      0.42687         0.003046      0.005202     -0.003863
      7.53459      2.11851      7.33370         0.007130     -0.000584     -0.000039
      7.44355      2.17425     14.21922        -0.003498      0.012720     -0.005433
     -2.72349      6.13451      6.38325         0.005115     -0.009636      0.003758
     -2.70220      6.07009     13.29235         0.003343     -0.002107      0.002789
     -2.65637      6.09263     20.22740         0.006632     -0.011229      0.008048
      3.94594      5.46842      0.42687        -0.006008      0.000036     -0.003872
      3.95018      5.46590      7.33370        -0.003058      0.006453     -0.000032
      3.94741      5.35919     14.21921        -0.009248     -0.009379     -0.005458
      0.82518      2.84654      6.38325         0.005773      0.009244      0.003773
      0.87032      2.89717     13.29235         0.000147      0.004021      0.002780
      0.82789      2.92562     20.22740         0.006408      0.011368      0.008048
      1.93029      7.58335      3.87989        -0.002553      0.002977     -0.002547
      1.83064      7.57354     10.77588        -0.003700      0.000110      0.000244
      1.98548      7.62192     17.73118         0.002329      0.001368      0.005174
      2.88447      0.71376      2.92960         0.010656     -0.000465      0.003267
      2.89717      0.71677      9.83625         0.015901      0.001668      0.004629
      2.80752      0.66914     16.71724        -0.004423     -0.002167     -0.003777
     -2.75643      6.15241      3.87989        -0.001310     -0.003700     -0.002550
     -2.69812      6.07103     10.77588         0.001756     -0.003269      0.000257
     -2.81746      6.18094     17.73118        -0.002350      0.001343      0.005138
      7.49180      2.14113      2.92960        -0.004902      0.009472      0.003279
      7.48284      2.15063      9.83624        -0.009410      0.012967      0.004679
      7.56888      2.09680     16.71724         0.004108     -0.002740     -0.003763
      0.82616      2.80906      3.87989         0.003849      0.000721     -0.002537
      0.86748      2.90025     10.77589         0.001936      0.003163      0.000250
      0.83195      2.74195     17.73118         0.000044     -0.002689      0.005189
      3.95199      5.41752      2.92959        -0.005754     -0.008995      0.003277
      3.94824      5.40501      9.83624        -0.006499     -0.014603      0.004669
      3.95181      5.50648     16.71723         0.000338      0.004931     -0.003758
     -0.85210      4.03378      1.67695        -0.002881      0.002415      0.001750
     -0.84909      4.02885      8.57319        -0.003182      0.003039      0.002694
     -0.83749      4.01904     15.48680        -0.002815      0.004190     -0.002155
      5.62466      4.24299      5.12493         0.000961     -0.001129     -0.002481
      5.66270      4.18811     12.03292         0.005460     -0.003653      0.001895
      5.61846      4.24504     18.97230        -0.001111     -0.000250      0.002148
      1.70877      5.51757      1.67695        -0.000636     -0.003710      0.001743
      1.71153      5.52264      8.57319        -0.001065     -0.004265      0.002688
      1.71421      5.53763     15.48677        -0.002183     -0.004619     -0.002125
      3.06530      2.74960      5.12493         0.000486      0.001399     -0.002479
      3.09380      2.81002     12.03294         0.000429      0.006528      0.001887
      3.06661      2.74319     18.97231         0.000781     -0.000821      0.002151
     -0.85666      6.99346      1.67695         0.003516      0.001299      0.001749
     -0.86244      6.99332      8.57319         0.004190      0.001264      0.002691
     -0.87674      6.98815     15.48679         0.005023      0.000363     -0.002135
      5.63828      1.27983      5.12493        -0.001445     -0.000276     -0.002480
      5.57171      1.27431     12.03293        -0.005873     -0.002906      0.001878
      5.64315      1.28416     18.97230         0.000355      0.001031      0.002155
      5.01813      1.03658      1.65247         0.005479     -0.004033     -0.000803
      5.02528      1.03221      8.54028         0.005680     -0.003667     -0.009623
      5.02979      1.01966     15.57498         0.006434     -0.006653      0.008380
     -0.24111      7.23880      5.10555        -0.006306      0.006292     -0.001203
     -0.30861      7.22652     12.03307        -0.003006      0.000659     -0.000025
     -0.24947      7.24894     18.86444        -0.006400      0.009167     -0.006507
      6.14539      3.82754      1.65248         0.000757      0.006744     -0.000806
      6.14560      3.83592      8.54028         0.000406      0.006701     -0.009619
      6.15419      3.84610     15.57498         0.002588      0.008860      0.008386
     -1.37235      4.44419      5.10556        -0.002278     -0.008606     -0.001217
     -1.32798      4.39186     12.03305         0.000931     -0.002929     -0.000018
     -1.37697      4.43189     18.86442        -0.004802     -0.010091     -0.006504
      3.16472      3.40830      1.65248        -0.006233     -0.002725     -0.000809
      3.15736      3.40429      8.54028        -0.006010     -0.002984     -0.009614
      3.14421      3.40665     15.57499        -0.008926     -0.002209      0.008393
      1.61347      4.86182      5.10556         0.008603      0.002331     -0.001216
      1.63657      4.92642     12.03306         0.002097      0.002269     -0.000034
      1.62644      4.86397     18.86442         0.011119      0.000940     -0.006508
      0.00001      0.00000      1.88923        -0.000001      0.000002      0.012094
     -4.77607      8.27241      8.91040        -0.000004      0.000000     -0.004852
      4.77607      8.27241     15.03740        -0.000002     -0.000005      0.000309
      0.00001      0.00000      5.35445        -0.000003     -0.000000      0.001947
     -4.77607      8.27240     12.01988        -0.000008     -0.000008      0.012780
      0.00000      0.00001     19.32457        -0.000004     -0.000007      0.008804
      1.19890      2.08290      1.65961        -0.005447     -0.000216     -0.000328
      1.19082      2.05403      8.62767        -0.004942     -0.000666      0.001705
      1.17944      2.02510     15.44157        -0.006122     -0.005115     -0.001028
      3.57650      6.19630      5.13816         0.005401      0.001049     -0.000564
      3.63474      6.35295     12.03314         0.011186      0.002314      0.001068
      3.59303      6.22776     18.92009         0.005444      0.002177     -0.002387
      2.37279      8.26923      1.65960         0.002902     -0.004602     -0.000331
      7.17791      0.00426      8.62767         0.003060     -0.003942      0.001687
      7.20863      0.00887     15.44157         0.007519     -0.002721     -0.001029
     -2.37832      8.27160      5.13816        -0.003617      0.004145     -0.000558
     -2.54310      8.24371     12.03314        -0.007602      0.008528      0.001069
     -2.41383      8.27019     18.92010        -0.004615      0.003623     -0.002391
     -3.57168      6.19269      1.65960         0.002545      0.004814     -0.000319
      5.95951      6.21412      8.62767         0.001897      0.004624      0.001695
      5.94014      6.23842     15.44156        -0.001376      0.007893     -0.001031
     -1.19817      2.07692      5.13816        -0.001792     -0.005197     -0.000564
     -1.09164      1.94814     12.03314        -0.003564     -0.010834      0.001065
     -1.17920      2.04688     18.92009        -0.000832     -0.005808     -0.002394
      0.00000      5.51494      6.88516        -0.000007     -0.000002      0.005770
     -0.00002      5.51492     13.74010         0.000014      0.000012      0.000385
     -0.00000      5.51493     20.64900         0.000004      0.000006      0.005224
      4.77608      2.75747      6.85767         0.000005      0.000012     -0.000855
      4.77607      2.75748     13.74753        -0.000006     -0.000006     -0.009700
      4.77608      2.75747     20.66026         0.000002      0.000005     -0.001402
      4.77608      2.75747      3.41224         0.000006      0.000004      0.001865
      4.77607      2.75747     10.33524        -0.000010      0.000005      0.005533
      4.77607      2.75746     17.23261         0.000017      0.000004     -0.002837
      0.00000      5.51494      3.38735         0.000001     -0.000003      0.000774
     -0.00000      5.51494     10.31968        -0.000000      0.000003      0.001184
      0.00000      5.51494     17.15100         0.000007     -0.000009     -0.003337
      3.66675      0.25002      1.67147         0.007335     -0.003942     -0.000170
      3.67205      0.25178      8.57988         0.008057     -0.003384     -0.000642
      3.67257      0.25017     15.49087         0.007478     -0.004148      0.000717
      1.11189      8.02203      5.12922        -0.006693      0.003741     -0.000303
      1.03307      8.01931     12.03400        -0.008040     -0.000600      0.000371
      1.10556      8.02410     18.94311        -0.005210      0.003549     -0.002459
      7.50226      3.05048      1.67147        -0.000255      0.008318     -0.000200
      7.49808      3.05420      8.57988        -0.001130      0.008697     -0.000665
      7.49920      3.05544     15.49088        -0.000097      0.008629      0.000761
     -2.72714      5.22432      5.12921         0.000079     -0.007651     -0.000274
     -2.68538      5.15742     12.03399         0.004509     -0.006643      0.000371
     -2.72578      5.21780     18.94311        -0.000372     -0.006313     -0.002417
      3.15923      4.97191      1.67146        -0.007091     -0.004387     -0.000168
      3.15810      4.96643      8.57987        -0.006918     -0.005359     -0.000680
      3.15645      4.96680     15.49087        -0.007462     -0.004499      0.000752
      1.61526      3.29848      5.12921         0.006555      0.003910     -0.000337
      1.65230      3.36809     12.03400         0.003485      0.007234      0.000407
      1.62022      3.30291     18.94311         0.005575      0.002766     -0.002475
      0.00000      0.00000      6.33373         0.000007     -0.000001     -0.015332
      4.77608      8.27240     14.03585        -0.000002      0.000007      0.013356
      0.00000      0.00001     20.30254        -0.000004      0.000002     -0.012058
     -4.77607      8.27241      2.86796         0.000001      0.000002     -0.010998
      0.00000      0.00000      9.90964         0.000003     -0.000002     -0.015775
 -----------------------------------------------------------------------------------
    total drift:                               -0.000167     -0.000032      0.005907


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.13347326 eV

  energy  without entropy=     -926.13347326  energy(sigma->0) =     -926.13347326
 
 d Force = 0.2455932E-03[ 0.162E-03, 0.329E-03]  d Energy = 0.2399635E-03 0.563E-05
 d Force = 0.1815729E+01[ 0.181E+01, 0.182E+01]  d Ewald  = 0.1815727E+01 0.211E-05


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


    POTLOK:  cpu time    0.05: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.77030     -0.00105     -0.00005
     -0.00105    -38.77236     -0.00025
     -0.00005     -0.00025    -42.93495
  FORCES: max atom, RMS     0.016690    0.008526
  FORCE total and by dimension    0.097582    0.015901
  Stress total and by dimension   69.640808   42.934955
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.184E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9188
 eigenvalue spectrum of G is  1.0647  0.7730


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


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

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

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.10: real time    9.14


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.78: real time    1.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.87: real time    1.87

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.1085255E-03  (-0.8419831E-03)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8039824 magnetization 

 Broyden mixing:
  rms(total) = 0.22686E-02    rms(broyden)= 0.22601E-02
  rms(prec ) = 0.23042E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.01996611
  -Hartree energ DENC   =    -17295.25552908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49724368
  PAW double counting   =    101809.04678131  -101804.42555262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.20593708
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13358182 eV

  energy without entropy =     -926.13358182  energy(sigma->0) =     -926.13358182


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




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


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

 eigenvalue-minimisations  :  4159
 total energy-change (2. order) :-0.2107584E-04  (-0.2422279E-04)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8039458 magnetization 

 Broyden mixing:
  rms(total) = 0.94241E-03    rms(broyden)= 0.93946E-03
  rms(prec ) = 0.98797E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9970
  0.9970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.01996611
  -Hartree energ DENC   =    -17295.28625535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49961279
  PAW double counting   =    101809.00354804  -101804.38266176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.17725858
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13360290 eV

  energy without entropy =     -926.13360290  energy(sigma->0) =     -926.13360290


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




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


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

 eigenvalue-minimisations  :  4250
 total energy-change (2. order) : 0.2620916E-05  (-0.7990463E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8039313 magnetization 

 Broyden mixing:
  rms(total) = 0.54518E-03    rms(broyden)= 0.54473E-03
  rms(prec ) = 0.57320E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4941
  1.0313  1.9569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.01996611
  -Hartree energ DENC   =    -17295.29024311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.50005004
  PAW double counting   =    101809.26651911  -101804.64592867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.17340961
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13360028 eV

  energy without entropy =     -926.13360028  energy(sigma->0) =     -926.13360028


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




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


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

 eigenvalue-minimisations  :  3495
 total energy-change (2. order) : 0.4965841E-06  (-0.3777001E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8039313 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.01996611
  -Hartree energ DENC   =    -17295.28717917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49993104
  PAW double counting   =    101809.55256450  -101804.93219596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.17613216
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13359978 eV

  energy without entropy =     -926.13359978  energy(sigma->0) =     -926.13359978


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.7486       2 -71.5065       3 -71.3510       4 -71.6114       5 -71.2467
       6 -71.6793       7 -71.7486       8 -71.5065       9 -71.3510      10 -71.6114
      11 -71.2468      12 -71.6793      13 -71.7486      14 -71.5065      15 -71.3510
      16 -71.6114      17 -71.2468      18 -71.6793      19 -71.7080      20 -71.2509
      21 -71.6307      22 -71.7267      23 -71.3589      24 -71.4952      25 -71.7080
      26 -71.2510      27 -71.6307      28 -71.7267      29 -71.3589      30 -71.4952
      31 -71.7080      32 -71.2509      33 -71.6307      34 -71.7267      35 -71.3589
      36 -71.4952      37 -71.9660      38 -71.6737      39 -71.6878      40 -71.9068
      41 -71.4202      42 -71.9157      43 -71.9660      44 -71.6737      45 -71.6878
      46 -71.9068      47 -71.4202      48 -71.9157      49 -71.9660      50 -71.6737
      51 -71.6878      52 -71.9068      53 -71.4202      54 -71.9157      55 -71.9678
      56 -71.6528      57 -71.6498      58 -71.8936      59 -71.3535      60 -71.8857
      61 -71.9678      62 -71.6528      63 -71.6498      64 -71.8936      65 -71.3535
      66 -71.8857      67 -71.9678      68 -71.6528      69 -71.6498      70 -71.8936
      71 -71.3535      72 -71.8857      73 -71.4757      74 -70.7879      75 -70.6558
      76 -71.3847      77 -68.8041      78 -71.3002      79 -44.9036      80 -44.5589
      81 -44.5514      82 -44.8039      83 -43.9571      84 -44.8099      85 -44.9036
      86 -44.5589      87 -44.5513      88 -44.8039      89 -43.9571      90 -44.8099
      91 -44.9036      92 -44.5589      93 -44.5514      94 -44.8039      95 -43.9571
      96 -44.8099      97 -44.9959      98 -44.6407      99 -45.2059     100 -44.9129
     101 -44.7606     102 -45.0753     103 -45.1445     104 -44.6987     105 -44.9522
     106 -45.0911     107 -44.6419     108 -44.9557     109 -86.8087     110 -86.5048
     111 -86.5038     112 -86.7371     113 -86.2747     114 -86.7356     115 -86.8087
     116 -86.5048     117 -86.5038     118 -86.7371     119 -86.2747     120 -86.7356
     121 -86.8087     122 -86.5048     123 -86.5038     124 -86.7371     125 -86.2747
     126 -86.7356     127 -36.1036     128 -34.6460     129 -35.9899     130 -36.2007
     131 -34.8770
 
 
 
 E-fermi :   3.2717     XC(G=0): -10.0088     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3129      2.00000
      2     -36.2605      2.00000
      3     -36.2107      2.00000
      4     -36.1976      2.00000
      5     -36.1109      2.00000
      6     -36.0793      2.00000
      7     -36.0739      2.00000
      8     -36.0350      2.00000
      9     -36.0303      2.00000
     10     -36.0277      2.00000
     11     -36.0277      2.00000
     12     -35.9356      2.00000
     13     -35.9326      2.00000
     14     -35.9326      2.00000
     15     -35.9324      2.00000
     16     -35.9297      2.00000
     17     -35.9297      2.00000
     18     -35.8722      2.00000
     19     -35.8143      2.00000
     20     -35.7693      2.00000
     21     -35.7537      2.00000
     22     -35.6859      2.00000
     23     -35.6829      2.00000
     24     -35.6829      2.00000
     25     -35.6768      2.00000
     26     -35.6735      2.00000
     27     -35.6734      2.00000
     28     -35.0983      2.00000
     29     -35.0915      2.00000
     30     -35.0915      2.00000
     31     -18.5308      2.00000
     32     -18.4832      2.00000
     33     -18.4832      2.00000
     34     -18.4399      2.00000
     35     -18.4018      2.00000
     36     -18.3908      2.00000
     37     -18.3908      2.00000
     38     -18.3299      2.00000
     39     -18.3299      2.00000
     40     -18.2117      2.00000
     41     -18.2012      2.00000
     42     -18.1463      2.00000
     43     -18.1463      2.00000
     44     -18.1397      2.00000
     45     -18.1397      2.00000
     46     -18.0039      2.00000
     47     -17.9028      2.00000
     48     -17.9027      2.00000
     49     -17.7339      2.00000
     50     -17.5598      2.00000
     51     -17.5030      2.00000
     52     -17.4682      2.00000
     53     -17.4682      2.00000
     54     -17.4426      2.00000
     55     -17.4279      2.00000
     56     -17.4081      2.00000
     57     -17.4081      2.00000
     58     -17.3588      2.00000
     59     -17.3514      2.00000
     60     -17.3514      2.00000
     61     -17.3103      2.00000
     62     -17.2991      2.00000
     63     -17.2991      2.00000
     64     -17.2823      2.00000
     65     -17.2823      2.00000
     66     -17.2816      2.00000
     67     -17.2543      2.00000
     68     -17.2543      2.00000
     69     -17.2471      2.00000
     70     -17.2261      2.00000
     71     -17.2126      2.00000
     72     -17.1881      2.00000
     73     -17.1881      2.00000
     74     -17.1737      2.00000
     75     -17.1737      2.00000
     76     -17.1405      2.00000
     77     -17.1343      2.00000
     78     -17.1343      2.00000
     79     -17.1322      2.00000
     80     -17.1271      2.00000
     81     -17.1271      2.00000
     82     -17.1098      2.00000
     83     -17.0883      2.00000
     84     -17.0883      2.00000
     85     -17.0819      2.00000
     86     -17.0819      2.00000
     87     -17.0591      2.00000
     88     -17.0591      2.00000
     89     -17.0454      2.00000
     90     -17.0454      2.00000
     91     -17.0252      2.00000
     92     -17.0158      2.00000
     93     -17.0044      2.00000
     94     -16.9956      2.00000
     95     -16.9956      2.00000
     96     -16.9875      2.00000
     97     -16.9475      2.00000
     98     -16.9475      2.00000
     99     -16.9417      2.00000
    100     -16.9307      2.00000
    101     -16.9293      2.00000
    102     -16.9293      2.00000
    103     -16.8883      2.00000
    104     -16.8879      2.00000
    105     -16.8879      2.00000
    106     -16.8698      2.00000
    107     -16.8698      2.00000
    108     -16.8617      2.00000
    109     -16.8481      2.00000
    110     -16.8481      2.00000
    111     -16.8331      2.00000
    112     -16.8331      2.00000
    113     -16.8212      2.00000
    114     -16.8092      2.00000
    115     -16.8092      2.00000
    116     -16.8001      2.00000
    117     -16.8001      2.00000
    118     -16.7867      2.00000
    119     -16.7764      2.00000
    120     -16.7764      2.00000
    121     -16.7272      2.00000
    122     -16.6890      2.00000
    123     -16.6890      2.00000
    124     -16.6609      2.00000
    125     -16.6105      2.00000
    126     -16.6105      2.00000
    127     -16.6025      2.00000
    128     -16.5719      2.00000
    129     -16.5719      2.00000
    130     -16.3784      2.00000
    131     -16.2811      2.00000
    132     -16.2811      2.00000
    133     -16.2657      2.00000
    134     -16.2638      2.00000
    135     -16.2638      2.00000
    136     -16.2160      2.00000
    137     -16.0823      2.00000
    138     -16.0823      2.00000
    139     -15.7438      2.00000
    140     -15.6346      2.00000
    141     -15.6346      2.00000
    142     -15.5556      2.00000
    143     -15.5483      2.00000
    144     -15.5483      2.00000
    145     -15.5303      2.00000
    146     -15.5303      2.00000
    147     -15.5048      2.00000
    148     -15.4552      2.00000
    149     -15.4401      2.00000
    150     -15.4401      2.00000
    151     -15.4202      2.00000
    152     -15.4202      2.00000
    153     -15.4074      2.00000
    154     -15.3849      2.00000
    155     -15.3849      2.00000
    156     -15.3827      2.00000
    157     -15.3406      2.00000
    158     -15.3162      2.00000
    159     -15.3162      2.00000
    160     -15.3028      2.00000
    161     -15.3028      2.00000
    162     -15.2927      2.00000
    163     -15.2841      2.00000
    164     -15.2737      2.00000
    165     -15.2737      2.00000
    166     -15.2676      2.00000
    167     -15.2676      2.00000
    168     -15.2492      2.00000
    169     -15.2190      2.00000
    170     -15.2190      2.00000
    171     -15.2023      2.00000
    172     -15.1429      2.00000
    173     -15.1429      2.00000
    174     -15.1342      2.00000
    175     -15.1077      2.00000
    176     -15.1077      2.00000
    177     -15.0791      2.00000
    178     -15.0769      2.00000
    179     -15.0661      2.00000
    180     -15.0661      2.00000
    181     -15.0506      2.00000
    182     -15.0112      2.00000
    183     -15.0034      2.00000
    184     -15.0034      2.00000
    185     -14.9701      2.00000
    186     -14.9701      2.00000
    187     -14.9521      2.00000
    188     -14.9364      2.00000
    189     -14.8741      2.00000
    190     -14.8375      2.00000
    191     -14.8375      2.00000
    192     -14.8158      2.00000
    193     -14.8158      2.00000
    194     -14.8143      2.00000
    195     -14.7892      2.00000
    196     -14.2968      2.00000
    197     -14.1629      2.00000
    198     -10.9500      2.00000
    199      -5.4828      2.00000
    200      -5.2886      2.00000
    201      -5.1739      2.00000
    202      -5.1717      2.00000
    203      -5.1717      2.00000
    204      -5.0505      2.00000
    205      -5.0505      2.00000
    206      -5.0399      2.00000
    207      -5.0399      2.00000
    208      -5.0158      2.00000
    209      -4.9468      2.00000
    210      -4.8405      2.00000
    211      -4.8405      2.00000
    212      -4.8078      2.00000
    213      -4.8078      2.00000
    214      -4.6962      2.00000
    215      -4.5955      2.00000
    216      -4.5955      2.00000
    217      -3.2811      2.00000
    218      -3.2732      2.00000
    219      -3.2732      2.00000
    220      -3.2531      2.00000
    221      -3.1811      2.00000
    222      -3.1811      2.00000
    223      -3.1600      2.00000
    224      -3.1600      2.00000
    225      -3.1186      2.00000
    226      -3.1115      2.00000
    227      -2.9924      2.00000
    228      -2.9874      2.00000
    229      -2.9874      2.00000
    230      -2.9640      2.00000
    231      -2.9640      2.00000
    232      -2.9619      2.00000
    233      -2.9087      2.00000
    234      -2.8853      2.00000
    235      -2.8853      2.00000
    236      -2.8642      2.00000
    237      -2.8217      2.00000
    238      -2.8064      2.00000
    239      -2.8064      2.00000
    240      -2.8029      2.00000
    241      -2.7917      2.00000
    242      -2.7917      2.00000
    243      -2.7694      2.00000
    244      -2.6944      2.00000
    245      -2.6944      2.00000
    246      -2.6875      2.00000
    247      -2.6875      2.00000
    248      -2.6642      2.00000
    249      -2.6642      2.00000
    250      -2.6610      2.00000
    251      -2.6172      2.00000
    252      -2.6134      2.00000
    253      -2.6134      2.00000
    254      -2.5999      2.00000
    255      -2.5796      2.00000
    256      -2.5680      2.00000
    257      -2.5321      2.00000
    258      -2.5321      2.00000
    259      -2.5065      2.00000
    260      -2.4887      2.00000
    261      -2.4887      2.00000
    262      -2.4241      2.00000
    263      -2.4241      2.00000
    264      -2.4137      2.00000
    265      -2.4137      2.00000
    266      -2.3923      2.00000
    267      -2.3190      2.00000
    268      -2.2555      2.00000
    269      -2.2472      2.00000
    270      -2.2472      2.00000
    271      -2.1733      2.00000
    272      -2.1733      2.00000
    273      -2.0925      2.00000
    274      -1.8595      2.00000
    275      -1.7570      2.00000
    276      -1.2988      2.00000
    277      -1.2861      2.00000
    278      -1.1558      2.00000
    279      -1.1044      2.00000
    280      -1.0453      2.00000
    281      -1.0453      2.00000
    282      -0.9855      2.00000
    283      -0.9854      2.00000
    284      -0.9724      2.00000
    285      -0.9447      2.00000
    286      -0.8909      2.00000
    287      -0.8732      2.00000
    288      -0.8291      2.00000
    289      -0.8291      2.00000
    290      -0.7706      2.00000
    291      -0.7518      2.00000
    292      -0.7302      2.00000
    293      -0.7302      2.00000
    294      -0.6924      2.00000
    295      -0.6924      2.00000
    296      -0.6743      2.00000
    297      -0.6743      2.00000
    298      -0.6504      2.00000
    299      -0.6504      2.00000
    300      -0.6423      2.00000
    301      -0.6219      2.00000
    302      -0.5985      2.00000
    303      -0.5985      2.00000
    304      -0.5377      2.00000
    305      -0.5377      2.00000
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    462       8.9540      0.00000
    463       8.9603      0.00000
    464       8.9883      0.00000
    465       9.0157      0.00000
    466       9.0232      0.00000
    467       9.0566      0.00000
    468       9.0671      0.00000
    469       9.0880      0.00000
    470       9.1084      0.00000
    471       9.1294      0.00000
    472       9.1400      0.00000
    473       9.1570      0.00000
    474       9.1831      0.00000
    475       9.1858      0.00000
    476       9.2054      0.00000
    477       9.2204      0.00000
    478       9.2244      0.00000
    479       9.2306      0.00000
    480       9.2380      0.00000
    481       9.2543      0.00000
    482       9.2652      0.00000
    483       9.2679      0.00000
    484       9.2717      0.00000
    485       9.2932      0.00000
    486       9.3099      0.00000
    487       9.3237      0.00000
    488       9.3347      0.00000
    489       9.3441      0.00000
    490       9.3492      0.00000
    491       9.3853      0.00000
    492       9.3863      0.00000
    493       9.4057      0.00000
    494       9.4160      0.00000
    495       9.4412      0.00000
    496       9.4634      0.00000
    497       9.4753      0.00000
    498       9.4810      0.00000
    499       9.5025      0.00000
    500       9.5266      0.00000
    501       9.5404      0.00000
    502       9.5588      0.00000
    503       9.5699      0.00000
    504       9.5862      0.00000
    505       9.6027      0.00000
    506       9.6105      0.00000
    507       9.6252      0.00000
    508       9.6495      0.00000
    509       9.6828      0.00000
    510       9.6939      0.00000
    511       9.7130      0.00000
    512       9.7236      0.00000
    513       9.7390      0.00000
    514       9.7508      0.00000
    515       9.7826      0.00000
    516       9.7890      0.00000
    517       9.8032      0.00000
    518       9.8261      0.00000
    519       9.8465      0.00000
    520       9.8662      0.00000
    521       9.8909      0.00000
    522       9.9033      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3129      2.00000
      2     -36.2605      2.00000
      3     -36.2107      2.00000
      4     -36.1976      2.00000
      5     -36.1109      2.00000
      6     -36.0793      2.00000
      7     -36.0739      2.00000
      8     -36.0350      2.00000
      9     -36.0303      2.00000
     10     -36.0277      2.00000
     11     -36.0277      2.00000
     12     -35.9357      2.00000
     13     -35.9325      2.00000
     14     -35.9325      2.00000
     15     -35.9324      2.00000
     16     -35.9297      2.00000
     17     -35.9297      2.00000
     18     -35.8722      2.00000
     19     -35.8143      2.00000
     20     -35.7693      2.00000
     21     -35.7537      2.00000
     22     -35.6859      2.00000
     23     -35.6829      2.00000
     24     -35.6829      2.00000
     25     -35.6769      2.00000
     26     -35.6734      2.00000
     27     -35.6734      2.00000
     28     -35.0982      2.00000
     29     -35.0916      2.00000
     30     -35.0915      2.00000
     31     -18.5434      2.00000
     32     -18.4877      2.00000
     33     -18.4658      2.00000
     34     -18.4532      2.00000
     35     -18.4283      2.00000
     36     -18.3967      2.00000
     37     -18.3481      2.00000
     38     -18.3460      2.00000
     39     -18.3024      2.00000
     40     -18.2379      2.00000
     41     -18.2319      2.00000
     42     -18.1547      2.00000
     43     -18.1514      2.00000
     44     -18.1138      2.00000
     45     -18.1012      2.00000
     46     -18.0229      2.00000
     47     -17.9411      2.00000
     48     -17.8789      2.00000
     49     -17.6060      2.00000
     50     -17.5916      2.00000
     51     -17.5005      2.00000
     52     -17.4742      2.00000
     53     -17.4674      2.00000
     54     -17.4497      2.00000
     55     -17.4263      2.00000
     56     -17.4069      2.00000
     57     -17.3810      2.00000
     58     -17.3579      2.00000
     59     -17.3479      2.00000
     60     -17.3439      2.00000
     61     -17.3304      2.00000
     62     -17.3183      2.00000
     63     -17.3068      2.00000
     64     -17.2993      2.00000
     65     -17.2916      2.00000
     66     -17.2765      2.00000
     67     -17.2493      2.00000
     68     -17.2356      2.00000
     69     -17.2240      2.00000
     70     -17.2184      2.00000
     71     -17.2156      2.00000
     72     -17.2037      2.00000
     73     -17.1942      2.00000
     74     -17.1848      2.00000
     75     -17.1725      2.00000
     76     -17.1607      2.00000
     77     -17.1540      2.00000
     78     -17.1394      2.00000
     79     -17.1342      2.00000
     80     -17.1230      2.00000
     81     -17.1205      2.00000
     82     -17.0974      2.00000
     83     -17.0886      2.00000
     84     -17.0874      2.00000
     85     -17.0787      2.00000
     86     -17.0744      2.00000
     87     -17.0687      2.00000
     88     -17.0617      2.00000
     89     -17.0607      2.00000
     90     -17.0470      2.00000
     91     -17.0344      2.00000
     92     -17.0231      2.00000
     93     -17.0073      2.00000
     94     -16.9927      2.00000
     95     -16.9829      2.00000
     96     -16.9690      2.00000
     97     -16.9525      2.00000
     98     -16.9443      2.00000
     99     -16.9358      2.00000
    100     -16.9260      2.00000
    101     -16.9169      2.00000
    102     -16.9132      2.00000
    103     -16.9075      2.00000
    104     -16.9045      2.00000
    105     -16.8928      2.00000
    106     -16.8857      2.00000
    107     -16.8841      2.00000
    108     -16.8805      2.00000
    109     -16.8634      2.00000
    110     -16.8564      2.00000
    111     -16.8530      2.00000
    112     -16.8288      2.00000
    113     -16.8222      2.00000
    114     -16.8181      2.00000
    115     -16.8069      2.00000
    116     -16.8022      2.00000
    117     -16.7810      2.00000
    118     -16.7742      2.00000
    119     -16.7627      2.00000
    120     -16.7381      2.00000
    121     -16.7170      2.00000
    122     -16.6853      2.00000
    123     -16.6754      2.00000
    124     -16.6644      2.00000
    125     -16.6345      2.00000
    126     -16.6134      2.00000
    127     -16.6091      2.00000
    128     -16.5896      2.00000
    129     -16.5745      2.00000
    130     -16.3833      2.00000
    131     -16.2933      2.00000
    132     -16.2825      2.00000
    133     -16.2761      2.00000
    134     -16.2712      2.00000
    135     -16.2555      2.00000
    136     -16.1823      2.00000
    137     -16.0929      2.00000
    138     -16.0545      2.00000
    139     -15.6936      2.00000
    140     -15.6728      2.00000
    141     -15.5938      2.00000
    142     -15.5691      2.00000
    143     -15.5673      2.00000
    144     -15.5560      2.00000
    145     -15.5403      2.00000
    146     -15.5182      2.00000
    147     -15.5114      2.00000
    148     -15.4847      2.00000
    149     -15.4678      2.00000
    150     -15.4381      2.00000
    151     -15.4253      2.00000
    152     -15.4188      2.00000
    153     -15.4071      2.00000
    154     -15.3928      2.00000
    155     -15.3787      2.00000
    156     -15.3539      2.00000
    157     -15.3424      2.00000
    158     -15.3183      2.00000
    159     -15.3166      2.00000
    160     -15.3067      2.00000
    161     -15.3028      2.00000
    162     -15.2965      2.00000
    163     -15.2935      2.00000
    164     -15.2829      2.00000
    165     -15.2787      2.00000
    166     -15.2667      2.00000
    167     -15.2612      2.00000
    168     -15.2408      2.00000
    169     -15.2186      2.00000
    170     -15.2074      2.00000
    171     -15.1945      2.00000
    172     -15.1520      2.00000
    173     -15.1436      2.00000
    174     -15.1334      2.00000
    175     -15.1178      2.00000
    176     -15.1009      2.00000
    177     -15.0803      2.00000
    178     -15.0746      2.00000
    179     -15.0723      2.00000
    180     -15.0619      2.00000
    181     -15.0457      2.00000
    182     -15.0049      2.00000
    183     -14.9937      2.00000
    184     -14.9896      2.00000
    185     -14.9775      2.00000
    186     -14.9669      2.00000
    187     -14.9538      2.00000
    188     -14.9456      2.00000
    189     -14.8762      2.00000
    190     -14.8487      2.00000
    191     -14.8323      2.00000
    192     -14.8298      2.00000
    193     -14.8134      2.00000
    194     -14.7890      2.00000
    195     -14.7822      2.00000
    196     -14.2900      2.00000
    197     -14.1569      2.00000
    198     -10.9480      2.00000
    199      -5.3613      2.00000
    200      -5.2818      2.00000
    201      -5.2111      2.00000
    202      -5.1841      2.00000
    203      -5.1421      2.00000
    204      -5.1003      2.00000
    205      -5.0655      2.00000
    206      -5.0585      2.00000
    207      -5.0147      2.00000
    208      -4.9754      2.00000
    209      -4.9342      2.00000
    210      -4.8754      2.00000
    211      -4.8531      2.00000
    212      -4.8341      2.00000
    213      -4.7928      2.00000
    214      -4.7151      2.00000
    215      -4.6095      2.00000
    216      -4.5583      2.00000
    217      -3.4884      2.00000
    218      -3.4340      2.00000
    219      -3.3781      2.00000
    220      -3.2410      2.00000
    221      -3.2268      2.00000
    222      -3.1897      2.00000
    223      -3.1850      2.00000
    224      -3.1466      2.00000
    225      -3.1150      2.00000
    226      -3.1054      2.00000
    227      -3.0553      2.00000
    228      -3.0326      2.00000
    229      -3.0273      2.00000
    230      -2.9966      2.00000
    231      -2.9908      2.00000
    232      -2.9650      2.00000
    233      -2.9544      2.00000
    234      -2.9217      2.00000
    235      -2.8920      2.00000
    236      -2.8576      2.00000
    237      -2.8397      2.00000
    238      -2.8268      2.00000
    239      -2.8161      2.00000
    240      -2.8032      2.00000
    241      -2.7643      2.00000
    242      -2.7631      2.00000
    243      -2.7462      2.00000
    244      -2.7258      2.00000
    245      -2.7101      2.00000
    246      -2.6865      2.00000
    247      -2.6732      2.00000
    248      -2.6496      2.00000
    249      -2.6419      2.00000
    250      -2.6239      2.00000
    251      -2.6069      2.00000
    252      -2.5981      2.00000
    253      -2.5779      2.00000
    254      -2.5699      2.00000
    255      -2.5637      2.00000
    256      -2.5491      2.00000
    257      -2.5240      2.00000
    258      -2.5121      2.00000
    259      -2.4842      2.00000
    260      -2.4483      2.00000
    261      -2.4422      2.00000
    262      -2.4328      2.00000
    263      -2.4030      2.00000
    264      -2.3891      2.00000
    265      -2.3250      2.00000
    266      -2.3140      2.00000
    267      -2.2881      2.00000
    268      -2.2556      2.00000
    269      -2.2482      2.00000
    270      -2.2032      2.00000
    271      -2.1665      2.00000
    272      -2.0765      2.00000
    273      -2.0235      2.00000
    274      -1.8462      2.00000
    275      -1.7515      2.00000
    276      -1.2345      2.00000
    277      -1.1994      2.00000
    278      -1.1151      2.00000
    279      -1.0937      2.00000
    280      -1.0711      2.00000
    281      -1.0240      2.00000
    282      -0.9748      2.00000
    283      -0.9684      2.00000
    284      -0.9230      2.00000
    285      -0.8874      2.00000
    286      -0.8554      2.00000
    287      -0.8322      2.00000
    288      -0.8125      2.00000
    289      -0.7980      2.00000
    290      -0.7804      2.00000
    291      -0.7648      2.00000
    292      -0.7457      2.00000
    293      -0.7223      2.00000
    294      -0.7044      2.00000
    295      -0.6923      2.00000
    296      -0.6748      2.00000
    297      -0.6738      2.00000
    298      -0.6583      2.00000
    299      -0.6366      2.00000
    300      -0.6190      2.00000
    301      -0.6165      2.00000
    302      -0.5997      2.00000
    303      -0.5759      2.00000
    304      -0.5555      2.00000
    305      -0.5356      2.00000
    306      -0.5127      2.00000
    307      -0.4959      2.00000
    308      -0.4925      2.00000
    309      -0.4720      2.00000
    310      -0.4657      2.00000
    311      -0.4389      2.00000
    312      -0.4282      2.00000
    313      -0.4256      2.00000
    314      -0.3900      2.00000
    315      -0.3827      2.00000
    316      -0.3752      2.00000
    317      -0.3564      2.00000
    318      -0.3425      2.00000
    319      -0.3166      2.00000
    320      -0.3126      2.00000
    321      -0.2941      2.00000
    322      -0.2887      2.00000
    323      -0.2695      2.00000
    324      -0.2458      2.00000
    325      -0.2179      2.00000
    326      -0.2089      2.00000
    327      -0.1841      2.00000
    328      -0.1733      2.00000
    329      -0.1456      2.00000
    330      -0.1380      2.00000
    331      -0.1176      2.00000
    332      -0.0868      2.00000
    333      -0.0752      2.00000
    334      -0.0473      2.00000
    335      -0.0346      2.00000
    336      -0.0340      2.00000
    337      -0.0271      2.00000
    338      -0.0018      2.00000
    339       0.0100      2.00000
    340       0.0243      2.00000
    341       0.0715      2.00000
    342       0.0772      2.00000
    343       0.1014      2.00000
    344       0.1161      2.00000
    345       0.1404      2.00000
    346       0.1526      2.00000
    347       0.1599      2.00000
    348       0.1714      2.00000
    349       0.1951      2.00000
    350       0.2218      2.00000
    351       0.2407      2.00000
    352       0.2818      2.00000
    353       0.3293      2.00000
    354       0.3296      2.00000
    355       0.3554      2.00000
    356       0.4024      2.00000
    357       0.4057      2.00000
    358       0.4215      2.00000
    359       0.4448      2.00000
    360       0.4778      2.00000
    361       0.5667      2.00000
    362       0.5704      2.00000
    363       0.6458      2.00000
    364       0.6569      2.00000
    365       0.6859      2.00000
    366       0.7066      2.00000
    367       0.7298      2.00000
    368       0.7541      2.00000
    369       0.8036      2.00000
    370       0.8758      2.00000
    371       0.8952      2.00000
    372       0.9390      2.00000
    373       0.9552      2.00000
    374       0.9772      2.00000
    375       1.0068      2.00000
    376       1.0302      2.00000
    377       1.0361      2.00000
    378       1.0367      2.00000
    379       1.0606      2.00000
    380       1.0762      2.00000
    381       1.1000      2.00000
    382       1.1132      2.00000
    383       1.1309      2.00000
    384       1.1428      2.00000
    385       1.1507      2.00000
    386       1.1633      2.00000
    387       1.1965      2.00000
    388       1.2254      2.00000
    389       1.2523      2.00000
    390       1.2597      2.00000
    391       1.2789      2.00000
    392       1.2811      2.00000
    393       1.2909      2.00000
    394       1.3009      2.00000
    395       1.3166      2.00000
    396       1.3256      2.00000
    397       1.3291      2.00000
    398       1.3506      2.00000
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    400       1.3814      2.00000
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    411       1.5195      2.00000
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    416       1.6135      2.00000
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    418       1.6298      2.00000
    419       1.6496      2.00000
    420       1.7007      2.00000
    421       1.7184      2.00000
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    423       1.7539      2.00000
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    429       2.0242      2.00000
    430       2.8765      2.00000
    431       2.9356      2.00000
    432       3.0001      2.00000
    433       7.5585      0.00000
    434       8.0007      0.00000
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    440       8.3722      0.00000
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    445       8.5364      0.00000
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    447       8.5713      0.00000
    448       8.6261      0.00000
    449       8.6420      0.00000
    450       8.6811      0.00000
    451       8.7300      0.00000
    452       8.7333      0.00000
    453       8.7632      0.00000
    454       8.7750      0.00000
    455       8.8145      0.00000
    456       8.8316      0.00000
    457       8.8534      0.00000
    458       8.8611      0.00000
    459       8.8892      0.00000
    460       8.9296      0.00000
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    480       9.2380      0.00000
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    519       9.8326      0.00000
    520       9.8455      0.00000
    521       9.8782      0.00000
    522       9.9073      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.414 -15.123   0.023  -0.067  -0.043  -0.029   0.084   0.053
-15.123  18.444  -0.029   0.085   0.054   0.037  -0.107  -0.068
  0.023  -0.029  -8.617   0.026   0.020  10.379  -0.035  -0.027
 -0.067   0.085   0.026  -8.695  -0.053  -0.035  10.483   0.070
 -0.043   0.054   0.020  -0.053  -8.646  -0.027   0.070  10.418
 -0.029   0.037  10.379  -0.035  -0.027 -12.353   0.047   0.036
  0.084  -0.107  -0.035  10.483   0.070   0.047 -12.493  -0.094
  0.053  -0.068  -0.027   0.070  10.418   0.036  -0.094 -12.406
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.085   0.254   0.163  -0.037   0.111   0.071
  0.521   0.138  -0.081   0.237   0.152  -0.020   0.061   0.039
 -0.085  -0.081   2.210  -0.038  -0.042   0.263  -0.037  -0.030
  0.254   0.237  -0.038   2.378   0.111  -0.037   0.379   0.079
  0.163   0.152  -0.042   0.111   2.259  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.037  -0.030   0.036  -0.011  -0.009
  0.111   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.071   0.039  -0.030   0.079   0.304  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.28: 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  -16776.35871-16776.34622-15964.78222    -0.01181     0.00764     0.00416
  Hartree  5652.74135  5652.75297  5989.79609    -0.00676     0.00344     0.00109
  E(xc)   -4052.76318 -4052.76330 -4048.58306    -0.00015     0.00001     0.00000
  Local   -2128.08059 -2128.10832 -3203.70431     0.01574    -0.01081    -0.00520
  n-local -2180.62564 -2180.62544 -2191.76225     0.00249     0.00009     0.00020
  augment  1163.47152  1163.47376  1162.79648    -0.00020    -0.00002    -0.00001
  Kinetic 15128.84889 15128.84847 15059.27112    -0.00045    -0.00047    -0.00033
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.74464   -38.74636   -42.94643    -0.00113    -0.00011    -0.00009
  in kB     -37.88734   -37.88902   -41.99615    -0.00111    -0.00010    -0.00009
  external pressure =      -39.26 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.923E+02 0.593E+01 0.111E+03   -.110E+03 0.338E+01 -.138E+03   0.174E+02 -.931E+01 0.273E+02   -.126E-03 -.111E-03 -.416E-03
   0.952E+02 0.242E+01 0.106E+03   -.112E+03 0.718E+01 -.132E+03   0.172E+02 -.961E+01 0.261E+02   -.100E-03 -.112E-04 0.565E-03
   0.736E+02 -.809E+00 0.969E+02   -.892E+02 0.115E+02 -.126E+03   0.156E+02 -.107E+02 0.290E+02   -.212E-03 -.100E-03 -.105E-03
   -.894E+02 -.398E+01 -.101E+03   0.106E+03 -.605E+01 0.129E+03   -.169E+02 0.100E+02 -.281E+02   0.171E-03 0.128E-03 0.662E-03
   -.797E+02 -.888E+00 -.112E+03   0.964E+02 -.897E+01 0.139E+03   -.167E+02 0.986E+01 -.267E+02   0.199E-03 0.826E-04 -.114E-03
   -.846E+02 0.246E+01 -.960E+02   0.999E+02 -.135E+02 0.123E+03   -.153E+02 0.111E+02 -.274E+02   0.156E-03 0.622E-04 -.486E-03
   -.513E+02 0.770E+02 0.111E+03   0.519E+02 -.967E+02 -.138E+03   -.614E+00 0.197E+02 0.273E+02   0.159E-03 -.517E-04 -.418E-03
   -.497E+02 0.812E+02 0.106E+03   0.500E+02 -.101E+03 -.132E+03   -.283E+00 0.197E+02 0.261E+02   0.576E-04 -.786E-04 0.564E-03
   -.361E+02 0.641E+02 0.969E+02   0.346E+02 -.829E+02 -.126E+03   0.143E+01 0.189E+02 0.290E+02   0.197E-03 -.132E-03 -.103E-03
   0.481E+02 -.754E+02 -.101E+03   -.479E+02 0.950E+02 0.129E+03   -.233E+00 -.197E+02 -.281E+02   -.198E-03 0.844E-04 0.664E-03
   0.406E+02 -.686E+02 -.112E+03   -.405E+02 0.880E+02 0.139E+03   -.181E+00 -.194E+02 -.267E+02   -.169E-03 0.135E-03 -.118E-03
   0.402E+02 -.745E+02 -.960E+02   -.382E+02 0.933E+02 0.123E+03   -.193E+01 -.188E+02 -.274E+02   -.126E-03 0.103E-03 -.484E-03
   -.410E+02 -.829E+02 0.111E+03   0.578E+02 0.933E+02 -.138E+03   -.167E+02 -.104E+02 0.273E+02   -.344E-04 0.163E-03 -.415E-03
   -.455E+02 -.836E+02 0.106E+03   0.624E+02 0.937E+02 -.132E+03   -.169E+02 -.101E+02 0.261E+02   0.430E-04 0.880E-04 0.564E-03
   -.375E+02 -.633E+02 0.969E+02   0.545E+02 0.715E+02 -.126E+03   -.170E+02 -.819E+01 0.290E+02   0.127E-04 0.230E-03 -.107E-03
   0.412E+02 0.794E+02 -.101E+03   -.584E+02 -.890E+02 0.129E+03   0.171E+02 0.962E+01 -.281E+02   0.275E-04 -.213E-03 0.664E-03
   0.391E+02 0.695E+02 -.112E+03   -.560E+02 -.790E+02 0.139E+03   0.169E+02 0.954E+01 -.267E+02   -.286E-04 -.217E-03 -.114E-03
   0.444E+02 0.720E+02 -.960E+02   -.617E+02 -.798E+02 0.123E+03   0.173E+02 0.774E+01 -.274E+02   -.288E-04 -.165E-03 -.488E-03
   -.941E+02 -.368E+01 0.107E+03   0.111E+03 -.583E+01 -.134E+03   -.171E+02 0.952E+01 0.267E+02   0.751E-04 0.437E-04 0.296E-03
   -.808E+02 -.289E+00 0.981E+02   0.975E+02 -.968E+01 -.125E+03   -.167E+02 0.997E+01 0.266E+02   0.212E-03 0.964E-04 -.102E-03
   -.105E+03 -.104E+02 0.105E+03   0.124E+03 0.195E+01 -.132E+03   -.186E+02 0.844E+01 0.274E+02   0.607E-04 0.756E-04 -.580E-03
   0.901E+02 0.237E+01 -.977E+02   -.107E+03 0.789E+01 0.125E+03   0.167E+02 -.103E+02 -.274E+02   -.135E-03 -.159E-03 0.275E-03
   0.767E+02 0.129E+01 -.108E+03   -.932E+02 0.881E+01 0.136E+03   0.165E+02 -.101E+02 -.287E+02   -.312E-03 -.154E-03 0.153E-04
   0.105E+03 0.561E+01 -.110E+03   -.123E+03 0.354E+01 0.136E+03   0.179E+02 -.915E+01 -.259E+02   -.724E-04 -.352E-04 -.297E-03
   0.503E+02 -.797E+02 0.107E+03   -.506E+02 0.993E+02 -.134E+03   0.330E+00 -.196E+02 0.267E+02   -.756E-04 0.435E-04 0.298E-03
   0.406E+02 -.698E+02 0.981E+02   -.404E+02 0.893E+02 -.125E+03   -.279E+00 -.195E+02 0.266E+02   -.188E-03 0.138E-03 -.105E-03
   0.617E+02 -.862E+02 0.105E+03   -.637E+02 0.106E+03 -.132E+03   0.199E+01 -.203E+02 0.274E+02   -.908E-04 0.166E-04 -.578E-03
   -.471E+02 0.769E+02 -.977E+02   0.466E+02 -.965E+02 0.125E+03   0.520E+00 0.196E+02 -.274E+02   0.206E-03 -.357E-04 0.273E-03
   -.395E+02 0.658E+02 -.108E+03   0.390E+02 -.851E+02 0.136E+03   0.498E+00 0.193E+02 -.287E+02   0.288E-03 -.189E-03 0.139E-04
   -.574E+02 0.883E+02 -.110E+03   0.585E+02 -.108E+03 0.136E+03   -.102E+01 0.201E+02 -.259E+02   0.714E-04 -.410E-04 -.293E-03
   0.439E+02 0.834E+02 0.107E+03   -.607E+02 -.935E+02 -.134E+03   0.168E+02 0.101E+02 0.267E+02   -.158E-06 -.870E-04 0.295E-03
   0.401E+02 0.701E+02 0.981E+02   -.571E+02 -.796E+02 -.125E+03   0.170E+02 0.949E+01 0.266E+02   -.208E-04 -.234E-03 -.997E-04
   0.437E+02 0.965E+02 0.105E+03   -.604E+02 -.108E+03 -.132E+03   0.166E+02 0.119E+02 0.274E+02   0.315E-04 -.902E-04 -.581E-03
   -.430E+02 -.793E+02 -.977E+02   0.603E+02 0.886E+02 0.125E+03   -.173E+02 -.936E+01 -.274E+02   -.710E-04 0.196E-03 0.275E-03
   -.372E+02 -.671E+02 -.108E+03   0.542E+02 0.763E+02 0.136E+03   -.170E+02 -.923E+01 -.287E+02   0.243E-04 0.343E-03 0.136E-04
   -.477E+02 -.939E+02 -.110E+03   0.646E+02 0.105E+03 0.136E+03   -.169E+02 -.109E+02 -.259E+02   -.255E-05 0.792E-04 -.295E-03
   -.638E+02 -.280E+02 0.688E+01   0.895E+02 0.478E+02 -.697E+01   -.257E+02 -.197E+02 0.877E-01   0.748E-04 0.736E-04 -.503E-04
   -.633E+02 -.255E+02 0.493E+01   0.891E+02 0.448E+02 -.467E+01   -.258E+02 -.193E+02 -.264E+00   0.573E-05 -.802E-04 0.389E-03
   -.646E+02 -.224E+02 -.119E+02   0.904E+02 0.412E+02 0.113E+02   -.258E+02 -.188E+02 0.669E+00   0.170E-04 -.657E-04 -.200E-03
   0.634E+02 0.260E+02 0.531E+01   -.890E+02 -.455E+02 -.521E+01   0.256E+02 0.195E+02 -.971E-01   0.182E-04 0.157E-04 0.598E-03
   0.641E+02 0.241E+02 -.700E+01   -.902E+02 -.432E+02 0.705E+01   0.262E+02 0.191E+02 -.505E-01   -.832E-04 -.349E-05 -.173E-03
   0.642E+02 0.233E+02 0.207E+01   -.899E+02 -.425E+02 -.163E+01   0.257E+02 0.191E+02 -.443E+00   0.773E-04 0.286E-04 -.558E-03
   0.562E+02 -.412E+02 0.688E+01   -.861E+02 0.536E+02 -.697E+01   0.299E+02 -.124E+02 0.877E-01   -.104E-03 0.269E-04 -.488E-04
   0.537E+02 -.421E+02 0.493E+01   -.833E+02 0.548E+02 -.467E+01   0.296E+02 -.127E+02 -.264E+00   0.674E-04 0.437E-04 0.388E-03
   0.517E+02 -.447E+02 -.119E+02   -.809E+02 0.577E+02 0.113E+02   0.292E+02 -.130E+02 0.670E+00   0.453E-04 0.388E-04 -.200E-03
   -.542E+02 0.419E+02 0.531E+01   0.839E+02 -.543E+02 -.521E+01   -.297E+02 0.124E+02 -.972E-01   -.222E-04 0.792E-05 0.597E-03
   -.529E+02 0.434E+02 -.700E+01   0.826E+02 -.565E+02 0.705E+01   -.296E+02 0.131E+02 -.506E-01   0.416E-04 -.733E-04 -.171E-03
   -.523E+02 0.440E+02 0.207E+01   0.817E+02 -.566E+02 -.162E+01   -.294E+02 0.127E+02 -.443E+00   -.692E-04 0.462E-04 -.562E-03
   0.761E+01 0.693E+02 0.688E+01   -.338E+01 -.101E+03 -.697E+01   -.423E+01 0.321E+02 0.879E-01   0.270E-04 -.103E-03 -.491E-04
   0.961E+01 0.676E+02 0.493E+01   -.576E+01 -.996E+02 -.467E+01   -.384E+01 0.320E+02 -.264E+00   -.785E-04 0.345E-04 0.389E-03
   0.129E+02 0.671E+02 -.119E+02   -.950E+01 -.989E+02 0.113E+02   -.340E+01 0.318E+02 0.670E+00   -.600E-04 0.227E-04 -.202E-03
   -.915E+01 -.679E+02 0.531E+01   0.507E+01 0.998E+02 -.521E+01   0.408E+01 -.319E+02 -.971E-01   0.308E-05 -.215E-04 0.596E-03
   -.111E+02 -.675E+02 -.700E+01   0.766E+01 0.998E+02 0.705E+01   0.347E+01 -.322E+02 -.506E-01   0.358E-04 0.729E-04 -.171E-03
   -.119E+02 -.673E+02 0.207E+01   0.816E+01 0.991E+02 -.162E+01   0.374E+01 -.318E+02 -.443E+00   -.699E-05 -.794E-04 -.560E-03
   -.848E+02 0.110E+02 0.709E+01   0.113E+03 0.406E+01 -.745E+01   -.282E+02 -.150E+02 0.358E+00   0.223E-04 -.219E-03 -.109E-05
   -.864E+02 0.116E+02 0.743E+01   0.115E+03 0.315E+01 -.798E+01   -.285E+02 -.148E+02 0.537E+00   0.388E-04 -.108E-03 0.521E-03
   -.891E+02 0.125E+02 -.186E+02   0.118E+03 0.193E+01 0.201E+02   -.288E+02 -.145E+02 -.148E+01   0.131E-04 -.953E-04 -.324E-03
   0.852E+02 -.999E+01 0.722E+01   -.113E+03 -.503E+01 -.754E+01   0.282E+02 0.150E+02 0.319E+00   0.134E-04 0.117E-03 0.534E-03
   0.965E+02 -.233E+02 -.615E+01   -.126E+03 0.873E+01 0.611E+01   0.297E+02 0.145E+02 0.391E-01   -.762E-04 0.111E-03 -.168E-03
   0.881E+02 -.112E+02 0.902E+01   -.117E+03 -.361E+01 -.108E+02   0.285E+02 0.148E+02 0.180E+01   0.443E-04 0.898E-04 -.413E-03
   0.329E+02 -.789E+02 0.709E+01   -.600E+02 0.958E+02 -.745E+01   0.271E+02 -.169E+02 0.358E+00   0.182E-03 0.127E-03 -.247E-06
   0.332E+02 -.807E+02 0.743E+01   -.602E+02 0.980E+02 -.798E+01   0.271E+02 -.173E+02 0.537E+00   0.742E-04 0.908E-04 0.519E-03
   0.337E+02 -.834E+02 -.186E+02   -.606E+02 0.101E+03 0.201E+02   0.270E+02 -.177E+02 -.148E+01   0.787E-04 0.569E-04 -.322E-03
   -.340E+02 0.788E+02 0.722E+01   0.611E+02 -.957E+02 -.754E+01   -.271E+02 0.170E+02 0.319E+00   -.111E-03 -.447E-04 0.534E-03
   -.281E+02 0.952E+02 -.614E+01   0.556E+02 -.114E+03 0.610E+01   -.275E+02 0.185E+02 0.397E-01   -.570E-04 -.119E-03 -.168E-03
   -.344E+02 0.819E+02 0.902E+01   0.614E+02 -.992E+02 -.108E+02   -.271E+02 0.173E+02 0.180E+01   -.952E-04 -.119E-04 -.412E-03
   0.519E+02 0.679E+02 0.709E+01   -.530E+02 -.999E+02 -.745E+01   0.107E+01 0.319E+02 0.358E+00   -.202E-03 0.909E-04 0.163E-07
   0.533E+02 0.691E+02 0.743E+01   -.548E+02 -.101E+03 -.798E+01   0.147E+01 0.321E+02 0.537E+00   -.115E-03 0.195E-04 0.521E-03
   0.554E+02 0.709E+02 -.186E+02   -.573E+02 -.103E+03 0.201E+02   0.186E+01 0.322E+02 -.148E+01   -.964E-04 0.305E-04 -.323E-03
   -.513E+02 -.688E+02 0.722E+01   0.524E+02 0.101E+03 -.754E+01   -.112E+01 -.320E+02 0.319E+00   0.938E-04 -.740E-04 0.534E-03
   -.684E+02 -.720E+02 -.615E+01   0.707E+02 0.105E+03 0.611E+01   -.226E+01 -.330E+02 0.393E-01   0.129E-03 0.404E-05 -.167E-03
   -.537E+02 -.707E+02 0.902E+01   0.552E+02 0.103E+03 -.108E+02   -.147E+01 -.321E+02 0.180E+01   0.522E-04 -.864E-04 -.414E-03
   -.178E-03 -.548E-03 0.319E+02   0.257E-03 0.584E-03 -.646E+02   -.802E-04 -.365E-04 0.327E+02   -.515E-07 0.155E-05 0.296E-03
   -.137E-03 -.329E-03 0.523E+02   0.116E-03 0.322E-03 -.813E+02   0.140E-04 0.742E-05 0.289E+02   0.382E-05 -.647E-06 0.284E-03
   -.292E-03 -.178E-02 -.713E+02   0.148E-03 0.180E-02 0.996E+02   0.142E-03 -.323E-04 -.283E+02   0.930E-06 0.684E-05 -.258E-03
   -.812E-04 0.607E-03 0.380E+02   0.226E-03 -.610E-03 -.708E+02   -.151E-03 0.400E-05 0.328E+02   0.238E-05 -.127E-05 0.652E-03
   -.112E-02 -.579E-03 -.562E+00   0.114E-02 0.559E-03 0.194E+00   -.358E-04 0.990E-05 0.382E+00   0.470E-05 0.643E-05 -.271E-03
   0.447E-03 0.314E-03 0.427E+02   -.330E-03 -.221E-03 -.753E+02   -.122E-03 -.104E-03 0.326E+02   -.607E-06 0.561E-05 -.291E-03
   0.106E+03 0.497E+02 0.138E+02   -.104E+03 -.503E+02 -.136E+02   -.196E+01 0.613E+00 -.135E+00   -.386E-03 0.102E-03 -.570E-04
   0.104E+03 0.429E+02 0.331E+02   -.102E+03 -.438E+02 -.321E+02   -.187E+01 0.951E+00 -.102E+01   -.444E-03 -.367E-03 0.734E-03
   0.108E+03 0.449E+02 -.555E+02   -.106E+03 -.462E+02 0.544E+02   -.181E+01 0.123E+01 0.107E+01   -.426E-03 -.287E-03 -.461E-03
   -.107E+03 -.487E+02 0.205E+02   0.105E+03 0.495E+02 -.199E+02   0.193E+01 -.739E+00 -.534E+00   0.351E-03 0.981E-04 0.972E-03
   -.870E+02 -.728E+01 -.110E+02   0.865E+02 0.103E+02 0.109E+02   0.547E+00 -.301E+01 0.950E-01   0.430E-03 0.236E-03 -.177E-03
   -.110E+03 -.521E+02 0.116E+02   0.108E+03 0.531E+02 -.118E+02   0.188E+01 -.101E+01 0.272E+00   0.280E-03 0.145E-03 -.883E-03
   -.961E+02 0.671E+02 0.138E+02   0.957E+02 -.651E+02 -.136E+02   0.449E+00 -.200E+01 -.135E+00   0.108E-03 -.380E-03 -.579E-04
   -.890E+02 0.684E+02 0.331E+02   0.889E+02 -.663E+02 -.321E+02   0.113E+00 -.210E+01 -.102E+01   0.540E-03 -.203E-03 0.733E-03
   -.927E+02 0.706E+02 -.555E+02   0.928E+02 -.685E+02 0.544E+02   -.162E+00 -.218E+01 0.107E+01   0.465E-03 -.218E-03 -.462E-03
   0.955E+02 -.680E+02 0.205E+02   -.952E+02 0.659E+02 -.199E+02   -.327E+00 0.204E+01 -.534E+00   -.262E-03 0.250E-03 0.973E-03
   0.498E+02 -.717E+02 -.110E+02   -.521E+02 0.697E+02 0.109E+02   0.234E+01 0.198E+01 0.950E-01   -.418E-03 0.258E-03 -.177E-03
   0.100E+03 -.690E+02 0.116E+02   -.999E+02 0.669E+02 -.118E+02   -.658E-01 0.213E+01 0.272E+00   -.268E-03 0.183E-03 -.886E-03
   -.100E+02 -.117E+03 0.138E+02   0.850E+01 0.115E+03 -.136E+02   0.151E+01 0.139E+01 -.135E+00   0.283E-03 0.285E-03 -.540E-04
   -.148E+02 -.111E+03 0.331E+02   0.130E+02 0.110E+03 -.321E+02   0.176E+01 0.115E+01 -.102E+01   -.893E-04 0.572E-03 0.732E-03
   -.148E+02 -.116E+03 -.555E+02   0.129E+02 0.115E+03 0.544E+02   0.197E+01 0.951E+00 0.107E+01   -.344E-04 0.516E-03 -.465E-03
   0.111E+02 0.117E+03 0.205E+02   -.950E+01 -.115E+03 -.199E+02   -.161E+01 -.131E+01 -.534E+00   -.889E-04 -.350E-03 0.969E-03
   0.372E+02 0.790E+02 -.110E+02   -.343E+02 -.800E+02 0.109E+02   -.288E+01 0.103E+01 0.951E-01   0.279E-05 -.493E-03 -.168E-03
   0.981E+01 0.121E+03 0.116E+02   -.799E+01 -.120E+03 -.118E+02   -.181E+01 -.112E+01 0.272E+00   -.141E-04 -.318E-03 -.885E-03
   0.331E-03 0.509E-03 -.298E+02   -.318E-03 -.520E-03 0.307E+02   -.142E-04 0.708E-05 -.846E+00   -.348E-05 -.462E-06 0.139E-02
   -.292E-02 0.168E-03 -.885E+02   0.287E-02 -.147E-03 0.879E+02   0.664E-04 -.272E-05 0.601E+00   0.702E-06 -.327E-05 -.161E-03
   -.978E-03 -.148E-02 -.422E+02   0.938E-03 0.146E-02 0.424E+02   0.470E-04 0.337E-04 -.179E+00   -.707E-06 -.398E-05 -.257E-03
   -.257E-03 -.191E-02 0.714E+02   0.258E-03 0.188E-02 -.709E+02   0.378E-05 0.316E-04 -.560E+00   -.645E-06 0.261E-05 0.906E-03
   0.180E-02 0.214E-02 0.130E+02   -.179E-02 -.209E-02 -.144E+02   -.130E-04 -.529E-04 0.139E+01   -.426E-05 -.453E-05 -.579E-03
   0.179E-04 -.246E-02 0.580E+02   -.155E-04 0.244E-02 -.583E+02   -.111E-04 0.359E-04 0.345E+00   0.332E-05 -.415E-05 -.981E-03
   -.495E-03 -.166E-02 -.397E+02   0.482E-03 0.165E-02 0.400E+02   0.161E-04 0.136E-04 -.363E+00   0.118E-05 -.231E-06 0.879E-03
   0.925E-05 -.278E-03 -.369E+02   -.173E-04 0.269E-03 0.381E+02   0.436E-05 0.101E-04 -.123E+01   -.490E-05 0.414E-06 0.276E-03
   0.216E-02 -.411E-02 -.689E+02   -.211E-02 0.404E-02 0.682E+02   -.419E-04 0.778E-04 0.676E+00   -.491E-06 -.445E-05 -.688E-03
   -.527E-03 0.196E-03 0.630E+02   0.506E-03 -.190E-03 -.630E+02   0.204E-04 -.784E-05 0.345E-01   -.917E-06 -.108E-05 0.243E-03
   -.761E-03 0.229E-03 0.681E+02   0.789E-03 -.232E-03 -.676E+02   -.221E-04 0.430E-05 -.520E+00   -.340E-05 -.217E-07 0.211E-04
   0.585E-03 0.271E-02 0.292E+02   -.600E-03 -.267E-02 -.298E+02   0.152E-04 -.307E-04 0.633E+00   0.209E-05 -.754E-05 -.108E-02
   0.101E+02 0.409E+02 0.638E+01   -.112E+02 -.403E+02 -.624E+01   0.114E+01 -.646E+00 -.138E+00   0.227E-03 -.289E-03 -.627E-04
   0.816E+01 0.404E+02 0.514E+01   -.924E+01 -.396E+02 -.449E+01   0.109E+01 -.751E+00 -.646E+00   0.211E-03 -.164E-03 0.299E-03
   0.773E+01 0.400E+02 -.120E+02   -.885E+01 -.391E+02 0.113E+02   0.113E+01 -.879E+00 0.631E+00   0.230E-03 -.215E-03 -.171E-03
   -.975E+01 -.402E+02 0.548E+01   0.109E+02 0.395E+02 -.506E+01   -.116E+01 0.735E+00 -.428E+00   -.205E-03 0.195E-03 0.407E-03
   -.593E+01 -.439E+02 -.570E+01   0.632E+01 0.434E+02 0.572E+01   -.390E+00 0.553E+00 -.141E-01   -.172E-03 0.342E-04 -.105E-03
   -.942E+01 -.396E+02 0.403E+01   0.106E+02 0.388E+02 -.415E+01   -.119E+01 0.794E+00 0.126E+00   -.135E-03 0.168E-03 -.482E-03
   -.405E+02 -.118E+02 0.638E+01   0.405E+02 0.105E+02 -.624E+01   -.105E-01 0.131E+01 -.138E+00   0.137E-03 0.340E-03 -.649E-04
   -.390E+02 -.131E+02 0.514E+01   0.389E+02 0.118E+02 -.449E+01   0.106E+00 0.132E+01 -.646E+00   0.332E-04 0.268E-03 0.298E-03
   -.385E+02 -.133E+02 -.120E+02   0.383E+02 0.119E+02 0.113E+02   0.198E+00 0.141E+01 0.631E+00   0.779E-04 0.309E-03 -.167E-03
   0.397E+02 0.117E+02 0.548E+01   -.397E+02 -.103E+02 -.506E+01   -.585E-01 -.137E+01 -.428E+00   -.672E-04 -.273E-03 0.410E-03
   0.410E+02 0.168E+02 -.570E+01   -.407E+02 -.162E+02 0.571E+01   -.284E+00 -.614E+00 -.140E-01   0.549E-04 -.164E-03 -.106E-03
   0.390E+02 0.116E+02 0.403E+01   -.389E+02 -.102E+02 -.415E+01   -.943E-01 -.143E+01 0.126E+00   -.692E-04 -.203E-03 -.480E-03
   0.304E+02 -.292E+02 0.638E+01   -.293E+02 0.298E+02 -.624E+01   -.113E+01 -.664E+00 -.138E+00   -.366E-03 -.531E-04 -.636E-04
   0.309E+02 -.273E+02 0.514E+01   -.297E+02 0.278E+02 -.450E+01   -.119E+01 -.566E+00 -.646E+00   -.245E-03 -.106E-03 0.298E-03
   0.308E+02 -.267E+02 -.120E+02   -.294E+02 0.272E+02 0.113E+02   -.132E+01 -.535E+00 0.630E+00   -.311E-03 -.975E-04 -.168E-03
   -.300E+02 0.286E+02 0.548E+01   0.288E+02 -.292E+02 -.506E+01   0.121E+01 0.633E+00 -.428E+00   0.270E-03 0.782E-04 0.407E-03
   -.351E+02 0.271E+02 -.570E+01   0.344E+02 -.272E+02 0.572E+01   0.673E+00 0.609E-01 -.139E-01   0.115E-03 0.126E-03 -.103E-03
   -.296E+02 0.280E+02 0.403E+01   0.283E+02 -.286E+02 -.415E+01   0.128E+01 0.631E+00 0.126E+00   0.205E-03 0.337E-04 -.485E-03
   0.227E-03 0.940E-04 -.750E+02   -.251E-03 -.976E-04 0.828E+02   0.285E-04 0.302E-05 -.785E+01   0.462E-06 -.267E-06 0.139E-03
   -.341E-03 -.290E-04 0.579E+02   0.356E-03 0.125E-04 -.652E+02   -.182E-04 0.216E-04 0.722E+01   0.329E-06 0.998E-06 0.298E-04
   0.157E-03 0.201E-03 -.710E+02   -.180E-03 -.219E-03 0.790E+02   0.177E-04 0.186E-04 -.791E+01   -.636E-07 0.724E-06 -.782E-04
   0.598E-04 -.955E-05 -.747E+02   -.783E-04 0.606E-05 0.826E+02   0.175E-04 0.458E-05 -.787E+01   0.964E-07 0.113E-06 0.817E-04
   -.466E-04 -.769E-04 -.635E+02   0.486E-04 0.770E-04 0.708E+02   -.143E-05 -.268E-05 -.731E+01   0.705E-06 0.818E-07 -.210E-04
 -----------------------------------------------------------------------------------------------
   0.372E-03 0.345E-03 -.745E+02   -.461E-12 0.361E-13 -.369E-12   -.474E-03 -.188E-03 0.745E+02   -.160E-05 -.222E-04 0.167E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84344      0.68299      0.42682         0.003850     -0.005559     -0.001658
      2.84341      0.68792      7.33370        -0.002949     -0.006417      0.002115
      2.93743      0.73891     14.21913         0.012969     -0.003186     -0.004437
      1.89816      7.56378      6.38330        -0.010777      0.000522      0.002794
      1.83186      7.57754     13.29238        -0.004342     -0.001182      0.001218
      1.82830      7.52659     20.22751        -0.013953      0.000266      0.005512
      7.53894      2.12099      0.42681         0.002895      0.006105     -0.001658
      7.53470      2.11850      7.33370         0.007028      0.000647      0.002108
      7.44350      2.17443     14.21914        -0.003665      0.012872     -0.004417
     -2.72341      6.13438      6.38330         0.004921     -0.009612      0.002805
     -2.70216      6.07006     13.29239         0.003168     -0.003142      0.001164
     -2.65628      6.09246     20.22751         0.006714     -0.012212      0.005508
      3.94585      5.46843      0.42681        -0.006727     -0.000555     -0.001647
      3.95013      5.46599      7.33370        -0.004066      0.005750      0.002103
      3.94728      5.35905     14.21913        -0.009317     -0.009618     -0.004418
      0.82527      2.84667      6.38330         0.005857      0.009071      0.002796
      0.87032      2.89723     13.29239         0.001138      0.004322      0.001166
      0.82798      2.92578     20.22752         0.007207      0.011924      0.005509
      1.93025      7.58340      3.87985        -0.003273      0.003148     -0.000736
      1.83059      7.57354     10.77588        -0.003804      0.000483      0.000778
      1.98552      7.62194     17.73125         0.002787      0.001396      0.004501
      2.88462      0.71375      2.92965         0.010561     -0.000599      0.002178
      2.89740      0.71680      9.83631         0.015576      0.001703      0.004094
      2.80745      0.66911     16.71719        -0.003600     -0.002715     -0.005007
     -2.75645      6.15236      3.87985        -0.001102     -0.004412     -0.000731
     -2.69809      6.07099     10.77589         0.001478     -0.003538      0.000778
     -2.81750      6.18096     17.73126        -0.002597      0.001700      0.004498
      7.49173      2.14126      2.92964        -0.004742      0.009460      0.002180
      7.48270      2.15081      9.83631        -0.009263      0.012633      0.004098
      7.56894      2.09676     16.71719         0.004176     -0.001745     -0.004995
      0.82621      2.80907      3.87985         0.004347      0.001250     -0.000744
      0.86750      2.90029     10.77589         0.002313      0.003062      0.000787
      0.83195      2.74191     17.73126        -0.000184     -0.003112      0.004488
      3.95190      5.41739      2.92964        -0.005822     -0.008849      0.002186
      3.94814      5.40480      9.83631        -0.006318     -0.014350      0.004104
      3.95181      5.50655     16.71718        -0.000576      0.004474     -0.005015
     -0.85214      4.03382      1.67697        -0.000444      0.004476      0.001744
     -0.84913      4.02890      8.57322        -0.001096      0.004749      0.002677
     -0.83753      4.01910     15.48677        -0.000721      0.005633     -0.001749
      5.62467      4.24297      5.12490        -0.001139     -0.002755     -0.002162
      5.66278      4.18805     12.03295         0.004206     -0.004525      0.001740
      5.61844      4.24504     18.97233        -0.002681     -0.001268      0.001604
      1.70876      5.51752      1.67697        -0.003653     -0.002627      0.001740
      1.71152      5.52258      8.57322        -0.003555     -0.003328      0.002670
      1.71418      5.53756     15.48674        -0.004509     -0.003475     -0.001737
      3.06531      2.74962      5.12490         0.002933      0.000395     -0.002164
      3.09381      2.81011     12.03296         0.001798      0.005878      0.001737
      3.06662      2.74318     18.97234         0.002416     -0.001624      0.001592
     -0.85661      6.99348      1.67697         0.004084     -0.001853      0.001745
     -0.86238      6.99334      8.57323         0.004622     -0.001424      0.002627
     -0.87667      6.98816     15.48676         0.005224     -0.002146     -0.001735
      5.63826      1.27982      5.12490        -0.001803      0.002354     -0.002162
      5.57162      1.27427     12.03296        -0.006002     -0.001392      0.001728
      5.64315      1.28417     18.97233         0.000257      0.002952      0.001609
      5.01821      1.03652      1.65246         0.006065     -0.003341     -0.001128
      5.02537      1.03216      8.54014         0.006354     -0.002979     -0.009548
      5.02989      1.01956     15.57510         0.006822     -0.005842      0.008351
     -0.24120      7.23889      5.10554        -0.006791      0.005473     -0.001373
     -0.30866      7.22653     12.03307        -0.004824     -0.000442     -0.000068
     -0.24956      7.24907     18.86435        -0.006641      0.008201     -0.006911
      6.14540      3.82763      1.65247        -0.000142      0.006907     -0.001134
      6.14561      3.83602      8.54014        -0.000579      0.006975     -0.009550
      6.15422      3.84623     15.57510         0.001673      0.008810      0.008363
     -1.37238      4.44407      5.10554        -0.001345     -0.008607     -0.001383
     -1.32796      4.39182     12.03305         0.002779     -0.003941     -0.000058
     -1.37704      4.43174     18.86433        -0.003784     -0.009855     -0.006908
      3.16463      3.40826      1.65247        -0.005927     -0.003586     -0.001133
      3.15727      3.40424      8.54014        -0.005752     -0.003993     -0.009543
      3.14409      3.40662     15.57511        -0.008429     -0.003013      0.008367
      1.61360      4.86186      5.10554         0.008132      0.003145     -0.001386
      1.63660      4.92646     12.03306         0.002048      0.004379     -0.000072
      1.62660      4.86399     18.86433         0.010397      0.001650     -0.006914
      0.00001      0.00000      1.88940        -0.000001      0.000000     -0.003267
     -4.77607      8.27241      8.91032        -0.000003     -0.000001     -0.009671
      4.77607      8.27241     15.03741        -0.000001     -0.000003      0.006976
      0.00001      0.00000      5.35447        -0.000003     -0.000002     -0.009102
     -4.77607      8.27240     12.02006        -0.000008     -0.000005      0.012502
      0.00000      0.00001     19.32470        -0.000005     -0.000007     -0.004762
      1.19882      2.08290      1.65960        -0.004574     -0.000423     -0.000409
      1.19075      2.05402      8.62769        -0.003989     -0.000531      0.001026
      1.17936      2.02502     15.44155        -0.005152     -0.004547     -0.000892
      3.57658      6.19632      5.13815         0.004552      0.001088     -0.000798
      3.63490      6.35298     12.03316         0.009750      0.001783      0.001160
      3.59311      6.22780     18.92005         0.004814      0.001876     -0.001815
      2.37283      8.26917      1.65960         0.002642     -0.003747     -0.000411
      7.17796      0.00421      8.62769         0.002462     -0.003186      0.001014
      7.20874      0.00883     15.44155         0.006536     -0.002170     -0.000899
     -2.37837      8.27166      5.13815        -0.003228      0.003396     -0.000796
     -2.54321      8.24384     12.03316        -0.006429      0.007543      0.001161
     -2.41390      8.27024     18.92006        -0.004040      0.003217     -0.001817
     -3.57164      6.19276      1.65960         0.001930      0.004160     -0.000398
      5.95954      6.21419      8.62769         0.001536      0.003727      0.001022
      5.94012      6.23854     15.44155        -0.001372      0.006756     -0.000893
     -1.19820      2.07684      5.13815        -0.001338     -0.004490     -0.000798
     -1.09169      1.94799     12.03316        -0.003312     -0.009332      0.001155
     -1.17922      2.04679     18.92006        -0.000775     -0.005117     -0.001816
      0.00000      5.51494      6.88524        -0.000004     -0.000005      0.004369
     -0.00002      5.51492     13.74010         0.000011      0.000014      0.000208
     -0.00000      5.51493     20.64908         0.000007      0.000009      0.004271
      4.77608      2.75747      6.85766         0.000005      0.000005     -0.000951
      4.77607      2.75748     13.74739        -0.000002     -0.000009     -0.007965
      4.77608      2.75747     20.66024        -0.000005      0.000006     -0.000726
      4.77608      2.75747      3.41227         0.000005      0.000001      0.000909
      4.77607      2.75747     10.33532        -0.000008      0.000001      0.004081
      4.77607      2.75746     17.23257         0.000016      0.000005     -0.002304
      0.00000      5.51494      3.38736        -0.000002     -0.000003      0.001185
     -0.00000      5.51494     10.31969         0.000004      0.000000      0.001278
      0.00000      5.51494     17.15095         0.000003      0.000001     -0.002392
      3.66686      0.24996      1.67146         0.004715     -0.000284     -0.000854
      3.67217      0.25174      8.57987         0.005111     -0.000141     -0.001844
      3.67267      0.25011     15.49089         0.005047     -0.001333      0.000388
      1.11179      8.02208      5.12921        -0.004380      0.000716     -0.000961
      1.03296      8.01930     12.03400        -0.004242     -0.002137      0.001536
      1.10548      8.02415     18.94308        -0.003773      0.001530      0.001478
      7.50226      3.05060      1.67146        -0.002077      0.004284     -0.000840
      7.49807      3.05432      8.57987        -0.002405      0.004482     -0.001840
      7.49920      3.05557     15.49089        -0.001344      0.005036      0.000380
     -2.72714      5.22421      5.12921         0.001564     -0.004164     -0.000969
     -2.68532      5.15732     12.03400         0.003954     -0.002610      0.001550
     -2.72579      5.21771     18.94308         0.000529     -0.004033      0.001469
      3.15913      4.97185      1.67146        -0.002668     -0.003948     -0.000846
      3.15800      4.96635      8.57986        -0.002685     -0.004320     -0.001838
      3.15634      4.96673     15.49088        -0.003656     -0.003711      0.000377
      1.61535      3.29853      5.12921         0.002865      0.003448     -0.000931
      1.65235      3.36820     12.03400         0.000283      0.004739      0.001539
      1.62030      3.30295     18.94308         0.003234      0.002495      0.001482
      0.00000      0.00000      6.33351         0.000006     -0.000002     -0.003983
      4.77608      8.27240     14.03605        -0.000003      0.000005      0.006471
      0.00000      0.00001     20.30237        -0.000004      0.000000      0.001696
     -4.77607      8.27241      2.86780        -0.000000      0.000000      0.004186
      0.00000      0.00000      9.90941         0.000002     -0.000003     -0.010561
 -----------------------------------------------------------------------------------
    total drift:                               -0.000104      0.000134      0.005749


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.13359978 eV

  energy  without entropy=     -926.13359978  energy(sigma->0) =     -926.13359978
 
 d Force = 0.1239450E-03[ 0.111E-03, 0.137E-03]  d Energy = 0.1265156E-03-0.257E-05
 d Force = 0.1386524E+00[ 0.139E+00, 0.139E+00]  d Ewald  = 0.1386544E+00-0.191E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.74464     -0.00113     -0.00009
     -0.00113    -38.74636     -0.00011
     -0.00009     -0.00011    -42.94643
  FORCES: max atom, RMS     0.016208    0.007637
  FORCE total and by dimension    0.087406    0.015576
  Stress total and by dimension   69.619127   42.946429
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.147E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0972
 eigenvalue spectrum of G is  1.0609  1.1154  1.1154


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


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

 real space projection operators:
  total allocation   :      61210.03 KBytes
  max/ min on nodes  :       5726.83       4775.95

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


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.83: 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    1.91: real time    1.92

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.9442288E-04  (-0.1931914E-01)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8037102 magnetization 

 Broyden mixing:
  rms(total) = 0.78575E-02    rms(broyden)= 0.78010E-02
  rms(prec ) = 0.80498E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.86279993
  -Hartree energ DENC   =    -17294.54699325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49536197
  PAW double counting   =    101809.58378086  -101804.96351097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.06891147
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13369470 eV

  energy without entropy =     -926.13369470  energy(sigma->0) =     -926.13369470


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.69: real time    0.70
    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) :-0.4441650E-03  (-0.5030180E-03)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8038480 magnetization 

 Broyden mixing:
  rms(total) = 0.37387E-02    rms(broyden)= 0.37230E-02
  rms(prec ) = 0.39669E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8871
  0.8871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.86279993
  -Hartree energ DENC   =    -17294.50942128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49307539
  PAW double counting   =    101808.30849724  -101803.68854632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.10432205
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13413886 eV

  energy without entropy =     -926.13413886  energy(sigma->0) =     -926.13413886


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.92: real time    0.92
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.47

 eigenvalue-minimisations  :  5212
 total energy-change (2. order) : 0.4390131E-04  (-0.1597898E-04)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8038968 magnetization 

 Broyden mixing:
  rms(total) = 0.24706E-02    rms(broyden)= 0.24688E-02
  rms(prec ) = 0.26410E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6201
  1.0482  2.1919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.86279993
  -Hartree energ DENC   =    -17294.50997890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49314149
  PAW double counting   =    101807.88660398  -101803.26709785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.10334183
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13409496 eV

  energy without entropy =     -926.13409496  energy(sigma->0) =     -926.13409496


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




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


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

 eigenvalue-minimisations  :  4348
 total energy-change (2. order) : 0.1025954E-04  (-0.1435989E-04)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8039637 magnetization 

 Broyden mixing:
  rms(total) = 0.10245E-02    rms(broyden)= 0.10232E-02
  rms(prec ) = 0.10898E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2615
  2.0944  0.9434  0.7466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.86279993
  -Hartree energ DENC   =    -17294.51347452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49294647
  PAW double counting   =    101807.07899165  -101802.46069296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.09843350
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13408470 eV

  energy without entropy =     -926.13408470  energy(sigma->0) =     -926.13408470


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




----------------------------------------- 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    0.94: 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  :  5147
 total energy-change (2. order) : 0.3827590E-05  (-0.8311251E-06)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8039829 magnetization 

 Broyden mixing:
  rms(total) = 0.57337E-03    rms(broyden)= 0.57326E-03
  rms(prec ) = 0.60819E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3724
  2.0487  1.2284  1.2284  0.9840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.86279993
  -Hartree energ DENC   =    -17294.51284056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49282024
  PAW double counting   =    101807.10078982  -101802.48243529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.09899323
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13408088 eV

  energy without entropy =     -926.13408088  energy(sigma->0) =     -926.13408088


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.80: real time    0.81
    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    1.35

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) : 0.2648449E-08  (-0.1022881E-05)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8039290 magnetization 

 Broyden mixing:
  rms(total) = 0.27635E-03    rms(broyden)= 0.27586E-03
  rms(prec ) = 0.29954E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3443
  2.3786  1.0041  1.0041  1.1674  1.1674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.86279993
  -Hartree energ DENC   =    -17294.51402935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49278207
  PAW double counting   =    101807.07985486  -101802.46146892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.09779769
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13408087 eV

  energy without entropy =     -926.13408087  energy(sigma->0) =     -926.13408087


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




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


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

 eigenvalue-minimisations  :  2682
 total energy-change (2. order) : 0.1843437E-06  (-0.2002070E-06)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8039290 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49517.86279993
  -Hartree energ DENC   =    -17294.51399525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49267328
  PAW double counting   =    101807.01541716  -101802.39707489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.09767915
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13408069 eV

  energy without entropy =     -926.13408069  energy(sigma->0) =     -926.13408069


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.7477       2 -71.5070       3 -71.3511       4 -71.6107       5 -71.2473
       6 -71.6781       7 -71.7477       8 -71.5070       9 -71.3510      10 -71.6107
      11 -71.2473      12 -71.6781      13 -71.7477      14 -71.5070      15 -71.3510
      16 -71.6107      17 -71.2473      18 -71.6781      19 -71.7075      20 -71.2518
      21 -71.6298      22 -71.7253      23 -71.3594      24 -71.4951      25 -71.7075
      26 -71.2518      27 -71.6298      28 -71.7253      29 -71.3594      30 -71.4951
      31 -71.7075      32 -71.2518      33 -71.6298      34 -71.7253      35 -71.3594
      36 -71.4951      37 -71.9642      38 -71.6735      39 -71.6871      40 -71.9056
      41 -71.4210      42 -71.9142      43 -71.9642      44 -71.6735      45 -71.6871
      46 -71.9056      47 -71.4210      48 -71.9143      49 -71.9642      50 -71.6735
      51 -71.6871      52 -71.9056      53 -71.4210      54 -71.9143      55 -71.9661
      56 -71.6530      57 -71.6495      58 -71.8926      59 -71.3534      60 -71.8842
      61 -71.9661      62 -71.6530      63 -71.6495      64 -71.8926      65 -71.3534
      66 -71.8842      67 -71.9661      68 -71.6530      69 -71.6495      70 -71.8926
      71 -71.3534      72 -71.8842      73 -71.4775      74 -70.7943      75 -70.6603
      76 -71.3877      77 -68.8090      78 -71.3024      79 -44.9036      80 -44.5610
      81 -44.5526      82 -44.8044      83 -43.9592      84 -44.8095      85 -44.9036
      86 -44.5610      87 -44.5526      88 -44.8044      89 -43.9593      90 -44.8095
      91 -44.9036      92 -44.5610      93 -44.5526      94 -44.8044      95 -43.9593
      96 -44.8095      97 -44.9955      98 -44.6392      99 -45.2052     100 -44.9120
     101 -44.7614     102 -45.0736     103 -45.1422     104 -44.7001     105 -44.9513
     106 -45.0897     107 -44.6409     108 -44.9545     109 -86.8073     110 -86.5052
     111 -86.5036     112 -86.7363     113 -86.2753     114 -86.7344     115 -86.8073
     116 -86.5052     117 -86.5035     118 -86.7363     119 -86.2753     120 -86.7344
     121 -86.8073     122 -86.5052     123 -86.5035     124 -86.7363     125 -86.2753
     126 -86.7344     127 -36.1058     128 -34.6522     129 -35.9908     130 -36.2007
     131 -34.8872
 
 
 
 E-fermi :   3.2561     XC(G=0): -10.0089     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3122      2.00000
      2     -36.2582      2.00000
      3     -36.2093      2.00000
      4     -36.1959      2.00000
      5     -36.1105      2.00000
      6     -36.0782      2.00000
      7     -36.0730      2.00000
      8     -36.0341      2.00000
      9     -36.0302      2.00000
     10     -36.0276      2.00000
     11     -36.0276      2.00000
     12     -35.9352      2.00000
     13     -35.9328      2.00000
     14     -35.9322      2.00000
     15     -35.9322      2.00000
     16     -35.9302      2.00000
     17     -35.9302      2.00000
     18     -35.8730      2.00000
     19     -35.8155      2.00000
     20     -35.7681      2.00000
     21     -35.7524      2.00000
     22     -35.6880      2.00000
     23     -35.6850      2.00000
     24     -35.6850      2.00000
     25     -35.6780      2.00000
     26     -35.6746      2.00000
     27     -35.6746      2.00000
     28     -35.1004      2.00000
     29     -35.0937      2.00000
     30     -35.0937      2.00000
     31     -18.5292      2.00000
     32     -18.4817      2.00000
     33     -18.4817      2.00000
     34     -18.4385      2.00000
     35     -18.4004      2.00000
     36     -18.3896      2.00000
     37     -18.3896      2.00000
     38     -18.3286      2.00000
     39     -18.3286      2.00000
     40     -18.2117      2.00000
     41     -18.2007      2.00000
     42     -18.1461      2.00000
     43     -18.1461      2.00000
     44     -18.1393      2.00000
     45     -18.1393      2.00000
     46     -18.0043      2.00000
     47     -17.9030      2.00000
     48     -17.9030      2.00000
     49     -17.7326      2.00000
     50     -17.5587      2.00000
     51     -17.5022      2.00000
     52     -17.4669      2.00000
     53     -17.4669      2.00000
     54     -17.4424      2.00000
     55     -17.4274      2.00000
     56     -17.4067      2.00000
     57     -17.4067      2.00000
     58     -17.3587      2.00000
     59     -17.3502      2.00000
     60     -17.3502      2.00000
     61     -17.3108      2.00000
     62     -17.2984      2.00000
     63     -17.2984      2.00000
     64     -17.2817      2.00000
     65     -17.2811      2.00000
     66     -17.2811      2.00000
     67     -17.2536      2.00000
     68     -17.2536      2.00000
     69     -17.2466      2.00000
     70     -17.2258      2.00000
     71     -17.2122      2.00000
     72     -17.1875      2.00000
     73     -17.1875      2.00000
     74     -17.1732      2.00000
     75     -17.1732      2.00000
     76     -17.1403      2.00000
     77     -17.1338      2.00000
     78     -17.1338      2.00000
     79     -17.1323      2.00000
     80     -17.1267      2.00000
     81     -17.1267      2.00000
     82     -17.1096      2.00000
     83     -17.0885      2.00000
     84     -17.0885      2.00000
     85     -17.0818      2.00000
     86     -17.0818      2.00000
     87     -17.0590      2.00000
     88     -17.0590      2.00000
     89     -17.0452      2.00000
     90     -17.0452      2.00000
     91     -17.0265      2.00000
     92     -17.0160      2.00000
     93     -17.0053      2.00000
     94     -16.9957      2.00000
     95     -16.9957      2.00000
     96     -16.9876      2.00000
     97     -16.9478      2.00000
     98     -16.9478      2.00000
     99     -16.9424      2.00000
    100     -16.9315      2.00000
    101     -16.9291      2.00000
    102     -16.9291      2.00000
    103     -16.8883      2.00000
    104     -16.8883      2.00000
    105     -16.8881      2.00000
    106     -16.8701      2.00000
    107     -16.8701      2.00000
    108     -16.8624      2.00000
    109     -16.8482      2.00000
    110     -16.8482      2.00000
    111     -16.8329      2.00000
    112     -16.8329      2.00000
    113     -16.8215      2.00000
    114     -16.8103      2.00000
    115     -16.8103      2.00000
    116     -16.8008      2.00000
    117     -16.8008      2.00000
    118     -16.7868      2.00000
    119     -16.7772      2.00000
    120     -16.7772      2.00000
    121     -16.7281      2.00000
    122     -16.6900      2.00000
    123     -16.6900      2.00000
    124     -16.6613      2.00000
    125     -16.6117      2.00000
    126     -16.6117      2.00000
    127     -16.6031      2.00000
    128     -16.5728      2.00000
    129     -16.5728      2.00000
    130     -16.3810      2.00000
    131     -16.2828      2.00000
    132     -16.2828      2.00000
    133     -16.2675      2.00000
    134     -16.2653      2.00000
    135     -16.2653      2.00000
    136     -16.2178      2.00000
    137     -16.0844      2.00000
    138     -16.0844      2.00000
    139     -15.7425      2.00000
    140     -15.6329      2.00000
    141     -15.6329      2.00000
    142     -15.5547      2.00000
    143     -15.5469      2.00000
    144     -15.5469      2.00000
    145     -15.5290      2.00000
    146     -15.5290      2.00000
    147     -15.5036      2.00000
    148     -15.4544      2.00000
    149     -15.4391      2.00000
    150     -15.4391      2.00000
    151     -15.4191      2.00000
    152     -15.4191      2.00000
    153     -15.4065      2.00000
    154     -15.3840      2.00000
    155     -15.3840      2.00000
    156     -15.3821      2.00000
    157     -15.3399      2.00000
    158     -15.3154      2.00000
    159     -15.3154      2.00000
    160     -15.3022      2.00000
    161     -15.3022      2.00000
    162     -15.2921      2.00000
    163     -15.2838      2.00000
    164     -15.2730      2.00000
    165     -15.2730      2.00000
    166     -15.2672      2.00000
    167     -15.2672      2.00000
    168     -15.2486      2.00000
    169     -15.2183      2.00000
    170     -15.2183      2.00000
    171     -15.2019      2.00000
    172     -15.1431      2.00000
    173     -15.1431      2.00000
    174     -15.1345      2.00000
    175     -15.1079      2.00000
    176     -15.1079      2.00000
    177     -15.0793      2.00000
    178     -15.0771      2.00000
    179     -15.0663      2.00000
    180     -15.0663      2.00000
    181     -15.0507      2.00000
    182     -15.0116      2.00000
    183     -15.0039      2.00000
    184     -15.0039      2.00000
    185     -14.9704      2.00000
    186     -14.9704      2.00000
    187     -14.9533      2.00000
    188     -14.9370      2.00000
    189     -14.8746      2.00000
    190     -14.8385      2.00000
    191     -14.8385      2.00000
    192     -14.8165      2.00000
    193     -14.8165      2.00000
    194     -14.8151      2.00000
    195     -14.7900      2.00000
    196     -14.3035      2.00000
    197     -14.1675      2.00000
    198     -10.9544      2.00000
    199      -5.4816      2.00000
    200      -5.2877      2.00000
    201      -5.1732      2.00000
    202      -5.1705      2.00000
    203      -5.1705      2.00000
    204      -5.0496      2.00000
    205      -5.0496      2.00000
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    427       1.9015      2.00000
    428       1.9101      2.00000
    429       2.0236      2.00000
    430       2.8714      2.00000
    431       2.9306      2.00000
    432       2.9946      2.00000
    433       7.5566      0.00000
    434       8.0020      0.00000
    435       8.0398      0.00000
    436       8.1184      0.00000
    437       8.2652      0.00000
    438       8.3187      0.00000
    439       8.3245      0.00000
    440       8.3717      0.00000
    441       8.3900      0.00000
    442       8.4293      0.00000
    443       8.4526      0.00000
    444       8.5247      0.00000
    445       8.5370      0.00000
    446       8.5467      0.00000
    447       8.5716      0.00000
    448       8.6260      0.00000
    449       8.6417      0.00000
    450       8.6813      0.00000
    451       8.7303      0.00000
    452       8.7333      0.00000
    453       8.7633      0.00000
    454       8.7753      0.00000
    455       8.8146      0.00000
    456       8.8317      0.00000
    457       8.8535      0.00000
    458       8.8614      0.00000
    459       8.8890      0.00000
    460       8.9299      0.00000
    461       8.9477      0.00000
    462       8.9537      0.00000
    463       8.9606      0.00000
    464       8.9884      0.00000
    465       9.0161      0.00000
    466       9.0232      0.00000
    467       9.0559      0.00000
    468       9.0676      0.00000
    469       9.0887      0.00000
    470       9.1085      0.00000
    471       9.1297      0.00000
    472       9.1404      0.00000
    473       9.1574      0.00000
    474       9.1835      0.00000
    475       9.1860      0.00000
    476       9.2056      0.00000
    477       9.2207      0.00000
    478       9.2241      0.00000
    479       9.2307      0.00000
    480       9.2387      0.00000
    481       9.2540      0.00000
    482       9.2656      0.00000
    483       9.2685      0.00000
    484       9.2715      0.00000
    485       9.2934      0.00000
    486       9.3104      0.00000
    487       9.3240      0.00000
    488       9.3349      0.00000
    489       9.3441      0.00000
    490       9.3491      0.00000
    491       9.3852      0.00000
    492       9.3861      0.00000
    493       9.4059      0.00000
    494       9.4160      0.00000
    495       9.4407      0.00000
    496       9.4630      0.00000
    497       9.4746      0.00000
    498       9.4806      0.00000
    499       9.5019      0.00000
    500       9.5261      0.00000
    501       9.5397      0.00000
    502       9.5579      0.00000
    503       9.5688      0.00000
    504       9.5839      0.00000
    505       9.6019      0.00000
    506       9.6077      0.00000
    507       9.6231      0.00000
    508       9.6478      0.00000
    509       9.6811      0.00000
    510       9.6900      0.00000
    511       9.7081      0.00000
    512       9.7189      0.00000
    513       9.7283      0.00000
    514       9.7440      0.00000
    515       9.7648      0.00000
    516       9.7713      0.00000
    517       9.7789      0.00000
    518       9.8068      0.00000
    519       9.8206      0.00000
    520       9.8339      0.00000
    521       9.8559      0.00000
    522       9.8913      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.414 -15.123   0.023  -0.067  -0.043  -0.029   0.084   0.053
-15.123  18.444  -0.029   0.085   0.054   0.037  -0.107  -0.068
  0.023  -0.029  -8.617   0.026   0.020  10.378  -0.035  -0.027
 -0.067   0.085   0.026  -8.695  -0.053  -0.035  10.482   0.070
 -0.043   0.054   0.020  -0.053  -8.646  -0.027   0.070  10.417
 -0.029   0.037  10.378  -0.035  -0.027 -12.353   0.047   0.036
  0.084  -0.107  -0.035  10.482   0.070   0.047 -12.493  -0.094
  0.053  -0.068  -0.027   0.070  10.417   0.036  -0.094 -12.405
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.085   0.254   0.163  -0.037   0.111   0.071
  0.521   0.138  -0.081   0.237   0.151  -0.020   0.061   0.039
 -0.085  -0.081   2.210  -0.038  -0.042   0.263  -0.037  -0.030
  0.254   0.237  -0.038   2.378   0.111  -0.037   0.379   0.079
  0.163   0.151  -0.042   0.111   2.259  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.037  -0.030   0.036  -0.011  -0.009
  0.111   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.071   0.039  -0.030   0.079   0.304  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.28: 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  -16776.53708-16776.53116-15965.26198    -0.01169     0.00724     0.00323
  Hartree  5652.46326  5652.47158  5989.58808    -0.00662     0.00353     0.00120
  E(xc)   -4052.75561 -4052.75573 -4048.57738    -0.00014     0.00001     0.00000
  Local   -2127.65626 -2127.67440 -3202.95312     0.01552    -0.01056    -0.00453
  n-local -2180.62486 -2180.62485 -2191.75831     0.00242    -0.00000     0.00010
  augment  1163.48073  1163.48298  1162.78940    -0.00018    -0.00001    -0.00000
  Kinetic 15128.85211 15128.85208 15059.13353    -0.00064    -0.00035    -0.00015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.75598   -38.75779   -43.01805    -0.00134    -0.00014    -0.00014
  in kB     -37.89843   -37.90020   -42.06619    -0.00131    -0.00014    -0.00014
  external pressure =      -39.29 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.924E+02 0.591E+01 0.111E+03   -.110E+03 0.338E+01 -.138E+03   0.173E+02 -.930E+01 0.273E+02   -.174E-03 -.524E-03 -.419E-03
   0.953E+02 0.243E+01 0.106E+03   -.113E+03 0.717E+01 -.132E+03   0.172E+02 -.960E+01 0.261E+02   -.713E-03 -.532E-03 0.541E-03
   0.735E+02 -.902E+00 0.969E+02   -.891E+02 0.116E+02 -.126E+03   0.156E+02 -.107E+02 0.290E+02   0.321E-03 -.410E-03 -.728E-03
   -.894E+02 -.394E+01 -.100E+03   0.106E+03 -.609E+01 0.129E+03   -.169E+02 0.100E+02 -.281E+02   -.228E-03 0.231E-03 0.864E-03
   -.798E+02 -.912E+00 -.112E+03   0.965E+02 -.895E+01 0.139E+03   -.167E+02 0.986E+01 -.267E+02   0.214E-03 0.972E-04 -.169E-03
   -.846E+02 0.253E+01 -.959E+02   0.999E+02 -.136E+02 0.123E+03   -.153E+02 0.111E+02 -.274E+02   -.512E-03 0.205E-03 0.296E-03
   -.513E+02 0.771E+02 0.111E+03   0.519E+02 -.967E+02 -.138E+03   -.620E+00 0.197E+02 0.273E+02   0.542E-03 0.111E-03 -.421E-03
   -.497E+02 0.813E+02 0.106E+03   0.500E+02 -.101E+03 -.132E+03   -.298E+00 0.197E+02 0.261E+02   0.816E-03 -.353E-03 0.540E-03
   -.360E+02 0.641E+02 0.969E+02   0.346E+02 -.830E+02 -.126E+03   0.143E+01 0.188E+02 0.290E+02   0.200E-03 0.486E-03 -.728E-03
   0.481E+02 -.755E+02 -.100E+03   -.479E+02 0.951E+02 0.129E+03   -.245E+00 -.196E+02 -.281E+02   -.867E-04 -.315E-03 0.864E-03
   0.407E+02 -.686E+02 -.112E+03   -.405E+02 0.880E+02 0.139E+03   -.188E+00 -.194E+02 -.267E+02   -.194E-03 0.138E-03 -.174E-03
   0.401E+02 -.745E+02 -.959E+02   -.382E+02 0.933E+02 0.123E+03   -.194E+01 -.188E+02 -.274E+02   0.765E-04 -.547E-03 0.296E-03
   -.411E+02 -.830E+02 0.111E+03   0.578E+02 0.933E+02 -.138E+03   -.167E+02 -.104E+02 0.273E+02   -.366E-03 0.413E-03 -.419E-03
   -.455E+02 -.837E+02 0.106E+03   0.625E+02 0.939E+02 -.132E+03   -.169E+02 -.101E+02 0.261E+02   -.103E-03 0.881E-03 0.539E-03
   -.376E+02 -.632E+02 0.969E+02   0.546E+02 0.714E+02 -.126E+03   -.170E+02 -.818E+01 0.290E+02   -.519E-03 -.712E-04 -.730E-03
   0.413E+02 0.794E+02 -.100E+03   -.584E+02 -.890E+02 0.129E+03   0.171E+02 0.961E+01 -.281E+02   0.318E-03 0.818E-04 0.866E-03
   0.391E+02 0.696E+02 -.112E+03   -.560E+02 -.791E+02 0.139E+03   0.169E+02 0.954E+01 -.267E+02   -.236E-04 -.239E-03 -.176E-03
   0.445E+02 0.720E+02 -.959E+02   -.618E+02 -.797E+02 0.123E+03   0.173E+02 0.772E+01 -.274E+02   0.435E-03 0.339E-03 0.297E-03
   -.942E+02 -.365E+01 0.107E+03   0.111E+03 -.586E+01 -.133E+03   -.171E+02 0.951E+01 0.267E+02   0.249E-03 0.382E-03 0.761E-04
   -.809E+02 -.318E+00 0.981E+02   0.976E+02 -.965E+01 -.125E+03   -.167E+02 0.997E+01 0.266E+02   0.251E-03 0.230E-03 -.199E-03
   -.105E+03 -.104E+02 0.105E+03   0.124E+03 0.193E+01 -.132E+03   -.186E+02 0.843E+01 0.274E+02   0.715E-03 0.240E-03 -.828E-05
   0.902E+02 0.234E+01 -.976E+02   -.107E+03 0.792E+01 0.125E+03   0.167E+02 -.103E+02 -.274E+02   0.294E-03 -.228E-03 0.439E-03
   0.768E+02 0.125E+01 -.108E+03   -.932E+02 0.885E+01 0.136E+03   0.165E+02 -.101E+02 -.287E+02   0.482E-03 -.288E-04 0.427E-03
   0.105E+03 0.559E+01 -.110E+03   -.123E+03 0.356E+01 0.136E+03   0.179E+02 -.915E+01 -.259E+02   -.759E-03 -.262E-03 -.376E-03
   0.503E+02 -.798E+02 0.107E+03   -.506E+02 0.994E+02 -.133E+03   0.334E+00 -.196E+02 0.267E+02   -.456E-03 0.246E-04 0.766E-04
   0.407E+02 -.699E+02 0.981E+02   -.404E+02 0.894E+02 -.125E+03   -.283E+00 -.195E+02 0.266E+02   -.325E-03 0.104E-03 -.197E-03
   0.617E+02 -.862E+02 0.105E+03   -.637E+02 0.106E+03 -.132E+03   0.199E+01 -.203E+02 0.274E+02   -.565E-03 0.499E-03 -.869E-05
   -.471E+02 0.770E+02 -.976E+02   0.466E+02 -.966E+02 0.125E+03   0.531E+00 0.196E+02 -.274E+02   0.516E-04 0.369E-03 0.440E-03
   -.395E+02 0.659E+02 -.108E+03   0.389E+02 -.852E+02 0.136E+03   0.515E+00 0.193E+02 -.287E+02   -.215E-03 0.434E-03 0.427E-03
   -.574E+02 0.883E+02 -.110E+03   0.585E+02 -.108E+03 0.136E+03   -.103E+01 0.201E+02 -.259E+02   0.607E-03 -.526E-03 -.377E-03
   0.439E+02 0.834E+02 0.107E+03   -.607E+02 -.935E+02 -.133E+03   0.168E+02 0.101E+02 0.267E+02   0.206E-03 -.408E-03 0.738E-04
   0.402E+02 0.702E+02 0.981E+02   -.572E+02 -.797E+02 -.125E+03   0.170E+02 0.948E+01 0.266E+02   0.733E-04 -.335E-03 -.195E-03
   0.438E+02 0.965E+02 0.105E+03   -.604E+02 -.108E+03 -.132E+03   0.166E+02 0.119E+02 0.274E+02   -.148E-03 -.741E-03 -.941E-05
   -.431E+02 -.793E+02 -.976E+02   0.603E+02 0.886E+02 0.125E+03   -.172E+02 -.934E+01 -.274E+02   -.346E-03 -.139E-03 0.441E-03
   -.373E+02 -.671E+02 -.108E+03   0.543E+02 0.763E+02 0.136E+03   -.170E+02 -.921E+01 -.287E+02   -.267E-03 -.405E-03 0.428E-03
   -.478E+02 -.939E+02 -.110E+03   0.646E+02 0.105E+03 0.136E+03   -.169E+02 -.109E+02 -.259E+02   0.151E-03 0.789E-03 -.378E-03
   -.638E+02 -.279E+02 0.687E+01   0.894E+02 0.477E+02 -.695E+01   -.257E+02 -.197E+02 0.820E-01   -.133E-03 0.391E-04 0.419E-04
   -.633E+02 -.254E+02 0.491E+01   0.891E+02 0.447E+02 -.464E+01   -.258E+02 -.193E+02 -.273E+00   -.188E-03 -.228E-04 0.455E-03
   -.645E+02 -.223E+02 -.120E+02   0.904E+02 0.411E+02 0.113E+02   -.258E+02 -.188E+02 0.677E+00   -.198E-03 0.467E-04 -.409E-03
   0.634E+02 0.259E+02 0.525E+01   -.890E+02 -.454E+02 -.516E+01   0.256E+02 0.195E+02 -.912E-01   0.398E-04 0.947E-04 0.272E-03
   0.640E+02 0.240E+02 -.695E+01   -.902E+02 -.431E+02 0.701E+01   0.261E+02 0.191E+02 -.502E-01   0.223E-03 -.174E-03 -.134E-03
   0.642E+02 0.233E+02 0.210E+01   -.899E+02 -.424E+02 -.165E+01   0.257E+02 0.191E+02 -.446E+00   -.372E-04 0.169E-03 -.436E-04
   0.561E+02 -.413E+02 0.687E+01   -.860E+02 0.536E+02 -.695E+01   0.299E+02 -.124E+02 0.821E-01   0.329E-04 -.135E-03 0.413E-04
   0.536E+02 -.421E+02 0.491E+01   -.832E+02 0.548E+02 -.464E+01   0.296E+02 -.127E+02 -.273E+00   0.115E-03 -.154E-03 0.455E-03
   0.516E+02 -.447E+02 -.120E+02   -.808E+02 0.577E+02 0.113E+02   0.292E+02 -.129E+02 0.678E+00   0.594E-04 -.199E-03 -.407E-03
   -.541E+02 0.419E+02 0.525E+01   0.838E+02 -.543E+02 -.516E+01   -.297E+02 0.124E+02 -.912E-01   -.104E-03 -.121E-04 0.272E-03
   -.528E+02 0.434E+02 -.695E+01   0.824E+02 -.565E+02 0.701E+01   -.296E+02 0.131E+02 -.502E-01   0.367E-04 0.278E-03 -.135E-03
   -.523E+02 0.440E+02 0.210E+01   0.817E+02 -.566E+02 -.165E+01   -.294E+02 0.127E+02 -.447E+00   -.131E-03 -.114E-03 -.448E-04
   0.768E+01 0.692E+02 0.687E+01   -.345E+01 -.101E+03 -.695E+01   -.423E+01 0.321E+02 0.822E-01   0.997E-04 0.955E-04 0.415E-04
   0.969E+01 0.675E+02 0.491E+01   -.585E+01 -.995E+02 -.464E+01   -.384E+01 0.320E+02 -.273E+00   0.726E-04 0.177E-03 0.452E-03
   0.130E+02 0.670E+02 -.120E+02   -.955E+01 -.988E+02 0.113E+02   -.341E+01 0.318E+02 0.677E+00   0.139E-03 0.153E-03 -.407E-03
   -.923E+01 -.679E+02 0.525E+01   0.516E+01 0.998E+02 -.516E+01   0.407E+01 -.319E+02 -.912E-01   0.626E-04 -.826E-04 0.271E-03
   -.112E+02 -.674E+02 -.696E+01   0.772E+01 0.996E+02 0.701E+01   0.347E+01 -.322E+02 -.502E-01   -.265E-03 -.105E-03 -.135E-03
   -.120E+02 -.673E+02 0.210E+01   0.822E+01 0.991E+02 -.165E+01   0.374E+01 -.318E+02 -.446E+00   0.166E-03 -.525E-04 -.437E-04
   -.848E+02 0.109E+02 0.712E+01   0.113E+03 0.416E+01 -.747E+01   -.282E+02 -.150E+02 0.355E+00   0.321E-03 -.560E-03 -.656E-04
   -.865E+02 0.115E+02 0.745E+01   0.115E+03 0.325E+01 -.801E+01   -.285E+02 -.148E+02 0.549E+00   0.369E-03 -.478E-03 -.272E-03
   -.891E+02 0.124E+02 -.187E+02   0.118E+03 0.206E+01 0.202E+02   -.288E+02 -.145E+02 -.149E+01   0.378E-03 -.660E-03 0.317E-03
   0.852E+02 -.987E+01 0.719E+01   -.113E+03 -.514E+01 -.751E+01   0.283E+02 0.150E+02 0.317E+00   -.383E-03 0.705E-03 0.307E-03
   0.966E+02 -.233E+02 -.611E+01   -.126E+03 0.872E+01 0.606E+01   0.297E+02 0.145E+02 0.411E-01   -.209E-03 0.260E-03 -.255E-03
   0.881E+02 -.110E+02 0.904E+01   -.117E+03 -.376E+01 -.109E+02   0.286E+02 0.148E+02 0.181E+01   -.422E-03 0.898E-03 -.526E-03
   0.330E+02 -.789E+02 0.711E+01   -.601E+02 0.958E+02 -.747E+01   0.271E+02 -.169E+02 0.355E+00   0.325E-03 0.557E-03 -.653E-04
   0.332E+02 -.806E+02 0.745E+01   -.603E+02 0.980E+02 -.801E+01   0.271E+02 -.173E+02 0.549E+00   0.229E-03 0.558E-03 -.272E-03
   0.338E+02 -.834E+02 -.187E+02   -.608E+02 0.101E+03 0.202E+02   0.270E+02 -.177E+02 -.149E+01   0.383E-03 0.657E-03 0.317E-03
   -.341E+02 0.787E+02 0.719E+01   0.612E+02 -.957E+02 -.751E+01   -.271E+02 0.170E+02 0.317E+00   -.420E-03 -.683E-03 0.306E-03
   -.281E+02 0.953E+02 -.610E+01   0.556E+02 -.114E+03 0.606E+01   -.275E+02 0.185E+02 0.417E-01   -.122E-03 -.309E-03 -.254E-03
   -.345E+02 0.818E+02 0.905E+01   0.616E+02 -.991E+02 -.109E+02   -.271E+02 0.173E+02 0.181E+01   -.567E-03 -.813E-03 -.525E-03
   0.518E+02 0.680E+02 0.712E+01   -.529E+02 -.999E+02 -.747E+01   0.108E+01 0.319E+02 0.355E+00   -.646E-03 0.113E-05 -.655E-04
   0.532E+02 0.691E+02 0.745E+01   -.547E+02 -.101E+03 -.801E+01   0.147E+01 0.321E+02 0.549E+00   -.599E-03 -.795E-04 -.269E-03
   0.553E+02 0.710E+02 -.187E+02   -.572E+02 -.103E+03 0.202E+02   0.188E+01 0.322E+02 -.149E+01   -.758E-03 -.103E-05 0.318E-03
   -.512E+02 -.689E+02 0.719E+01   0.523E+02 0.101E+03 -.751E+01   -.113E+01 -.320E+02 0.317E+00   0.802E-03 -.197E-04 0.306E-03
   -.684E+02 -.720E+02 -.610E+01   0.707E+02 0.105E+03 0.606E+01   -.227E+01 -.330E+02 0.414E-01   0.329E-03 0.444E-04 -.256E-03
   -.536E+02 -.708E+02 0.904E+01   0.551E+02 0.103E+03 -.109E+02   -.148E+01 -.321E+02 0.181E+01   0.987E-03 -.837E-04 -.526E-03
   -.143E-03 -.356E-03 0.318E+02   0.209E-03 0.389E-03 -.646E+02   -.646E-04 -.348E-04 0.327E+02   -.327E-06 0.328E-07 -.937E-04
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 -----------------------------------------------------------------------------------------------
   0.295E-03 0.475E-03 -.744E+02   0.191E-13 0.217E-12 -.455E-12   -.341E-03 -.553E-03 0.744E+02   0.220E-04 0.787E-05 0.535E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84370      0.68260      0.42667         0.003083     -0.004309      0.001917
      2.84318      0.68747      7.33383        -0.002593     -0.005890      0.004650
      2.93836      0.73868     14.21880         0.010357     -0.000595     -0.003724
      1.89738      7.56381      6.38352        -0.007286     -0.000203      0.000775
      1.83156      7.57745     13.29248        -0.003223     -0.000056      0.000096
      1.82731      7.52660     20.22794        -0.011846     -0.000952      0.003205
      7.53915      2.12142      0.42667         0.002208      0.004874      0.001970
      7.53521      2.11853      7.33383         0.006420      0.000711      0.004667
      7.44324      2.17536     14.21881        -0.004650      0.009250     -0.003760
     -2.72305      6.13368      6.38352         0.003763     -0.006246      0.000780
     -2.70193      6.06984     13.29249         0.001603     -0.002743      0.000132
     -2.65579      6.09160     20.22794         0.006719     -0.009777      0.003200
      3.94538      5.46839      0.42666        -0.005319     -0.000533      0.001976
      3.94985      5.46642      7.33383        -0.003815      0.005195      0.004662
      3.94661      5.35836     14.21880        -0.005686     -0.008680     -0.003760
      0.82569      2.84733      6.38351         0.003489      0.006418      0.000787
      0.87039      2.89754     13.29249         0.001573      0.002775      0.000139
      0.82849      2.92664     20.22795         0.005100      0.010712      0.003199
      1.93003      7.58362      3.87978        -0.002742      0.001826      0.002518
      1.83032      7.57357     10.77593        -0.001701      0.001422      0.001223
      1.98571      7.62204     17.73158         0.002154      0.002242      0.005842
      2.88538      0.71371      2.92982         0.006590      0.000527      0.000282
      2.89852      0.71692      9.83662         0.011321      0.003069      0.002975
      2.80718      0.66892     16.71684        -0.002222     -0.003564     -0.006988
     -2.75653      6.15205      3.87978        -0.000226     -0.003287      0.002525
     -2.69798      6.07073     10.77594        -0.000398     -0.002190      0.001216
     -2.81768      6.18108     17.73159        -0.003019      0.000735      0.005842
      7.49138      2.14195      2.92982        -0.003730      0.005490      0.000258
      7.48203      2.15173      9.83662        -0.008303      0.008265      0.002959
      7.56924      2.09662     16.71685         0.004279     -0.000119     -0.006977
      0.82652      2.80916      3.87977         0.003001      0.001489      0.002596
      0.86767      2.90051     10.77594         0.002082      0.000764      0.001214
      0.83194      2.74169     17.73159         0.000863     -0.002988      0.005837
      3.95149      5.41676      2.92981        -0.002891     -0.005985      0.000265
      3.94768      5.40376      9.83661        -0.003009     -0.011332      0.002962
      3.95178      5.50688     16.71683        -0.001996      0.003704     -0.006997
     -0.85220      4.03412      1.67710         0.000072      0.003836      0.001419
     -0.84924      4.02922      8.57342        -0.001067      0.003488      0.001916
     -0.83760      4.01949     15.48664         0.000087      0.003905     -0.000172
      5.62461      4.24279      5.12474        -0.001613     -0.001734     -0.000603
      5.66309      4.18774     12.03308         0.003774     -0.002915      0.001285
      5.61826      4.24496     18.97245        -0.003509     -0.000249      0.000057
      1.70854      5.51732      1.67710        -0.003362     -0.001852      0.001419
      1.71129      5.52233      8.57342        -0.002478     -0.002667      0.001911
      1.71388      5.53730     15.48661        -0.003415     -0.001923     -0.000168
      3.06549      2.74966      5.12474         0.002383     -0.000552     -0.000598
      3.09392      2.81055     12.03309         0.000624      0.004710      0.001279
      3.06678      2.74307     18.97246         0.002019     -0.002933      0.000063
     -0.85632      6.99338      1.67710         0.003244     -0.001882      0.001425
     -0.86205      6.99327      8.57342         0.003551     -0.000821      0.001942
     -0.87630      6.98803     15.48663         0.003327     -0.002015     -0.000175
      5.63814      1.27996      5.12474        -0.000687      0.002260     -0.000600
      5.57119      1.27415     12.03308        -0.004401     -0.001827      0.001276
      5.64317      1.28436     18.97246         0.001540      0.003175      0.000063
      5.01864      1.03627      1.65238         0.005157     -0.000539     -0.002698
      5.02582      1.03193      8.53945         0.005025     -0.000918     -0.009152
      5.03038      1.01913     15.57570         0.004974     -0.002669      0.007382
     -0.24169      7.23930      5.10544        -0.005589      0.002281     -0.001977
     -0.30898      7.22652     12.03307        -0.004922     -0.001613      0.000034
     -0.25004      7.24968     18.86386        -0.005008      0.004412     -0.007128
      6.14540      3.82813      1.65239        -0.002115      0.004758     -0.002699
      6.14558      3.83652      8.53945        -0.001749      0.004830     -0.009158
      6.15436      3.84687     15.57570        -0.000184      0.005665      0.007392
     -1.37249      4.44345      5.10544         0.000810     -0.005970     -0.001984
     -1.32778      4.39154     12.03304         0.003851     -0.003443      0.000053
     -1.37732      4.43103     18.86384        -0.001303     -0.006548     -0.007119
      3.16420      3.40801      1.65239        -0.003068     -0.004212     -0.002700
      3.15685      3.40397      8.53945        -0.003305     -0.003937     -0.009156
      3.14347      3.40641     15.57571        -0.004775     -0.003004      0.007387
      1.61419      4.86207      5.10544         0.004776      0.003708     -0.001980
      1.63675      4.92675     12.03306         0.001077      0.005077      0.000041
      1.62736      4.86410     18.86384         0.006289      0.002146     -0.007122
      0.00001      0.00000      1.88935         0.000001     -0.000001      0.004423
     -4.77607      8.27241      8.90969        -0.000001      0.000001     -0.010347
      4.77607      8.27241     15.03783         0.000003      0.000005      0.009063
      0.00001      0.00000      5.35395        -0.000002     -0.000002     -0.003472
     -4.77607      8.27240     12.02097        -0.000005     -0.000002      0.011216
      0.00000      0.00001     19.32452        -0.000004     -0.000003      0.003025
      1.19848      2.08287      1.65957        -0.001847      0.000593     -0.000385
      1.19045      2.05398      8.62777        -0.000811      0.002009     -0.000611
      1.17897      2.02469     15.44148        -0.002141     -0.001240      0.001167
      3.57692      6.19639      5.13809         0.001791     -0.000475     -0.001740
      3.63562      6.35311     12.03324         0.003675     -0.002896      0.001273
      3.59347      6.22794     18.91991         0.002756      0.000151     -0.002157
      2.37303      8.26889      1.65957         0.000401     -0.001873     -0.000395
      7.17814      0.00397      8.62777        -0.001324     -0.001701     -0.000622
      7.20923      0.00867     15.44148         0.002163     -0.001216      0.001170
     -2.37861      8.27191      5.13809        -0.000489      0.001787     -0.001734
     -2.54369      8.24439     12.03324         0.000659      0.004632      0.001275
     -2.41420      8.27048     18.91992        -0.001525      0.002301     -0.002162
     -3.57150      6.19307      1.65957         0.001429      0.001286     -0.000388
      5.95965      6.21447      8.62777         0.002150     -0.000295     -0.000614
      5.94002      6.23904     15.44148        -0.000017      0.002487      0.001170
     -1.19830      2.07651      5.13809        -0.001304     -0.001309     -0.001745
     -1.09193      1.94730     12.03324        -0.004333     -0.001728      0.001271
     -1.17927      2.04641     18.91992        -0.001240     -0.002473     -0.002154
      0.00000      5.51494      6.88558        -0.000006     -0.000003      0.001276
     -0.00002      5.51492     13.74012         0.000013      0.000015      0.000359
      0.00000      5.51493     20.64940         0.000002      0.000013      0.002001
      4.77608      2.75747      6.85759         0.000008      0.000007     -0.002800
      4.77607      2.75748     13.74679         0.000001     -0.000010     -0.001926
      4.77608      2.75747     20.66018        -0.000000      0.000010      0.000139
      4.77608      2.75747      3.41234         0.000009      0.000003     -0.001141
      4.77607      2.75747     10.33563        -0.000004      0.000004     -0.000339
      4.77607      2.75746     17.23239         0.000018      0.000003      0.000051
      0.00000      5.51494      3.38744        -0.000003     -0.000002      0.001319
     -0.00000      5.51494     10.31978        -0.000003     -0.000001      0.001405
      0.00000      5.51494     17.15077         0.000001      0.000001     -0.000392
      3.66723      0.24990      1.67141         0.005298     -0.002205     -0.000292
      3.67257      0.25169      8.57975         0.004548     -0.001572     -0.000548
      3.67307      0.24998     15.49092         0.004217     -0.002535     -0.000058
      1.11145      8.02217      5.12915        -0.004599      0.002057     -0.000751
      1.03261      8.01917     12.03410        -0.003361     -0.001753      0.001569
      1.10519      8.02428     18.94314        -0.003105      0.001819      0.001522
      7.50213      3.05096      1.67141        -0.000828      0.005494     -0.000322
      7.49791      3.05470      8.57975        -0.000889      0.004705     -0.000521
      7.49911      3.05597     15.49092         0.000152      0.004942     -0.000019
     -2.72704      5.22387      5.12915         0.000522     -0.005021     -0.000750
     -2.68503      5.15709     12.03409         0.003209     -0.002054      0.001508
     -2.72576      5.21739     18.94313        -0.000062     -0.003600      0.001512
      3.15889      4.97156      1.67141        -0.004340     -0.003476     -0.000323
      3.15776      4.96603      8.57974        -0.003640     -0.003115     -0.000519
      3.15603      4.96645     15.49092        -0.004351     -0.002342     -0.000022
      1.61561      3.29879      5.12915         0.003944      0.002943     -0.000829
      1.65241      3.36857     12.03410         0.000187      0.003789      0.001502
      1.62056      3.30313     18.94314         0.003100      0.001796      0.001511
      0.00000      0.00000      6.33308         0.000004     -0.000000     -0.007908
      4.77608      8.27240     14.03660        -0.000003      0.000006      0.000864
      0.00000      0.00001     20.30232        -0.000005      0.000000     -0.004049
     -4.77607      8.27241      2.86792        -0.000001      0.000003     -0.003075
      0.00001     -0.00000      9.90859        -0.000000     -0.000002     -0.006105
 -----------------------------------------------------------------------------------
    total drift:                               -0.000024     -0.000070      0.004810


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.13408069 eV

  energy  without entropy=     -926.13408069  energy(sigma->0) =     -926.13408069
 
 d Force = 0.4748479E-03[ 0.399E-03, 0.551E-03]  d Energy = 0.4809090E-03-0.606E-05
 d Force = 0.8428268E+00[ 0.841E+00, 0.845E+00]  d Ewald  = 0.8428338E+00-0.701E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.75598     -0.00134     -0.00014
     -0.00134    -38.75779     -0.00014
     -0.00014     -0.00014    -43.01805
  FORCES: max atom, RMS     0.012309    0.006064
  FORCE total and by dimension    0.069406    0.011846
  Stress total and by dimension   69.676001   43.018051
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.930E-04   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.0366
 eigenvalue spectrum of G is  8.8578  8.8578  1.3902  1.0406


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


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

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

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   12.01: real time   12.07


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


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

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.7602615E-04  (-0.9880557E-02)
 number of electron     864.0000108 magnetization 
 augmentation part      122.8040009 magnetization 

 Broyden mixing:
  rms(total) = 0.54329E-02    rms(broyden)= 0.53881E-02
  rms(prec ) = 0.55625E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.17938215
  -Hartree energ DENC   =    -17294.23042979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49125393
  PAW double counting   =    101806.96381103  -101802.34546599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.06332200
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13415690 eV

  energy without entropy =     -926.13415690  energy(sigma->0) =     -926.13415690


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.69: real time    0.70
    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  :  4172
 total energy-change (2. order) :-0.2223674E-03  (-0.2506792E-03)
 number of electron     864.0000108 magnetization 
 augmentation part      122.8040292 magnetization 

 Broyden mixing:
  rms(total) = 0.26722E-02    rms(broyden)= 0.26605E-02
  rms(prec ) = 0.28316E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8561
  0.8561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.17938215
  -Hartree energ DENC   =    -17294.22384554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49098508
  PAW double counting   =    101807.11271912  -101802.49482350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.06941035
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13437927 eV

  energy without entropy =     -926.13437927  energy(sigma->0) =     -926.13437927


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




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


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

 eigenvalue-minimisations  :  5213
 total energy-change (2. order) : 0.2140993E-04  (-0.8210663E-05)
 number of electron     864.0000108 magnetization 
 augmentation part      122.8040546 magnetization 

 Broyden mixing:
  rms(total) = 0.18221E-02    rms(broyden)= 0.18209E-02
  rms(prec ) = 0.19457E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6469
  1.0439  2.2500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.17938215
  -Hartree energ DENC   =    -17294.22561282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49098529
  PAW double counting   =    101807.04719056  -101802.42985471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.06706210
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13435786 eV

  energy without entropy =     -926.13435786  energy(sigma->0) =     -926.13435786


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




----------------------------------------- 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    0.79: 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  :  4243
 total energy-change (2. order) : 0.4712361E-05  (-0.8646601E-05)
 number of electron     864.0000108 magnetization 
 augmentation part      122.8041665 magnetization 

 Broyden mixing:
  rms(total) = 0.88380E-03    rms(broyden)= 0.88293E-03
  rms(prec ) = 0.94025E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2410
  2.1581  0.9712  0.5937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.17938215
  -Hartree energ DENC   =    -17294.22838529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49054282
  PAW double counting   =    101806.81470763  -101802.19868560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.06252863
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13435314 eV

  energy without entropy =     -926.13435314  energy(sigma->0) =     -926.13435314


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




----------------------------------------- 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    0.71: real time    0.71
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    1.26

 eigenvalue-minimisations  :  3612
 total energy-change (2. order) : 0.2517147E-05  (-0.4041796E-06)
 number of electron     864.0000108 magnetization 
 augmentation part      122.8041651 magnetization 

 Broyden mixing:
  rms(total) = 0.55696E-03    rms(broyden)= 0.55691E-03
  rms(prec ) = 0.59188E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3653
  2.0942  1.1951  1.1951  0.9769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.17938215
  -Hartree energ DENC   =    -17294.22965461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49062844
  PAW double counting   =    101806.86363792  -101802.24760224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.06135606
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13435063 eV

  energy without entropy =     -926.13435063  energy(sigma->0) =     -926.13435063


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




----------------------------------------- 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    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4151
 total energy-change (2. order) : 0.1685112E-06  (-0.9777554E-06)
 number of electron     864.0000108 magnetization 
 augmentation part      122.8041651 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.17938215
  -Hartree energ DENC   =    -17294.23149027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.49075549
  PAW double counting   =    101806.96668367  -101802.35058691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.05970836
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13435046 eV

  energy without entropy =     -926.13435046  energy(sigma->0) =     -926.13435046


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.7472       2 -71.5068       3 -71.3506       4 -71.6098       5 -71.2474
       6 -71.6778       7 -71.7472       8 -71.5068       9 -71.3505      10 -71.6098
      11 -71.2475      12 -71.6778      13 -71.7472      14 -71.5068      15 -71.3505
      16 -71.6098      17 -71.2475      18 -71.6778      19 -71.7072      20 -71.2516
      21 -71.6292      22 -71.7244      23 -71.3589      24 -71.4948      25 -71.7072
      26 -71.2516      27 -71.6292      28 -71.7244      29 -71.3589      30 -71.4948
      31 -71.7072      32 -71.2516      33 -71.6292      34 -71.7244      35 -71.3589
      36 -71.4948      37 -71.9639      38 -71.6736      39 -71.6871      40 -71.9054
      41 -71.4210      42 -71.9139      43 -71.9639      44 -71.6736      45 -71.6870
      46 -71.9054      47 -71.4210      48 -71.9139      49 -71.9639      50 -71.6736
      51 -71.6870      52 -71.9054      53 -71.4210      54 -71.9139      55 -71.9657
      56 -71.6531      57 -71.6494      58 -71.8923      59 -71.3534      60 -71.8837
      61 -71.9657      62 -71.6531      63 -71.6494      64 -71.8923      65 -71.3534
      66 -71.8836      67 -71.9657      68 -71.6531      69 -71.6494      70 -71.8923
      71 -71.3534      72 -71.8837      73 -71.4787      74 -70.7978      75 -70.6629
      76 -71.3893      77 -68.8113      78 -71.3041      79 -44.9040      80 -44.5619
      81 -44.5533      82 -44.8047      83 -43.9603      84 -44.8098      85 -44.9040
      86 -44.5619      87 -44.5533      88 -44.8047      89 -43.9603      90 -44.8098
      91 -44.9040      92 -44.5619      93 -44.5533      94 -44.8047      95 -43.9603
      96 -44.8098      97 -44.9951      98 -44.6380      99 -45.2052     100 -44.9111
     101 -44.7615     102 -45.0727     103 -45.1412     104 -44.7005     105 -44.9506
     106 -45.0889     107 -44.6399     108 -44.9537     109 -86.8068     110 -86.5050
     111 -86.5033     112 -86.7359     113 -86.2753     114 -86.7340     115 -86.8068
     116 -86.5050     117 -86.5033     118 -86.7359     119 -86.2753     120 -86.7340
     121 -86.8068     122 -86.5050     123 -86.5033     124 -86.7359     125 -86.2753
     126 -86.7340     127 -36.1083     128 -34.6529     129 -35.9943     130 -36.2035
     131 -34.8916
 
 
 
 E-fermi :   3.2490     XC(G=0): -10.0089     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3121      2.00000
      2     -36.2572      2.00000
      3     -36.2086      2.00000
      4     -36.1951      2.00000
      5     -36.1101      2.00000
      6     -36.0775      2.00000
      7     -36.0723      2.00000
      8     -36.0333      2.00000
      9     -36.0306      2.00000
     10     -36.0280      2.00000
     11     -36.0280      2.00000
     12     -35.9355      2.00000
     13     -35.9331      2.00000
     14     -35.9324      2.00000
     15     -35.9324      2.00000
     16     -35.9305      2.00000
     17     -35.9305      2.00000
     18     -35.8731      2.00000
     19     -35.8159      2.00000
     20     -35.7671      2.00000
     21     -35.7514      2.00000
     22     -35.6888      2.00000
     23     -35.6859      2.00000
     24     -35.6859      2.00000
     25     -35.6787      2.00000
     26     -35.6753      2.00000
     27     -35.6753      2.00000
     28     -35.1014      2.00000
     29     -35.0947      2.00000
     30     -35.0947      2.00000
     31     -18.5286      2.00000
     32     -18.4811      2.00000
     33     -18.4811      2.00000
     34     -18.4380      2.00000
     35     -18.3998      2.00000
     36     -18.3891      2.00000
     37     -18.3891      2.00000
     38     -18.3280      2.00000
     39     -18.3280      2.00000
     40     -18.2114      2.00000
     41     -18.2004      2.00000
     42     -18.1458      2.00000
     43     -18.1458      2.00000
     44     -18.1390      2.00000
     45     -18.1390      2.00000
     46     -18.0042      2.00000
     47     -17.9029      2.00000
     48     -17.9029      2.00000
     49     -17.7322      2.00000
     50     -17.5582      2.00000
     51     -17.5020      2.00000
     52     -17.4664      2.00000
     53     -17.4664      2.00000
     54     -17.4424      2.00000
     55     -17.4273      2.00000
     56     -17.4062      2.00000
     57     -17.4061      2.00000
     58     -17.3589      2.00000
     59     -17.3497      2.00000
     60     -17.3497      2.00000
     61     -17.3112      2.00000
     62     -17.2982      2.00000
     63     -17.2982      2.00000
     64     -17.2820      2.00000
     65     -17.2806      2.00000
     66     -17.2806      2.00000
     67     -17.2532      2.00000
     68     -17.2532      2.00000
     69     -17.2464      2.00000
     70     -17.2258      2.00000
     71     -17.2121      2.00000
     72     -17.1873      2.00000
     73     -17.1873      2.00000
     74     -17.1729      2.00000
     75     -17.1729      2.00000
     76     -17.1402      2.00000
     77     -17.1337      2.00000
     78     -17.1337      2.00000
     79     -17.1322      2.00000
     80     -17.1266      2.00000
     81     -17.1266      2.00000
     82     -17.1097      2.00000
     83     -17.0887      2.00000
     84     -17.0887      2.00000
     85     -17.0819      2.00000
     86     -17.0819      2.00000
     87     -17.0591      2.00000
     88     -17.0591      2.00000
     89     -17.0453      2.00000
     90     -17.0453      2.00000
     91     -17.0271      2.00000
     92     -17.0161      2.00000
     93     -17.0058      2.00000
     94     -16.9958      2.00000
     95     -16.9958      2.00000
     96     -16.9876      2.00000
     97     -16.9478      2.00000
     98     -16.9478      2.00000
     99     -16.9426      2.00000
    100     -16.9319      2.00000
    101     -16.9291      2.00000
    102     -16.9291      2.00000
    103     -16.8884      2.00000
    104     -16.8884      2.00000
    105     -16.8882      2.00000
    106     -16.8701      2.00000
    107     -16.8701      2.00000
    108     -16.8627      2.00000
    109     -16.8483      2.00000
    110     -16.8483      2.00000
    111     -16.8328      2.00000
    112     -16.8328      2.00000
    113     -16.8214      2.00000
    114     -16.8108      2.00000
    115     -16.8108      2.00000
    116     -16.8011      2.00000
    117     -16.8011      2.00000
    118     -16.7867      2.00000
    119     -16.7775      2.00000
    120     -16.7775      2.00000
    121     -16.7285      2.00000
    122     -16.6904      2.00000
    123     -16.6904      2.00000
    124     -16.6614      2.00000
    125     -16.6122      2.00000
    126     -16.6122      2.00000
    127     -16.6033      2.00000
    128     -16.5731      2.00000
    129     -16.5731      2.00000
    130     -16.3822      2.00000
    131     -16.2836      2.00000
    132     -16.2836      2.00000
    133     -16.2683      2.00000
    134     -16.2660      2.00000
    135     -16.2660      2.00000
    136     -16.2186      2.00000
    137     -16.0854      2.00000
    138     -16.0854      2.00000
    139     -15.7422      2.00000
    140     -15.6325      2.00000
    141     -15.6325      2.00000
    142     -15.5544      2.00000
    143     -15.5464      2.00000
    144     -15.5464      2.00000
    145     -15.5286      2.00000
    146     -15.5286      2.00000
    147     -15.5032      2.00000
    148     -15.4543      2.00000
    149     -15.4388      2.00000
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    368       0.7537      2.00000
    369       0.8023      2.00000
    370       0.8741      2.00000
    371       0.8938      2.00000
    372       0.9395      2.00000
    373       0.9560      2.00000
    374       0.9774      2.00000
    375       1.0076      2.00000
    376       1.0298      2.00000
    377       1.0361      2.00000
    378       1.0375      2.00000
    379       1.0614      2.00000
    380       1.0765      2.00000
    381       1.1006      2.00000
    382       1.1133      2.00000
    383       1.1317      2.00000
    384       1.1440      2.00000
    385       1.1519      2.00000
    386       1.1642      2.00000
    387       1.1976      2.00000
    388       1.2264      2.00000
    389       1.2526      2.00000
    390       1.2598      2.00000
    391       1.2791      2.00000
    392       1.2807      2.00000
    393       1.2910      2.00000
    394       1.3012      2.00000
    395       1.3161      2.00000
    396       1.3256      2.00000
    397       1.3296      2.00000
    398       1.3511      2.00000
    399       1.3614      2.00000
    400       1.3822      2.00000
    401       1.3971      2.00000
    402       1.4086      2.00000
    403       1.4159      2.00000
    404       1.4344      2.00000
    405       1.4510      2.00000
    406       1.4535      2.00000
    407       1.4638      2.00000
    408       1.4664      2.00000
    409       1.4900      2.00000
    410       1.5100      2.00000
    411       1.5180      2.00000
    412       1.5507      2.00000
    413       1.5665      2.00000
    414       1.5695      2.00000
    415       1.5894      2.00000
    416       1.6132      2.00000
    417       1.6159      2.00000
    418       1.6299      2.00000
    419       1.6497      2.00000
    420       1.7009      2.00000
    421       1.7178      2.00000
    422       1.7469      2.00000
    423       1.7527      2.00000
    424       1.8031      2.00000
    425       1.8186      2.00000
    426       1.8754      2.00000
    427       1.9015      2.00000
    428       1.9100      2.00000
    429       2.0236      2.00000
    430       2.8690      2.00000
    431       2.9282      2.00000
    432       2.9919      2.00000
    433       7.5561      0.00000
    434       8.0025      0.00000
    435       8.0401      0.00000
    436       8.1180      0.00000
    437       8.2653      0.00000
    438       8.3190      0.00000
    439       8.3247      0.00000
    440       8.3714      0.00000
    441       8.3903      0.00000
    442       8.4295      0.00000
    443       8.4527      0.00000
    444       8.5250      0.00000
    445       8.5375      0.00000
    446       8.5469      0.00000
    447       8.5719      0.00000
    448       8.6257      0.00000
    449       8.6413      0.00000
    450       8.6814      0.00000
    451       8.7304      0.00000
    452       8.7334      0.00000
    453       8.7632      0.00000
    454       8.7754      0.00000
    455       8.8147      0.00000
    456       8.8318      0.00000
    457       8.8536      0.00000
    458       8.8615      0.00000
    459       8.8889      0.00000
    460       8.9300      0.00000
    461       8.9478      0.00000
    462       8.9537      0.00000
    463       8.9607      0.00000
    464       8.9884      0.00000
    465       9.0162      0.00000
    466       9.0232      0.00000
    467       9.0555      0.00000
    468       9.0678      0.00000
    469       9.0888      0.00000
    470       9.1086      0.00000
    471       9.1298      0.00000
    472       9.1406      0.00000
    473       9.1575      0.00000
    474       9.1836      0.00000
    475       9.1861      0.00000
    476       9.2057      0.00000
    477       9.2207      0.00000
    478       9.2239      0.00000
    479       9.2308      0.00000
    480       9.2389      0.00000
    481       9.2538      0.00000
    482       9.2658      0.00000
    483       9.2687      0.00000
    484       9.2713      0.00000
    485       9.2935      0.00000
    486       9.3105      0.00000
    487       9.3241      0.00000
    488       9.3351      0.00000
    489       9.3442      0.00000
    490       9.3492      0.00000
    491       9.3853      0.00000
    492       9.3861      0.00000
    493       9.4061      0.00000
    494       9.4161      0.00000
    495       9.4405      0.00000
    496       9.4628      0.00000
    497       9.4743      0.00000
    498       9.4804      0.00000
    499       9.5017      0.00000
    500       9.5260      0.00000
    501       9.5397      0.00000
    502       9.5579      0.00000
    503       9.5688      0.00000
    504       9.5834      0.00000
    505       9.6014      0.00000
    506       9.6072      0.00000
    507       9.6227      0.00000
    508       9.6473      0.00000
    509       9.6807      0.00000
    510       9.6887      0.00000
    511       9.7075      0.00000
    512       9.7169      0.00000
    513       9.7243      0.00000
    514       9.7408      0.00000
    515       9.7624      0.00000
    516       9.7676      0.00000
    517       9.7734      0.00000
    518       9.8047      0.00000
    519       9.8165      0.00000
    520       9.8290      0.00000
    521       9.8493      0.00000
    522       9.8830      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.414 -15.123   0.023  -0.067  -0.043  -0.029   0.084   0.053
-15.123  18.444  -0.029   0.085   0.054   0.037  -0.107  -0.068
  0.023  -0.029  -8.617   0.026   0.020  10.378  -0.035  -0.027
 -0.067   0.085   0.026  -8.695  -0.053  -0.035  10.482   0.070
 -0.043   0.054   0.020  -0.053  -8.646  -0.027   0.070  10.417
 -0.029   0.037  10.378  -0.035  -0.027 -12.353   0.047   0.036
  0.084  -0.107  -0.035  10.482   0.070   0.047 -12.492  -0.095
  0.053  -0.068  -0.027   0.070  10.417   0.036  -0.095 -12.405
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.085   0.254   0.163  -0.037   0.111   0.071
  0.521   0.138  -0.080   0.237   0.152  -0.020   0.061   0.039
 -0.085  -0.080   2.210  -0.038  -0.042   0.263  -0.037  -0.030
  0.254   0.237  -0.038   2.377   0.111  -0.037   0.379   0.079
  0.163   0.152  -0.042   0.111   2.259  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.037  -0.030   0.036  -0.011  -0.009
  0.111   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.071   0.039  -0.030   0.079   0.304  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.43
    STRESS:  cpu time    1.28: real time    1.29
    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  -16776.55823-16776.55193-15965.53661    -0.00874     0.00679     0.00495
  Hartree  5652.33936  5652.34638  5989.55013    -0.00566     0.00346     0.00159
  E(xc)   -4052.75339 -4052.75352 -4048.57769    -0.00014     0.00001     0.00000
  Local   -2127.53144 -2127.54837 -3202.60607     0.01178    -0.01008    -0.00652
  n-local -2180.62717 -2180.62709 -2191.75401     0.00249     0.00007     0.00021
  augment  1163.48561  1163.48783  1162.78705    -0.00018    -0.00001     0.00000
  Kinetic 15128.84432 15128.84413 15059.10452    -0.00078    -0.00027    -0.00022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.77921   -38.78083   -43.01095    -0.00123    -0.00003     0.00003
  in kB     -37.92115   -37.92273   -42.05925    -0.00121    -0.00003     0.00003
  external pressure =      -39.30 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.925E+02 0.591E+01 0.110E+03   -.110E+03 0.338E+01 -.138E+03   0.173E+02 -.930E+01 0.273E+02   -.750E-03 -.152E-03 -.347E-03
   0.954E+02 0.244E+01 0.106E+03   -.113E+03 0.715E+01 -.132E+03   0.172E+02 -.959E+01 0.261E+02   -.734E-03 -.128E-03 0.155E-03
   0.736E+02 -.962E+00 0.969E+02   -.891E+02 0.116E+02 -.126E+03   0.156E+02 -.107E+02 0.290E+02   -.829E-03 -.183E-04 -.397E-03
   -.895E+02 -.391E+01 -.100E+03   0.106E+03 -.612E+01 0.129E+03   -.169E+02 0.100E+02 -.281E+02   0.835E-03 0.156E-03 0.533E-03
   -.798E+02 -.935E+00 -.112E+03   0.966E+02 -.893E+01 0.139E+03   -.167E+02 0.987E+01 -.267E+02   0.763E-03 0.383E-03 -.191E-03
   -.846E+02 0.257E+01 -.958E+02   0.999E+02 -.137E+02 0.123E+03   -.153E+02 0.111E+02 -.274E+02   0.736E-03 0.137E-03 -.552E-04
   -.514E+02 0.771E+02 0.110E+03   0.520E+02 -.968E+02 -.138E+03   -.624E+00 0.197E+02 0.273E+02   0.505E-03 -.574E-03 -.346E-03
   -.498E+02 0.814E+02 0.106E+03   0.501E+02 -.101E+03 -.132E+03   -.309E+00 0.197E+02 0.261E+02   0.480E-03 -.572E-03 0.154E-03
   -.359E+02 0.642E+02 0.969E+02   0.345E+02 -.830E+02 -.126E+03   0.144E+01 0.188E+02 0.290E+02   0.432E-03 -.711E-03 -.400E-03
   0.481E+02 -.755E+02 -.100E+03   -.479E+02 0.952E+02 0.129E+03   -.252E+00 -.196E+02 -.281E+02   -.552E-03 0.643E-03 0.533E-03
   0.407E+02 -.687E+02 -.112E+03   -.405E+02 0.881E+02 0.139E+03   -.190E+00 -.194E+02 -.267E+02   -.712E-03 0.470E-03 -.191E-03
   0.401E+02 -.746E+02 -.958E+02   -.381E+02 0.934E+02 0.123E+03   -.195E+01 -.188E+02 -.274E+02   -.485E-03 0.567E-03 -.537E-04
   -.411E+02 -.830E+02 0.110E+03   0.578E+02 0.934E+02 -.138E+03   -.167E+02 -.104E+02 0.273E+02   0.246E-03 0.725E-03 -.347E-03
   -.456E+02 -.838E+02 0.106E+03   0.625E+02 0.940E+02 -.132E+03   -.169E+02 -.101E+02 0.261E+02   0.256E-03 0.702E-03 0.155E-03
   -.376E+02 -.632E+02 0.969E+02   0.546E+02 0.714E+02 -.126E+03   -.170E+02 -.817E+01 0.290E+02   0.399E-03 0.729E-03 -.401E-03
   0.413E+02 0.794E+02 -.100E+03   -.585E+02 -.890E+02 0.129E+03   0.171E+02 0.960E+01 -.281E+02   -.283E-03 -.801E-03 0.535E-03
   0.391E+02 0.696E+02 -.112E+03   -.560E+02 -.792E+02 0.139E+03   0.169E+02 0.954E+01 -.267E+02   -.516E-04 -.852E-03 -.193E-03
   0.445E+02 0.720E+02 -.958E+02   -.618E+02 -.797E+02 0.123E+03   0.173E+02 0.771E+01 -.274E+02   -.251E-03 -.704E-03 -.537E-04
   -.943E+02 -.364E+01 0.107E+03   0.111E+03 -.587E+01 -.133E+03   -.171E+02 0.951E+01 0.267E+02   0.728E-03 0.151E-03 -.123E-03
   -.810E+02 -.345E+00 0.982E+02   0.977E+02 -.962E+01 -.125E+03   -.167E+02 0.997E+01 0.266E+02   0.972E-03 0.339E-03 -.380E-03
   -.105E+03 -.104E+02 0.105E+03   0.124E+03 0.193E+01 -.132E+03   -.186E+02 0.843E+01 0.274E+02   0.650E-03 0.106E-03 -.188E-03
   0.903E+02 0.233E+01 -.975E+02   -.107E+03 0.794E+01 0.125E+03   0.167E+02 -.103E+02 -.274E+02   -.795E-03 -.172E-03 0.148E-03
   0.768E+02 0.123E+01 -.108E+03   -.933E+02 0.888E+01 0.136E+03   0.164E+02 -.101E+02 -.287E+02   -.107E-02 -.126E-03 0.318E-03
   0.105E+03 0.558E+01 -.110E+03   -.123E+03 0.357E+01 0.136E+03   0.179E+02 -.915E+01 -.259E+02   -.634E-03 -.621E-04 0.287E-03
   0.503E+02 -.798E+02 0.107E+03   -.506E+02 0.994E+02 -.133E+03   0.336E+00 -.196E+02 0.267E+02   -.496E-03 0.553E-03 -.124E-03
   0.408E+02 -.700E+02 0.982E+02   -.405E+02 0.894E+02 -.125E+03   -.283E+00 -.195E+02 0.266E+02   -.778E-03 0.674E-03 -.380E-03
   0.617E+02 -.862E+02 0.105E+03   -.637E+02 0.106E+03 -.132E+03   0.200E+01 -.203E+02 0.274E+02   -.416E-03 0.509E-03 -.184E-03
   -.472E+02 0.770E+02 -.975E+02   0.466E+02 -.966E+02 0.125E+03   0.537E+00 0.196E+02 -.274E+02   0.545E-03 -.600E-03 0.146E-03
   -.395E+02 0.659E+02 -.108E+03   0.389E+02 -.852E+02 0.136E+03   0.527E+00 0.193E+02 -.287E+02   0.647E-03 -.862E-03 0.316E-03
   -.574E+02 0.883E+02 -.110E+03   0.585E+02 -.108E+03 0.136E+03   -.104E+01 0.201E+02 -.259E+02   0.370E-03 -.521E-03 0.286E-03
   0.440E+02 0.835E+02 0.107E+03   -.608E+02 -.935E+02 -.133E+03   0.168E+02 0.101E+02 0.267E+02   -.236E-03 -.707E-03 -.124E-03
   0.402E+02 0.703E+02 0.982E+02   -.572E+02 -.798E+02 -.125E+03   0.170E+02 0.948E+01 0.266E+02   -.193E-03 -.101E-02 -.379E-03
   0.438E+02 0.965E+02 0.105E+03   -.604E+02 -.108E+03 -.132E+03   0.166E+02 0.119E+02 0.274E+02   -.233E-03 -.616E-03 -.185E-03
   -.431E+02 -.793E+02 -.975E+02   0.604E+02 0.887E+02 0.125E+03   -.172E+02 -.934E+01 -.274E+02   0.252E-03 0.775E-03 0.148E-03
   -.374E+02 -.672E+02 -.108E+03   0.543E+02 0.763E+02 0.136E+03   -.170E+02 -.919E+01 -.287E+02   0.423E-03 0.990E-03 0.316E-03
   -.478E+02 -.939E+02 -.110E+03   0.646E+02 0.105E+03 0.136E+03   -.169E+02 -.109E+02 -.259E+02   0.263E-03 0.583E-03 0.285E-03
   -.638E+02 -.279E+02 0.686E+01   0.894E+02 0.476E+02 -.694E+01   -.257E+02 -.197E+02 0.784E-01   -.142E-03 -.481E-03 -.172E-03
   -.633E+02 -.253E+02 0.489E+01   0.891E+02 0.446E+02 -.461E+01   -.258E+02 -.193E+02 -.279E+00   -.135E-03 -.574E-03 0.149E-03
   -.645E+02 -.222E+02 -.120E+02   0.904E+02 0.411E+02 0.113E+02   -.258E+02 -.188E+02 0.681E+00   -.242E-03 -.595E-03 0.527E-04
   0.634E+02 0.259E+02 0.522E+01   -.890E+02 -.453E+02 -.513E+01   0.256E+02 0.195E+02 -.886E-01   0.160E-03 0.508E-03 0.206E-03
   0.640E+02 0.240E+02 -.692E+01   -.901E+02 -.431E+02 0.697E+01   0.261E+02 0.191E+02 -.493E-01   -.173E-03 0.276E-03 -.228E-03
   0.643E+02 0.232E+02 0.211E+01   -.899E+02 -.424E+02 -.167E+01   0.257E+02 0.191E+02 -.447E+00   0.193E-03 0.472E-03 -.451E-04
   0.560E+02 -.413E+02 0.686E+01   -.859E+02 0.537E+02 -.694E+01   0.299E+02 -.124E+02 0.785E-01   0.488E-03 0.119E-03 -.172E-03
   0.535E+02 -.422E+02 0.489E+01   -.832E+02 0.548E+02 -.461E+01   0.296E+02 -.127E+02 -.279E+00   0.565E-03 0.168E-03 0.147E-03
   0.515E+02 -.448E+02 -.120E+02   -.808E+02 0.577E+02 0.113E+02   0.292E+02 -.129E+02 0.681E+00   0.636E-03 0.894E-04 0.538E-04
   -.541E+02 0.420E+02 0.522E+01   0.838E+02 -.544E+02 -.513E+01   -.297E+02 0.124E+02 -.886E-01   -.520E-03 -.116E-03 0.207E-03
   -.528E+02 0.434E+02 -.692E+01   0.824E+02 -.565E+02 0.697E+01   -.296E+02 0.131E+02 -.494E-01   -.155E-03 -.289E-03 -.230E-03
   -.523E+02 0.440E+02 0.211E+01   0.816E+02 -.567E+02 -.166E+01   -.294E+02 0.127E+02 -.447E+00   -.503E-03 -.704E-04 -.466E-04
   0.774E+01 0.692E+02 0.686E+01   -.350E+01 -.101E+03 -.694E+01   -.423E+01 0.321E+02 0.786E-01   -.347E-03 0.362E-03 -.172E-03
   0.975E+01 0.675E+02 0.489E+01   -.591E+01 -.994E+02 -.461E+01   -.384E+01 0.320E+02 -.279E+00   -.428E-03 0.406E-03 0.148E-03
   0.130E+02 0.670E+02 -.120E+02   -.959E+01 -.988E+02 0.113E+02   -.341E+01 0.318E+02 0.681E+00   -.393E-03 0.505E-03 0.540E-04
   -.929E+01 -.678E+02 0.522E+01   0.522E+01 0.997E+02 -.513E+01   0.407E+01 -.319E+02 -.885E-01   0.362E-03 -.393E-03 0.207E-03
   -.112E+02 -.674E+02 -.692E+01   0.775E+01 0.996E+02 0.697E+01   0.348E+01 -.322E+02 -.493E-01   0.326E-03 0.125E-04 -.229E-03
   -.120E+02 -.673E+02 0.211E+01   0.827E+01 0.991E+02 -.166E+01   0.374E+01 -.318E+02 -.447E+00   0.313E-03 -.402E-03 -.463E-04
   -.848E+02 0.108E+02 0.713E+01   0.113E+03 0.421E+01 -.749E+01   -.282E+02 -.150E+02 0.354E+00   -.123E-03 -.280E-03 -.114E-03
   -.864E+02 0.115E+02 0.746E+01   0.115E+03 0.332E+01 -.803E+01   -.285E+02 -.148E+02 0.559E+00   -.105E-03 -.291E-03 0.339E-03
   -.891E+02 0.123E+02 -.187E+02   0.118E+03 0.213E+01 0.202E+02   -.288E+02 -.145E+02 -.150E+01   -.774E-04 -.155E-03 -.113E-03
   0.852E+02 -.980E+01 0.717E+01   -.113E+03 -.521E+01 -.749E+01   0.283E+02 0.150E+02 0.316E+00   0.912E-04 0.234E-03 0.205E-03
   0.966E+02 -.233E+02 -.607E+01   -.126E+03 0.873E+01 0.603E+01   0.297E+02 0.145E+02 0.430E-01   0.177E-03 0.494E-03 -.245E-03
   0.881E+02 -.109E+02 0.906E+01   -.117E+03 -.385E+01 -.109E+02   0.286E+02 0.148E+02 0.182E+01   0.187E-04 0.119E-03 0.829E-04
   0.330E+02 -.788E+02 0.713E+01   -.601E+02 0.957E+02 -.749E+01   0.271E+02 -.169E+02 0.354E+00   0.304E-03 0.332E-04 -.113E-03
   0.333E+02 -.806E+02 0.746E+01   -.604E+02 0.979E+02 -.803E+01   0.271E+02 -.173E+02 0.559E+00   0.305E-03 0.523E-04 0.338E-03
   0.339E+02 -.833E+02 -.187E+02   -.608E+02 0.101E+03 0.202E+02   0.270E+02 -.177E+02 -.150E+01   0.174E-03 0.799E-05 -.110E-03
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 -----------------------------------------------------------------------------------------------
   0.103E-03 0.116E-03 -.744E+02   -.275E-12 0.287E-12 0.284E-13   -.114E-03 -.739E-04 0.744E+02   0.728E-05 -.160E-04 -.901E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84390      0.68231      0.42666         0.001823     -0.003455      0.001958
      2.84302      0.68711      7.33400        -0.003220     -0.005222      0.003930
      2.93904      0.73856     14.21856         0.009056      0.000591     -0.003209
      1.89685      7.56382      6.38363        -0.005456     -0.000439     -0.000139
      1.83134      7.57740     13.29253        -0.002060      0.000101      0.001073
      1.82656      7.52658     20.22821        -0.009821     -0.001956      0.003624
      7.53930      2.12173      0.42665         0.002094      0.003263      0.001910
      7.53560      2.11857      7.33400         0.006160     -0.000172      0.003943
      7.44301      2.17601     14.21856        -0.004974      0.007536     -0.003211
     -2.72280      6.13322      6.38363         0.003101     -0.004505     -0.000132
     -2.70178      6.06968     13.29254         0.000934     -0.001813      0.001099
     -2.65541      6.09096     20.22822         0.006576     -0.007530      0.003612
      3.94503      5.46836      0.42665        -0.003869      0.000174      0.001906
      3.94963      5.46674      7.33400        -0.002928      0.005411      0.003950
      3.94617      5.35783     14.21855        -0.004024     -0.008154     -0.003205
      0.82596      2.84778      6.38363         0.002349      0.004947     -0.000127
      0.87046      2.89774     13.29254         0.001103      0.001731      0.001102
      0.82885      2.92729     20.22822         0.003217      0.009465      0.003611
      1.92986      7.58377      3.87981        -0.001597      0.000902      0.001980
      1.83015      7.57362     10.77598        -0.000455      0.001518      0.001102
      1.98586      7.62214     17.73188         0.002736      0.002442      0.005382
      2.88589      0.71370      2.92990         0.004832      0.000882     -0.000483
      2.89931      0.71705      9.83683         0.009093      0.003614      0.002349
      2.80700      0.66874     16.71651        -0.002777     -0.003575     -0.005331
     -2.75657      6.15183      3.87981         0.000005     -0.001834      0.001989
     -2.69794      6.07057     10.77599        -0.001105     -0.001156      0.001073
     -2.81784      6.18115     17.73189        -0.003493      0.001143      0.005377
      7.49114      2.14239      2.92990        -0.003168      0.003719     -0.000440
      7.48152      2.15235      9.83683        -0.007699      0.006072      0.002371
      7.56948      2.09656     16.71651         0.004514     -0.000599     -0.005343
      0.82673      2.80923      3.87981         0.001551      0.000913      0.001948
      0.86779      2.90063     10.77599         0.001538     -0.000369      0.001067
      0.83196      2.74152     17.73189         0.000746     -0.003592      0.005379
      3.95123      5.41632      2.92990        -0.001637     -0.004615     -0.000440
      3.94740      5.40301      9.83683        -0.001411     -0.009711      0.002374
      3.95172      5.50712     16.71650        -0.001717      0.004205     -0.005314
     -0.85223      4.03434      1.67719         0.000066      0.003559      0.001294
     -0.84931      4.02945      8.57355        -0.000633      0.003286      0.001698
     -0.83764      4.01976     15.48657         0.000593      0.003087      0.000539
      5.62455      4.24267      5.12465        -0.001751     -0.001451      0.000076
      5.66333      4.18752     12.03317         0.003406     -0.002218      0.001005
      5.61810      4.24492     18.97251        -0.003342      0.000594     -0.000394
      1.70835      5.51718      1.67719        -0.003116     -0.001718      0.001292
      1.71113      5.52215      8.57355        -0.002537     -0.002185      0.001692
      1.71366      5.53713     15.48655        -0.002976     -0.001071      0.000542
      3.06563      2.74967      5.12465         0.002078     -0.000776      0.000080
      3.09399      2.81086     12.03318         0.000221      0.004037      0.001000
      3.06689      2.74295     18.97252         0.001137     -0.003177     -0.000390
     -0.85611      6.99329      1.67719         0.003052     -0.001940      0.001303
     -0.86181      6.99322      8.57355         0.003173     -0.001097      0.001722
     -0.87605      6.98793     15.48656         0.002367     -0.002027      0.000530
      5.63806      1.28008      5.12465        -0.000363      0.002237      0.000085
      5.57089      1.27405     12.03317        -0.003615     -0.001846      0.001011
      5.64322      1.28453     18.97251         0.002191      0.002578     -0.000388
      5.01897      1.03615      1.65228         0.003822      0.000039     -0.003311
      5.02614      1.03181      8.53891         0.003109     -0.000449     -0.008627
      5.03072      1.01887     15.57616         0.002982     -0.001699      0.006659
     -0.24204      7.23954      5.10535        -0.003973      0.001422     -0.002343
     -0.30925      7.22647     12.03307        -0.002984     -0.001593      0.000130
     -0.25038      7.25006     18.86345        -0.003292      0.002980     -0.006738
      6.14535      3.82847      1.65229        -0.001938      0.003282     -0.003313
      6.14552      3.83686      8.53891        -0.001172      0.002915     -0.008627
      6.15441      3.84729     15.57616         0.000007      0.003405      0.006630
     -1.37252      4.44302      5.10535         0.000757     -0.004153     -0.002348
     -1.32761      4.39134     12.03304         0.002884     -0.001787      0.000142
     -1.37748      4.43054     18.86343        -0.000947     -0.004333     -0.006727
      3.16393      3.40779      1.65228        -0.001876     -0.003321     -0.003314
      3.15658      3.40374      8.53891        -0.001937     -0.002475     -0.008625
      3.14308      3.40624     15.57617        -0.002923     -0.001695      0.006621
      1.61457      4.86227      5.10535         0.003211      0.002723     -0.002349
      1.63684      4.92701     12.03306         0.000121      0.003380      0.000133
      1.62786      4.86420     18.86344         0.004195      0.001380     -0.006731
      0.00001      0.00000      1.88946        -0.000003     -0.000003     -0.001646
     -4.77607      8.27241      8.90914        -0.000000      0.000000     -0.004874
      4.77607      8.27241     15.03825         0.000002      0.000006      0.001851
      0.00001      0.00000      5.35364        -0.000003      0.000001     -0.006475
     -4.77607      8.27240     12.02166        -0.000006      0.000002      0.010654
      0.00000      0.00001     19.32453        -0.000008     -0.000006     -0.001978
      1.19829      2.08287      1.65955        -0.000184      0.000734     -0.000073
      1.19029      2.05401      8.62779         0.001030      0.002862     -0.001516
      1.17875      2.02451     15.44149        -0.000238      0.000420      0.002021
      3.57712      6.19642      5.13802         0.000222     -0.000887     -0.001717
      3.63603      6.35310     12.03331         0.000356     -0.005078      0.001162
      3.59370      6.22800     18.91980         0.001465     -0.000825     -0.002435
      2.37312      8.26871      1.65955        -0.000545     -0.000531     -0.000071
      7.17819      0.00382      8.62779        -0.002983     -0.000541     -0.001518
      7.20949      0.00856     15.44148        -0.000228     -0.000401      0.002020
     -2.37873      8.27207      5.13803         0.000653      0.000639     -0.001716
     -2.54389      8.24476     12.03331         0.004211      0.002842      0.001160
     -2.41437      8.27064     18.91981        -0.000035      0.001678     -0.002438
     -3.57140      6.19324      1.65955         0.000732     -0.000209     -0.000068
      5.95976      6.21458      8.62779         0.001972     -0.002315     -0.001518
      5.93998      6.23932     15.44148         0.000471      0.000005      0.002018
     -1.19838      2.07633      5.13802        -0.000880      0.000247     -0.001714
     -1.09215      1.94695     12.03331        -0.004563      0.002237      0.001157
     -1.17933      2.04618     18.91980        -0.001438     -0.000869     -0.002434
      0.00000      5.51494      6.88576        -0.000003     -0.000002     -0.000488
     -0.00002      5.51493     13.74014         0.000010      0.000013      0.000200
      0.00000      5.51493     20.64959         0.000002      0.000006      0.000206
      4.77608      2.75747      6.85749        -0.000002      0.000010     -0.003163
      4.77607      2.75748     13.74648         0.000004     -0.000005      0.001230
      4.77608      2.75747     20.66016        -0.000012     -0.000000      0.000484
      4.77608      2.75747      3.41235        -0.000007     -0.000002     -0.002245
      4.77607      2.75747     10.33576        -0.000003      0.000002     -0.002669
      4.77607      2.75746     17.23232         0.000011      0.000001      0.000967
      0.00000      5.51494      3.38751         0.000002      0.000001      0.001704
     -0.00000      5.51494     10.31986        -0.000002      0.000002      0.001422
      0.00000      5.51494     17.15068        -0.000006      0.000005      0.000621
      3.66753      0.24981      1.67138         0.004847     -0.001571      0.001192
      3.67287      0.25162      8.57968         0.004119     -0.000618      0.001340
      3.67335      0.24985     15.49093         0.004437     -0.001704     -0.002056
      1.11118      8.02226      5.12910        -0.004374      0.001466      0.001282
      1.03236      8.01906     12.03418        -0.003758     -0.001022      0.000125
      1.10498      8.02439     18.94320        -0.003984      0.001926      0.000291
      7.50206      3.05126      1.67138        -0.000998      0.005130      0.001202
      7.49782      3.05499      8.57968        -0.001554      0.003911      0.001340
      7.49908      3.05628     15.49094        -0.000722      0.004775     -0.002117
     -2.72699      5.22358      5.12910         0.000893     -0.004527      0.001279
     -2.68481      5.15693     12.03418         0.002744     -0.002727      0.000154
     -2.72575      5.21716     18.94320         0.000348     -0.004408      0.000295
      3.15866      4.97134      1.67138        -0.003948     -0.003434      0.001218
      3.15755      4.96581      8.57968        -0.002598     -0.003311      0.001329
      3.15578      4.96627     15.49093        -0.003680     -0.003027     -0.002090
      1.61582      3.29898      5.12910         0.003558      0.003054      0.001324
      1.65245      3.36883     12.03418         0.000985      0.003753      0.000152
      1.62076      3.30326     18.94320         0.003680      0.002470      0.000291
      0.00000      0.00000      6.33268         0.000003     -0.000001     -0.003829
      4.77608      8.27240     14.03686        -0.000002      0.000004      0.005138
      0.00000      0.00001     20.30219        -0.000003     -0.000001      0.002475
     -4.77607      8.27241      2.86788        -0.000001      0.000001      0.003302
      0.00001     -0.00000      9.90806        -0.000001     -0.000002     -0.008448
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000026      0.005050


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.13435046 eV

  energy  without entropy=     -926.13435046  energy(sigma->0) =     -926.13435046
 
 d Force = 0.2686669E-03[ 0.236E-03, 0.301E-03]  d Energy = 0.2697699E-03-0.110E-05
 d Force = 0.3165838E+00[ 0.316E+00, 0.317E+00]  d Ewald  = 0.3165822E+00 0.155E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.77921     -0.00123      0.00003
     -0.00123    -38.78083     -0.00003
      0.00003     -0.00003    -43.01095
  FORCES: max atom, RMS     0.010654    0.005209
  FORCE total and by dimension    0.059620    0.010654
  Stress total and by dimension   69.697364   43.010955
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.686E-04   g(Stress)= 0.000E+00

 retain information from N=  5 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.5347
 eigenvalue spectrum of G is 25.6497 25.6497  3.7965  1.0435  1.5340


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


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

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

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.66: real time   10.71


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


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

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.2000930E-03  (-0.3059729E-01)
 number of electron     864.0000103 magnetization 
 augmentation part      122.8042682 magnetization 

 Broyden mixing:
  rms(total) = 0.92779E-02    rms(broyden)= 0.91934E-02
  rms(prec ) = 0.94948E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.30312518
  -Hartree energ DENC   =    -17294.15283977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.48850431
  PAW double counting   =    101806.93589437  -101802.31985095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.01211138
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13415053 eV

  energy without entropy =     -926.13415053  energy(sigma->0) =     -926.13415053


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




----------------------------------------- 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    0.74: 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.29

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6687841E-03  (-0.7495020E-03)
 number of electron     864.0000103 magnetization 
 augmentation part      122.8042233 magnetization 

 Broyden mixing:
  rms(total) = 0.47100E-02    rms(broyden)= 0.46894E-02
  rms(prec ) = 0.49789E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8352
  0.8352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.30312518
  -Hartree energ DENC   =    -17294.13072672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.48737076
  PAW double counting   =    101807.59473183  -101802.97978944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.03265864
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13481932 eV

  energy without entropy =     -926.13481932  energy(sigma->0) =     -926.13481932


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




----------------------------------------- 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    0.92
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.47

 eigenvalue-minimisations  :  5167
 total energy-change (2. order) : 0.5860356E-04  (-0.2467671E-04)
 number of electron     864.0000103 magnetization 
 augmentation part      122.8042119 magnetization 

 Broyden mixing:
  rms(total) = 0.32834E-02    rms(broyden)= 0.32813E-02
  rms(prec ) = 0.34953E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6896
  1.0333  2.3459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.30312518
  -Hartree energ DENC   =    -17294.13321932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.48730486
  PAW double counting   =    101807.40958315  -101802.79557771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.02910459
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13476072 eV

  energy without entropy =     -926.13476072  energy(sigma->0) =     -926.13476072


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




----------------------------------------- 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    0.78: real time    0.78
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.32

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) : 0.1128757E-04  (-0.2966172E-04)
 number of electron     864.0000103 magnetization 
 augmentation part      122.8043783 magnetization 

 Broyden mixing:
  rms(total) = 0.17905E-02    rms(broyden)= 0.17890E-02
  rms(prec ) = 0.19066E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2422
  2.2191  0.9669  0.5406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.30312518
  -Hartree energ DENC   =    -17294.13717130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.48634156
  PAW double counting   =    101806.78401515  -101802.17200270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.02218503
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13474943 eV

  energy without entropy =     -926.13474943  energy(sigma->0) =     -926.13474943


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




----------------------------------------- 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    0.94: 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  :  5289
 total energy-change (2. order) : 0.9623676E-05  (-0.1255729E-05)
 number of electron     864.0000103 magnetization 
 augmentation part      122.8043618 magnetization 

 Broyden mixing:
  rms(total) = 0.11385E-02    rms(broyden)= 0.11385E-02
  rms(prec ) = 0.12117E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3681
  2.1731  1.1681  1.1681  0.9632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.30312518
  -Hartree energ DENC   =    -17294.13905964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.48655476
  PAW double counting   =    101806.89432358  -101802.28223335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.02057804
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13473980 eV

  energy without entropy =     -926.13473980  energy(sigma->0) =     -926.13473980


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




----------------------------------------- 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    0.79: 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  :  4098
 total energy-change (2. order) : 0.1125823E-05  (-0.3752513E-05)
 number of electron     864.0000103 magnetization 
 augmentation part      122.8042470 magnetization 

 Broyden mixing:
  rms(total) = 0.42095E-03    rms(broyden)= 0.41977E-03
  rms(prec ) = 0.45125E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2929
  2.3267  1.0240  1.0240  1.0449  1.0449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.30312518
  -Hartree energ DENC   =    -17294.14087303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.48684325
  PAW double counting   =    101807.10304705  -101802.49064507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.01936377
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13473868 eV

  energy without entropy =     -926.13473868  energy(sigma->0) =     -926.13473868


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




----------------------------------------- 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    0.60: real time    0.60
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    1.10

 eigenvalue-minimisations  :  2811
 total energy-change (2. order) : 0.7664494E-06  (-0.2473844E-06)
 number of electron     864.0000103 magnetization 
 augmentation part      122.8042470 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49518.30312518
  -Hartree energ DENC   =    -17294.13989390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.48661954
  PAW double counting   =    101807.05065028  -101802.43834164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.02002509
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.13473791 eV

  energy without entropy =     -926.13473791  energy(sigma->0) =     -926.13473791


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.7461       2 -71.5065       3 -71.3506       4 -71.6096       5 -71.2470
       6 -71.6770       7 -71.7461       8 -71.5065       9 -71.3506      10 -71.6096
      11 -71.2470      12 -71.6770      13 -71.7461      14 -71.5065      15 -71.3506
      16 -71.6096      17 -71.2470      18 -71.6770      19 -71.7067      20 -71.2519
      21 -71.6285      22 -71.7239      23 -71.3594      24 -71.4942      25 -71.7067
      26 -71.2519      27 -71.6285      28 -71.7239      29 -71.3594      30 -71.4941
      31 -71.7067      32 -71.2519      33 -71.6285      34 -71.7239      35 -71.3594
      36 -71.4941      37 -71.9632      38 -71.6735      39 -71.6865      40 -71.9055
      41 -71.4209      42 -71.9135      43 -71.9632      44 -71.6735      45 -71.6865
      46 -71.9055      47 -71.4208      48 -71.9136      49 -71.9632      50 -71.6735
      51 -71.6865      52 -71.9055      53 -71.4208      54 -71.9135      55 -71.9651
      56 -71.6534      57 -71.6493      58 -71.8922      59 -71.3534      60 -71.8832
      61 -71.9651      62 -71.6534      63 -71.6493      64 -71.8922      65 -71.3534
      66 -71.8832      67 -71.9651      68 -71.6534      69 -71.6493      70 -71.8922
      71 -71.3534      72 -71.8832      73 -71.4800      74 -70.8020      75 -70.6645
      76 -71.3913      77 -68.8127      78 -71.3060      79 -44.9043      80 -44.5634
      81 -44.5541      82 -44.8054      83 -43.9615      84 -44.8100      85 -44.9043
      86 -44.5634      87 -44.5541      88 -44.8054      89 -43.9615      90 -44.8100
      91 -44.9043      92 -44.5634      93 -44.5541      94 -44.8054      95 -43.9615
      96 -44.8100      97 -44.9954      98 -44.6361      99 -45.2053     100 -44.9097
     101 -44.7619     102 -45.0715     103 -45.1403     104 -44.7019     105 -44.9496
     106 -45.0875     107 -44.6383     108 -44.9523     109 -86.8060     110 -86.5051
     111 -86.5029     112 -86.7357     113 -86.2752     114 -86.7334     115 -86.8060
     116 -86.5051     117 -86.5029     118 -86.7357     119 -86.2753     120 -86.7334
     121 -86.8060     122 -86.5051     123 -86.5029     124 -86.7357     125 -86.2752
     126 -86.7334     127 -36.1101     128 -34.6540     129 -35.9956     130 -36.2038
     131 -34.8993
 
 
 
 E-fermi :   3.2434     XC(G=0): -10.0089     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3121      2.00000
      2     -36.2563      2.00000
      3     -36.2072      2.00000
      4     -36.1939      2.00000
      5     -36.1103      2.00000
      6     -36.0761      2.00000
      7     -36.0714      2.00000
      8     -36.0321      2.00000
      9     -36.0309      2.00000
     10     -36.0283      2.00000
     11     -36.0283      2.00000
     12     -35.9357      2.00000
     13     -35.9338      2.00000
     14     -35.9326      2.00000
     15     -35.9326      2.00000
     16     -35.9311      2.00000
     17     -35.9311      2.00000
     18     -35.8735      2.00000
     19     -35.8172      2.00000
     20     -35.7655      2.00000
     21     -35.7498      2.00000
     22     -35.6903      2.00000
     23     -35.6873      2.00000
     24     -35.6873      2.00000
     25     -35.6795      2.00000
     26     -35.6761      2.00000
     27     -35.6760      2.00000
     28     -35.1026      2.00000
     29     -35.0959      2.00000
     30     -35.0959      2.00000
     31     -18.5279      2.00000
     32     -18.4805      2.00000
     33     -18.4805      2.00000
     34     -18.4375      2.00000
     35     -18.3992      2.00000
     36     -18.3886      2.00000
     37     -18.3886      2.00000
     38     -18.3274      2.00000
     39     -18.3274      2.00000
     40     -18.2114      2.00000
     41     -18.2002      2.00000
     42     -18.1457      2.00000
     43     -18.1457      2.00000
     44     -18.1387      2.00000
     45     -18.1387      2.00000
     46     -18.0041      2.00000
     47     -17.9025      2.00000
     48     -17.9025      2.00000
     49     -17.7318      2.00000
     50     -17.5577      2.00000
     51     -17.5016      2.00000
     52     -17.4659      2.00000
     53     -17.4659      2.00000
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    270      -2.2036      2.00000
    271      -2.1667      2.00000
    272      -2.0812      2.00000
    273      -2.0236      2.00000
    274      -1.8554      2.00000
    275      -1.7617      2.00000
    276      -1.2328      2.00000
    277      -1.1971      2.00000
    278      -1.1134      2.00000
    279      -1.0928      2.00000
    280      -1.0692      2.00000
    281      -1.0216      2.00000
    282      -0.9731      2.00000
    283      -0.9668      2.00000
    284      -0.9214      2.00000
    285      -0.8871      2.00000
    286      -0.8548      2.00000
    287      -0.8313      2.00000
    288      -0.8110      2.00000
    289      -0.7971      2.00000
    290      -0.7790      2.00000
    291      -0.7634      2.00000
    292      -0.7439      2.00000
    293      -0.7203      2.00000
    294      -0.7029      2.00000
    295      -0.6910      2.00000
    296      -0.6731      2.00000
    297      -0.6720      2.00000
    298      -0.6569      2.00000
    299      -0.6353      2.00000
    300      -0.6171      2.00000
    301      -0.6151      2.00000
    302      -0.5986      2.00000
    303      -0.5753      2.00000
    304      -0.5543      2.00000
    305      -0.5341      2.00000
    306      -0.5112      2.00000
    307      -0.4949      2.00000
    308      -0.4920      2.00000
    309      -0.4713      2.00000
    310      -0.4648      2.00000
    311      -0.4381      2.00000
    312      -0.4274      2.00000
    313      -0.4248      2.00000
    314      -0.3896      2.00000
    315      -0.3820      2.00000
    316      -0.3742      2.00000
    317      -0.3553      2.00000
    318      -0.3424      2.00000
    319      -0.3159      2.00000
    320      -0.3117      2.00000
    321      -0.2933      2.00000
    322      -0.2876      2.00000
    323      -0.2690      2.00000
    324      -0.2454      2.00000
    325      -0.2170      2.00000
    326      -0.2084      2.00000
    327      -0.1835      2.00000
    328      -0.1722      2.00000
    329      -0.1451      2.00000
    330      -0.1373      2.00000
    331      -0.1169      2.00000
    332      -0.0863      2.00000
    333      -0.0743      2.00000
    334      -0.0466      2.00000
    335      -0.0339      2.00000
    336      -0.0332      2.00000
    337      -0.0262      2.00000
    338      -0.0009      2.00000
    339       0.0111      2.00000
    340       0.0256      2.00000
    341       0.0728      2.00000
    342       0.0786      2.00000
    343       0.1025      2.00000
    344       0.1168      2.00000
    345       0.1410      2.00000
    346       0.1536      2.00000
    347       0.1607      2.00000
    348       0.1718      2.00000
    349       0.1963      2.00000
    350       0.2223      2.00000
    351       0.2417      2.00000
    352       0.2823      2.00000
    353       0.3298      2.00000
    354       0.3307      2.00000
    355       0.3565      2.00000
    356       0.4028      2.00000
    357       0.4063      2.00000
    358       0.4224      2.00000
    359       0.4449      2.00000
    360       0.4780      2.00000
    361       0.5668      2.00000
    362       0.5704      2.00000
    363       0.6463      2.00000
    364       0.6573      2.00000
    365       0.6862      2.00000
    366       0.7066      2.00000
    367       0.7298      2.00000
    368       0.7534      2.00000
    369       0.8016      2.00000
    370       0.8733      2.00000
    371       0.8932      2.00000
    372       0.9396      2.00000
    373       0.9562      2.00000
    374       0.9773      2.00000
    375       1.0079      2.00000
    376       1.0296      2.00000
    377       1.0362      2.00000
    378       1.0381      2.00000
    379       1.0617      2.00000
    380       1.0766      2.00000
    381       1.1009      2.00000
    382       1.1131      2.00000
    383       1.1320      2.00000
    384       1.1445      2.00000
    385       1.1524      2.00000
    386       1.1644      2.00000
    387       1.1981      2.00000
    388       1.2267      2.00000
    389       1.2528      2.00000
    390       1.2600      2.00000
    391       1.2788      2.00000
    392       1.2809      2.00000
    393       1.2912      2.00000
    394       1.3014      2.00000
    395       1.3160      2.00000
    396       1.3256      2.00000
    397       1.3299      2.00000
    398       1.3515      2.00000
    399       1.3616      2.00000
    400       1.3825      2.00000
    401       1.3973      2.00000
    402       1.4089      2.00000
    403       1.4160      2.00000
    404       1.4346      2.00000
    405       1.4507      2.00000
    406       1.4527      2.00000
    407       1.4633      2.00000
    408       1.4668      2.00000
    409       1.4902      2.00000
    410       1.5095      2.00000
    411       1.5179      2.00000
    412       1.5512      2.00000
    413       1.5667      2.00000
    414       1.5696      2.00000
    415       1.5891      2.00000
    416       1.6132      2.00000
    417       1.6159      2.00000
    418       1.6303      2.00000
    419       1.6500      2.00000
    420       1.7013      2.00000
    421       1.7176      2.00000
    422       1.7463      2.00000
    423       1.7524      2.00000
    424       1.8023      2.00000
    425       1.8182      2.00000
    426       1.8755      2.00000
    427       1.9014      2.00000
    428       1.9096      2.00000
    429       2.0236      2.00000
    430       2.8678      2.00000
    431       2.9271      2.00000
    432       2.9905      2.00000
    433       7.5548      0.00000
    434       8.0031      0.00000
    435       8.0407      0.00000
    436       8.1175      0.00000
    437       8.2658      0.00000
    438       8.3194      0.00000
    439       8.3252      0.00000
    440       8.3712      0.00000
    441       8.3906      0.00000
    442       8.4301      0.00000
    443       8.4529      0.00000
    444       8.5254      0.00000
    445       8.5382      0.00000
    446       8.5472      0.00000
    447       8.5722      0.00000
    448       8.6254      0.00000
    449       8.6410      0.00000
    450       8.6815      0.00000
    451       8.7305      0.00000
    452       8.7336      0.00000
    453       8.7629      0.00000
    454       8.7755      0.00000
    455       8.8149      0.00000
    456       8.8318      0.00000
    457       8.8537      0.00000
    458       8.8617      0.00000
    459       8.8887      0.00000
    460       8.9301      0.00000
    461       8.9479      0.00000
    462       8.9536      0.00000
    463       8.9609      0.00000
    464       8.9885      0.00000
    465       9.0163      0.00000
    466       9.0231      0.00000
    467       9.0550      0.00000
    468       9.0678      0.00000
    469       9.0890      0.00000
    470       9.1085      0.00000
    471       9.1298      0.00000
    472       9.1409      0.00000
    473       9.1576      0.00000
    474       9.1837      0.00000
    475       9.1861      0.00000
    476       9.2058      0.00000
    477       9.2208      0.00000
    478       9.2236      0.00000
    479       9.2308      0.00000
    480       9.2393      0.00000
    481       9.2534      0.00000
    482       9.2659      0.00000
    483       9.2690      0.00000
    484       9.2710      0.00000
    485       9.2935      0.00000
    486       9.3107      0.00000
    487       9.3241      0.00000
    488       9.3352      0.00000
    489       9.3441      0.00000
    490       9.3492      0.00000
    491       9.3852      0.00000
    492       9.3861      0.00000
    493       9.4063      0.00000
    494       9.4162      0.00000
    495       9.4403      0.00000
    496       9.4625      0.00000
    497       9.4741      0.00000
    498       9.4803      0.00000
    499       9.5013      0.00000
    500       9.5259      0.00000
    501       9.5397      0.00000
    502       9.5582      0.00000
    503       9.5690      0.00000
    504       9.5829      0.00000
    505       9.6011      0.00000
    506       9.6067      0.00000
    507       9.6224      0.00000
    508       9.6473      0.00000
    509       9.6806      0.00000
    510       9.6882      0.00000
    511       9.7071      0.00000
    512       9.7158      0.00000
    513       9.7224      0.00000
    514       9.7390      0.00000
    515       9.7608      0.00000
    516       9.7663      0.00000
    517       9.7705      0.00000
    518       9.8034      0.00000
    519       9.8131      0.00000
    520       9.8256      0.00000
    521       9.8457      0.00000
    522       9.8764      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.414 -15.123   0.023  -0.067  -0.043  -0.029   0.084   0.053
-15.123  18.444  -0.029   0.085   0.054   0.037  -0.107  -0.068
  0.023  -0.029  -8.617   0.026   0.020  10.378  -0.035  -0.027
 -0.067   0.085   0.026  -8.694  -0.053  -0.035  10.482   0.070
 -0.043   0.054   0.020  -0.053  -8.646  -0.027   0.070  10.417
 -0.029   0.037  10.378  -0.035  -0.027 -12.352   0.047   0.036
  0.084  -0.107  -0.035  10.482   0.070   0.047 -12.492  -0.095
  0.053  -0.068  -0.027   0.070  10.417   0.036  -0.095 -12.405
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.085   0.254   0.163  -0.037   0.111   0.071
  0.521   0.138  -0.080   0.237   0.152  -0.020   0.061   0.039
 -0.085  -0.080   2.210  -0.038  -0.042   0.263  -0.037  -0.030
  0.254   0.237  -0.038   2.377   0.111  -0.037   0.379   0.079
  0.163   0.152  -0.042   0.111   2.259  -0.030   0.079   0.304
 -0.037  -0.020   0.263  -0.037  -0.030   0.036  -0.011  -0.009
  0.111   0.061  -0.037   0.379   0.079  -0.011   0.070   0.024
  0.071   0.039  -0.030   0.079   0.304  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.05
    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  -16776.37487-16776.37696-15966.01861    -0.00875     0.00672     0.00461
  Hartree  5652.14602  5652.14898  5989.85388    -0.00520     0.00342     0.00159
  E(xc)   -4052.74843 -4052.74856 -4048.57720    -0.00014     0.00001     0.00000
  Local   -2127.50678 -2127.51167 -3202.46078     0.01129    -0.00996    -0.00619
  n-local -2180.60863 -2180.60867 -2191.76186     0.00255    -0.00000     0.00012
  augment  1163.49185  1163.49409  1162.78947    -0.00020    -0.00001     0.00001
  Kinetic 15128.78181 15128.78197 15059.14919    -0.00068    -0.00029    -0.00016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.79730   -38.79910   -43.00418    -0.00114    -0.00011    -0.00002
  in kB     -37.93883   -37.94060   -42.05263    -0.00112    -0.00011    -0.00002
  external pressure =      -39.31 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.926E+02 0.594E+01 0.110E+03   -.110E+03 0.335E+01 -.138E+03   0.174E+02 -.929E+01 0.273E+02   -.358E-03 -.502E-03 -.271E-03
   0.956E+02 0.249E+01 0.105E+03   -.113E+03 0.708E+01 -.132E+03   0.173E+02 -.957E+01 0.261E+02   -.888E-03 -.597E-03 0.475E-03
   0.736E+02 -.106E+01 0.968E+02   -.892E+02 0.117E+02 -.126E+03   0.156E+02 -.107E+02 0.290E+02   0.333E-03 -.159E-03 -.611E-03
   -.896E+02 -.388E+01 -.100E+03   0.106E+03 -.617E+01 0.129E+03   -.169E+02 0.100E+02 -.281E+02   -.217E-04 0.182E-03 0.597E-03
   -.800E+02 -.994E+00 -.112E+03   0.967E+02 -.887E+01 0.139E+03   -.167E+02 0.986E+01 -.267E+02   0.337E-03 0.294E-03 -.873E-04
   -.847E+02 0.264E+01 -.958E+02   0.100E+03 -.137E+02 0.123E+03   -.153E+02 0.111E+02 -.274E+02   -.433E-03 0.845E-04 0.319E-03
   -.514E+02 0.772E+02 0.110E+03   0.521E+02 -.969E+02 -.138E+03   -.634E+00 0.197E+02 0.273E+02   0.616E-03 -.586E-04 -.273E-03
   -.499E+02 0.815E+02 0.105E+03   0.503E+02 -.101E+03 -.132E+03   -.334E+00 0.197E+02 0.261E+02   0.963E-03 -.470E-03 0.475E-03
   -.359E+02 0.643E+02 0.968E+02   0.344E+02 -.831E+02 -.126E+03   0.145E+01 0.188E+02 0.290E+02   -.206E-04 0.367E-03 -.614E-03
   0.482E+02 -.756E+02 -.100E+03   -.479E+02 0.953E+02 0.129E+03   -.264E+00 -.196E+02 -.281E+02   -.148E-03 -.112E-03 0.596E-03
   0.409E+02 -.688E+02 -.112E+03   -.407E+02 0.882E+02 0.139E+03   -.186E+00 -.194E+02 -.267E+02   -.427E-03 0.149E-03 -.832E-04
   0.401E+02 -.747E+02 -.958E+02   -.381E+02 0.934E+02 0.123E+03   -.197E+01 -.188E+02 -.274E+02   0.141E-03 -.417E-03 0.316E-03
   -.412E+02 -.832E+02 0.110E+03   0.579E+02 0.936E+02 -.138E+03   -.167E+02 -.104E+02 0.273E+02   -.255E-03 0.561E-03 -.272E-03
   -.456E+02 -.840E+02 0.105E+03   0.625E+02 0.942E+02 -.132E+03   -.169E+02 -.102E+02 0.261E+02   -.742E-04 0.107E-02 0.474E-03
   -.377E+02 -.632E+02 0.968E+02   0.547E+02 0.714E+02 -.126E+03   -.170E+02 -.815E+01 0.290E+02   -.306E-03 -.209E-03 -.614E-03
   0.414E+02 0.795E+02 -.100E+03   -.586E+02 -.891E+02 0.129E+03   0.171E+02 0.959E+01 -.281E+02   0.171E-03 -.724E-04 0.600E-03
   0.391E+02 0.698E+02 -.112E+03   -.560E+02 -.793E+02 0.139E+03   0.169E+02 0.954E+01 -.267E+02   0.877E-04 -.444E-03 -.853E-04
   0.446E+02 0.720E+02 -.958E+02   -.619E+02 -.797E+02 0.123E+03   0.173E+02 0.768E+01 -.274E+02   0.291E-03 0.330E-03 0.318E-03
   -.944E+02 -.365E+01 0.107E+03   0.112E+03 -.586E+01 -.133E+03   -.171E+02 0.951E+01 0.267E+02   0.449E-03 0.302E-03 0.825E-04
   -.812E+02 -.407E+00 0.982E+02   0.979E+02 -.956E+01 -.125E+03   -.167E+02 0.996E+01 0.265E+02   0.534E-03 0.428E-03 -.415E-03
   -.106E+03 -.104E+02 0.105E+03   0.124E+03 0.193E+01 -.132E+03   -.186E+02 0.843E+01 0.274E+02   0.815E-03 0.316E-03 0.444E-03
   0.904E+02 0.231E+01 -.975E+02   -.107E+03 0.796E+01 0.125E+03   0.167E+02 -.103E+02 -.274E+02   -.452E-04 -.145E-03 0.205E-03
   0.770E+02 0.121E+01 -.108E+03   -.934E+02 0.891E+01 0.136E+03   0.164E+02 -.101E+02 -.287E+02   0.291E-03 0.178E-03 0.282E-03
   0.105E+03 0.558E+01 -.110E+03   -.123E+03 0.356E+01 0.136E+03   0.179E+02 -.914E+01 -.258E+02   -.833E-03 -.358E-03 -.270E-04
   0.504E+02 -.799E+02 0.107E+03   -.507E+02 0.995E+02 -.133E+03   0.339E+00 -.196E+02 0.267E+02   -.489E-03 0.238E-03 0.834E-04
   0.410E+02 -.701E+02 0.982E+02   -.407E+02 0.896E+02 -.125E+03   -.275E+00 -.195E+02 0.265E+02   -.639E-03 0.250E-03 -.418E-03
   0.617E+02 -.862E+02 0.105E+03   -.637E+02 0.107E+03 -.132E+03   0.201E+01 -.203E+02 0.274E+02   -.680E-03 0.547E-03 0.444E-03
   -.472E+02 0.771E+02 -.975E+02   0.466E+02 -.967E+02 0.125E+03   0.548E+00 0.196E+02 -.274E+02   0.150E-03 0.359E-04 0.207E-03
   -.395E+02 0.661E+02 -.108E+03   0.390E+02 -.854E+02 0.136E+03   0.548E+00 0.193E+02 -.287E+02   -.295E-03 0.164E-03 0.283E-03
   -.575E+02 0.884E+02 -.110E+03   0.585E+02 -.108E+03 0.136E+03   -.105E+01 0.201E+02 -.258E+02   0.731E-03 -.542E-03 -.258E-04
   0.440E+02 0.836E+02 0.107E+03   -.608E+02 -.937E+02 -.133E+03   0.168E+02 0.101E+02 0.267E+02   0.376E-04 -.541E-03 0.811E-04
   0.403E+02 0.706E+02 0.982E+02   -.572E+02 -.800E+02 -.125E+03   0.170E+02 0.949E+01 0.265E+02   0.105E-03 -.680E-03 -.418E-03
   0.438E+02 0.966E+02 0.105E+03   -.604E+02 -.108E+03 -.132E+03   0.166E+02 0.119E+02 0.274E+02   -.133E-03 -.864E-03 0.442E-03
   -.432E+02 -.794E+02 -.975E+02   0.604E+02 0.888E+02 0.125E+03   -.172E+02 -.933E+01 -.274E+02   -.104E-03 0.112E-03 0.210E-03
   -.375E+02 -.673E+02 -.108E+03   0.544E+02 0.764E+02 0.136E+03   -.170E+02 -.917E+01 -.287E+02   0.577E-05 -.340E-03 0.283E-03
   -.478E+02 -.939E+02 -.110E+03   0.647E+02 0.105E+03 0.136E+03   -.169E+02 -.110E+02 -.258E+02   0.105E-03 0.899E-03 -.273E-04
   -.637E+02 -.277E+02 0.685E+01   0.894E+02 0.475E+02 -.692E+01   -.257E+02 -.197E+02 0.766E-01   -.118E-03 -.776E-04 -.103E-03
   -.633E+02 -.252E+02 0.485E+01   0.890E+02 0.445E+02 -.456E+01   -.258E+02 -.193E+02 -.283E+00   -.213E-03 -.155E-03 0.148E-03
   -.645E+02 -.221E+02 -.120E+02   0.903E+02 0.410E+02 0.113E+02   -.258E+02 -.188E+02 0.680E+00   -.213E-03 -.138E-03 0.168E-03
   0.634E+02 0.257E+02 0.518E+01   -.890E+02 -.452E+02 -.510E+01   0.256E+02 0.195E+02 -.822E-01   -.254E-04 0.253E-03 0.207E-03
   0.640E+02 0.239E+02 -.685E+01   -.901E+02 -.430E+02 0.690E+01   0.261E+02 0.191E+02 -.504E-01   0.197E-03 -.840E-04 -.177E-03
   0.643E+02 0.231E+02 0.211E+01   -.899E+02 -.423E+02 -.166E+01   0.257E+02 0.191E+02 -.445E+00   -.133E-03 0.388E-03 0.102E-04
   0.559E+02 -.413E+02 0.685E+01   -.858E+02 0.537E+02 -.693E+01   0.299E+02 -.124E+02 0.767E-01   0.126E-03 -.635E-04 -.103E-03
   0.534E+02 -.422E+02 0.485E+01   -.830E+02 0.549E+02 -.456E+01   0.296E+02 -.127E+02 -.283E+00   0.240E-03 -.109E-03 0.147E-03
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 -----------------------------------------------------------------------------------------------
   0.317E-03 0.525E-03 -.744E+02   -.846E-14 -.408E-12 -.497E-12   -.333E-03 -.492E-03 0.744E+02   -.315E-05 -.264E-04 -.181E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84422      0.68181      0.42675         0.000869     -0.002712      0.001415
      2.84266      0.68644      7.33441        -0.003305     -0.004426      0.002956
      2.94027      0.73847     14.21812         0.007873      0.001879     -0.003124
      1.89597      7.56381      6.38375        -0.003102     -0.000852      0.000853
      1.83099      7.57736     13.29265        -0.002757      0.000118      0.000739
      1.82522      7.52645     20.22870        -0.008705     -0.002198      0.002537
      7.53958      2.12226      0.42675         0.001923      0.002130      0.001448
      7.53636      2.11859      7.33441         0.005501     -0.000643      0.002976
      7.44247      2.17712     14.21812        -0.005506      0.005956     -0.003049
     -2.72235      6.13246      6.38375         0.002288     -0.002254      0.000854
     -2.70158      6.06940     13.29265         0.001233     -0.002480      0.000626
     -2.65463      6.08986     20.22871         0.006238     -0.006422      0.002546
      3.94444      5.46834      0.42675        -0.002817      0.000583      0.001467
      3.94923      5.46738      7.33441        -0.002183      0.005083      0.002966
      3.94547      5.35681     14.21811        -0.002312     -0.007755     -0.003122
      0.82639      2.84855      6.38374         0.000834      0.003123      0.000843
      0.87060      2.89806     13.29265         0.001537      0.002328      0.000621
      0.82941      2.92852     20.22871         0.002456      0.008619      0.002531
      1.92958      7.58398      3.87996        -0.001409      0.000581      0.001559
      1.82995      7.57376     10.77610        -0.000466      0.001231      0.000616
      1.98616      7.62239     17.73250         0.003250      0.002684      0.003447
      2.88670      0.71375      2.92996         0.003335      0.001078      0.000600
      2.90067      0.71740      9.83718         0.007098      0.004096      0.002505
      2.80666      0.66835     16.71585        -0.002480     -0.003772     -0.003860
     -2.75662      6.15149      3.87996         0.000184     -0.001502      0.001562
     -2.69796      6.07032     10.77611        -0.000847     -0.001044      0.000640
     -2.81821      6.18129     17.73251        -0.003956      0.001480      0.003434
      7.49069      2.14307      2.92996        -0.002596      0.002387      0.000552
      7.48055      2.15335      9.83718        -0.007076      0.004104      0.002487
      7.56999      2.09646     16.71585         0.004536     -0.000183     -0.004008
      0.82705      2.80937      3.87996         0.001211      0.000917      0.001553
      0.86801      2.90074     10.77611         0.001325     -0.000200      0.000645
      0.83202      2.74113     17.73251         0.000711     -0.004156      0.003446
      3.95086      5.41559      2.92996        -0.000764     -0.003451      0.000567
      3.94703      5.40167      9.83718        -0.000016     -0.008184      0.002485
      3.95155      5.50761     16.71584        -0.002051      0.004034     -0.003887
     -0.85225      4.03479      1.67736        -0.000715      0.003601      0.001964
     -0.84943      4.02988      8.57379        -0.000925      0.003006      0.002163
     -0.83764      4.02023     15.48654         0.000660      0.002374      0.000279
      5.62438      4.24246      5.12456        -0.001052     -0.001545      0.001059
      5.66378      4.18717     12.03332         0.001733     -0.003367      0.000136
      5.61773      4.24490     18.97255        -0.003013      0.000291     -0.000300
      1.70798      5.51694      1.67736        -0.002750     -0.002423      0.001969
      1.71081      5.52184      8.57379        -0.002123     -0.002306      0.002156
      1.71326      5.53689     15.48652        -0.002271     -0.000677      0.000289
      3.06590      2.74963      5.12457         0.001869     -0.000145      0.001063
      3.09407      2.81142     12.03333         0.002041      0.003172      0.000128
      3.06709      2.74264     18.97255         0.001251     -0.002746     -0.000297
     -0.85571      6.99309      1.67736         0.003445     -0.001102      0.001974
     -0.86138      6.99310      8.57379         0.003065     -0.000701      0.002169
     -0.87565      6.98770     15.48653         0.001686     -0.001652      0.000285
      5.63797      1.28033      5.12457        -0.000796      0.001662      0.001069
      5.57036      1.27384     12.03332        -0.003787      0.000203      0.000142
      5.64340      1.28485     18.97255         0.001755      0.002480     -0.000292
      5.01953      1.03602      1.65198         0.002027      0.000251     -0.002777
      5.02667      1.03166      8.53785         0.001575      0.000580     -0.006771
      5.03125      1.01850     15.57702         0.001725     -0.000124      0.004926
     -0.24265      7.23987      5.10511        -0.002234      0.000610     -0.001965
     -0.30971      7.22632     12.03307        -0.000483     -0.002182     -0.000246
     -0.25092      7.25063     18.86265        -0.001886      0.001370     -0.005780
      6.14518      3.82902      1.65199        -0.001236      0.001634     -0.002779
      6.14539      3.83740      8.53785        -0.001304      0.001084     -0.006767
      6.15446      3.84794     15.57702        -0.000753      0.001610      0.004926
     -1.37250      4.44233      5.10511         0.000573     -0.002230     -0.001965
     -1.32725      4.39101     12.03305         0.002103      0.000706     -0.000233
     -1.37771      4.42978     18.86263        -0.000239     -0.002308     -0.005768
      3.16354      3.40737      1.65199        -0.000800     -0.001902     -0.002777
      3.15619      3.40336      8.53785        -0.000284     -0.001676     -0.006769
      3.14249      3.40597     15.57703        -0.000976     -0.001483      0.004939
      1.61516      4.86262      5.10512         0.001644      0.001616     -0.001966
      1.63695      4.92748     12.03306        -0.001650      0.001469     -0.000240
      1.62863      4.86439     18.86263         0.002110      0.000904     -0.005768
      0.00001      0.00000      1.88949         0.000001     -0.000004      0.002709
     -4.77607      8.27241      8.90827         0.000002      0.000000     -0.004007
      4.77607      8.27241     15.03881         0.000007      0.000003      0.000475
      0.00001      0.00000      5.35295         0.000000      0.000001     -0.004057
     -4.77607      8.27240     12.02299        -0.000001      0.000002      0.009061
      0.00000      0.00001     19.32444        -0.000004     -0.000005      0.002828
      1.19806      2.08292      1.65952         0.001581      0.000407      0.000152
      1.19019      2.05421      8.62773         0.002611      0.002748     -0.002454
      1.17849      2.02434     15.44160         0.001605      0.001393      0.002729
      3.57734      6.19639      5.13785        -0.001454     -0.000617     -0.001230
      3.63650      6.35280     12.03345        -0.002259     -0.004691      0.001348
      3.59402      6.22802     18.91954         0.000080     -0.001348     -0.002413
      2.37320      8.26850      1.65952        -0.001145      0.001175      0.000150
      7.17807      0.00363      8.62773        -0.003685      0.000889     -0.002443
      7.20977      0.00843     15.44160        -0.001997      0.000717      0.002728
     -2.37881      8.27228      5.13785         0.001260     -0.000949     -0.001229
     -2.54386      8.24531     12.03345         0.005196      0.000390      0.001346
     -2.41455      8.27091     18.91954         0.001113      0.000745     -0.002422
     -3.57124      6.19340      1.65952        -0.000448     -0.001582      0.000149
      5.95998      6.21458      8.62773         0.001071     -0.003638     -0.002449
      5.93996      6.23963     15.44160         0.000391     -0.002082      0.002727
     -1.19851      2.07615      5.13785         0.000194      0.001571     -0.001226
     -1.09264      1.94670     12.03345        -0.002938      0.004306      0.001345
     -1.17947      2.04589     18.91954        -0.001206      0.000595     -0.002422
      0.00000      5.51494      6.88592        -0.000001     -0.000004     -0.001935
     -0.00002      5.51493     13.74017         0.000013      0.000017      0.000643
      0.00000      5.51493     20.64981        -0.000001      0.000008     -0.002101
      4.77608      2.75747      6.85720         0.000003      0.000002     -0.003604
      4.77607      2.75748     13.74621         0.000008     -0.000010      0.004062
      4.77608      2.75747     20.66016        -0.000002      0.000004      0.000494
      4.77608      2.75747      3.41223         0.000002     -0.000003     -0.003473
      4.77607      2.75747     10.33575         0.000003     -0.000003     -0.004047
      4.77607      2.75746     17.23229         0.000020     -0.000001      0.002161
      0.00000      5.51494      3.38768         0.000000      0.000002      0.001141
     -0.00000      5.51494     10.32002         0.000002      0.000004      0.000822
      0.00000      5.51494     17.15061        -0.000004      0.000012      0.001032
      3.66813      0.24962      1.67141         0.001986     -0.000345     -0.000630
      3.67342      0.25151      8.57968         0.000685     -0.000245      0.000087
      3.67390      0.24962     15.49083         0.001036     -0.000818     -0.000617
      1.11064      8.02245      5.12912        -0.001473     -0.000137     -0.000456
      1.03189      8.01889     12.03428         0.000497     -0.000992      0.001493
      1.10454      8.02461     18.94329        -0.000516      0.000095      0.000868
      7.50192      3.05187      1.67141        -0.000754      0.001767     -0.000612
      7.49764      3.05552      8.57969        -0.000138      0.000695      0.000084
      7.49901      3.05688     15.49084         0.000134      0.001044     -0.000585
     -2.72688      5.22303      5.12912         0.000876     -0.001207     -0.000448
     -2.68443      5.15660     12.03427         0.000617      0.000965      0.001561
     -2.72572      5.21666     18.94328         0.000152     -0.000532      0.000865
      3.15820      4.97091      1.67141        -0.001160     -0.001515     -0.000644
      3.15718      4.96538      8.57968        -0.000557     -0.000469      0.000105
      3.15530      4.96591     15.49083        -0.001209     -0.000440     -0.000607
      1.61625      3.29935      5.12912         0.000572      0.001369     -0.000426
      1.65253      3.36932     12.03428        -0.001145      0.000045      0.001556
      1.62117      3.30353     18.94329         0.000348      0.000440      0.000863
      0.00000      0.00000      6.33203         0.000002     -0.000000     -0.004609
      4.77608      8.27241     14.03742        -0.000001      0.000005      0.002730
      0.00000      0.00001     20.30216        -0.000004     -0.000003      0.000054
     -4.77607      8.27241      2.86800        -0.000002      0.000001     -0.000314
      0.00001     -0.00000      9.90704        -0.000002     -0.000002     -0.005507
 -----------------------------------------------------------------------------------
    total drift:                               -0.000020      0.000006      0.005965


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.13473791 eV

  energy  without entropy=     -926.13473791  energy(sigma->0) =     -926.13473791
 
 d Force = 0.3848096E-03[ 0.318E-03, 0.452E-03]  d Energy = 0.3874525E-03-0.264E-05
 d Force = 0.1237455E+00[ 0.122E+00, 0.126E+00]  d Ewald  = 0.1237430E+00 0.243E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.79730     -0.00114     -0.00002
     -0.00114    -38.79910     -0.00011
     -0.00002     -0.00011    -43.00418
  FORCES: max atom, RMS     0.009330    0.004208
  FORCE total and by dimension    0.048161    0.009061
  Stress total and by dimension   69.713416   43.004180
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.448E-04   g(Stress)= 0.000E+00

 retain information from N=  6 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  20.4421
 eigenvalue spectrum of G is 53.2600 53.2600  6.7262  6.7262  1.6351  1.0452


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   11.79: real time   11.85
    4ORBIT:  cpu time    0.00: real time    0.00

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

   base      :      30000. kBytes
   nonlr-proj:      24621. kBytes
   fftplans  :       2759. kBytes
   grid      :       4751. kBytes
   one-center:        171. kBytes
   wavefun   :       4844. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      125.392
                            User time (sec):      117.487
                          System time (sec):        7.904
                         Elapsed time (sec):      125.723
  
                   Maximum memory used (kb):      130828.
                   Average memory used (kb):           0.
  
                          Minor page faults:        66206
                          Major page faults:            1
                 Voluntary context switches:         3891
