 vasp.5.3.5 31Mar14 (build Feb 15 2017 00:18:04) complex                        
  
 executed on             LinuxIFC date 2017.08.12  15:09:44
 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  0.338  0.082  0.021- 109 1.55  90 2.41  79 2.47
   2  0.341  0.084  0.354- 110 1.55  88 2.36  80 2.50
   3  0.359  0.089  0.685- 111 1.55  89 2.35  81 2.53
   4  0.654  0.913  0.308- 112 1.55  86 2.38  82 2.51
   5  0.651  0.913  0.641- 113 1.55  87 2.40  83 2.49
   6  0.645  0.909  0.976- 114 1.56  85 2.34  84 2.57
   7  0.918  0.256  0.021- 115 1.55  96 2.41  85 2.47
   8  0.916  0.257  0.354- 116 1.55  94 2.36  86 2.50
   9  0.911  0.270  0.685- 117 1.55  95 2.35  87 2.53
  10  0.087  0.741  0.308- 118 1.55  92 2.38  88 2.51
  11  0.087  0.738  0.641- 119 1.55  93 2.40  89 2.49
  12  0.091  0.736  0.976- 120 1.56  91 2.34  90 2.57
  13  0.744  0.662  0.021- 121 1.55  84 2.41  91 2.47
  14  0.743  0.659  0.354- 122 1.55  82 2.36  92 2.50
  15  0.730  0.641  0.685- 123 1.55  83 2.35  93 2.53
  16  0.259  0.346  0.308- 124 1.55  80 2.38  94 2.51
  17  0.262  0.349  0.641- 125 1.55  81 2.40  95 2.49
  18  0.264  0.355  0.976- 126 1.56  79 2.34  96 2.57
  19  0.662  0.918  0.187- 112 1.55  85 2.38  82 2.48
  20  0.660  0.917  0.520- 113 1.56  86 2.34  83 2.51
  21  0.670  0.922  0.856- 114 1.55  84 2.42  87 2.45
  22  0.347  0.087  0.141- 109 1.55  88 2.36  79 2.53
  23  0.343  0.085  0.474- 110 1.55  89 2.41  80 2.49
  24  0.341  0.080  0.806- 111 1.55  90 2.34  81 2.48
  25  0.082  0.744  0.187- 118 1.55  91 2.38  88 2.48
  26  0.083  0.743  0.520- 119 1.56  92 2.34  89 2.51
  27  0.078  0.748  0.856- 120 1.55  90 2.42  93 2.45
  28  0.913  0.260  0.141- 115 1.55  94 2.36  85 2.53
  29  0.915  0.258  0.474- 116 1.55  95 2.41  86 2.49
  30  0.920  0.261  0.806- 117 1.55  96 2.34  87 2.48
  31  0.256  0.338  0.187- 124 1.55  79 2.38  94 2.48
  32  0.257  0.340  0.520- 125 1.56  80 2.34  95 2.51
  33  0.252  0.330  0.856- 126 1.55  96 2.42  81 2.45
  34  0.740  0.653  0.141- 121 1.55  82 2.36  91 2.53
  35  0.742  0.657  0.474- 122 1.55  83 2.41  92 2.49
  36  0.739  0.659  0.806- 123 1.55  84 2.34  93 2.48
  37  0.154  0.487  0.081- 115 1.55 106 2.40  99 2.47
  38  0.154  0.487  0.413- 116 1.55  97 2.42 107 2.43
  39  0.154  0.492  0.746- 117 1.55 108 2.38  98 2.41
  40  0.846  0.513  0.247- 118 1.55 100 2.43 103 2.44
  41  0.846  0.512  0.580- 119 1.55 104 2.40 101 2.46
  42  0.845  0.514  0.915- 120 1.55 102 2.39 105 2.45
  43  0.513  0.667  0.081- 121 1.55 106 2.40  99 2.47
  44  0.513  0.668  0.413- 122 1.55  97 2.42 107 2.43
  45  0.508  0.662  0.746- 123 1.55 108 2.38  98 2.41
  46  0.487  0.333  0.247- 124 1.55 100 2.43 103 2.44
  47  0.488  0.334  0.580- 125 1.55 104 2.40 101 2.46
  48  0.486  0.331  0.915- 126 1.55 102 2.39 105 2.45
  49  0.333  0.846  0.081- 109 1.55 106 2.40  99 2.47
  50  0.332  0.846  0.413- 110 1.55  97 2.42 107 2.43
  51  0.338  0.846  0.746- 111 1.55 108 2.38  98 2.41
  52  0.667  0.154  0.247- 112 1.55 100 2.43 103 2.44
  53  0.666  0.154  0.580- 113 1.55 104 2.40 101 2.46
  54  0.669  0.155  0.915- 114 1.55 102 2.39 105 2.45
  55  0.588  0.125  0.079- 109 1.56  85 2.37 102 2.46 103 2.47
  56  0.587  0.125  0.413- 110 1.56  86 2.38 100 2.44 104 2.49
  57  0.594  0.125  0.751- 111 1.56 105 2.42  87 2.48 101 2.49
  58  0.412  0.875  0.246- 112 1.56  88 2.38 106 2.45  97 2.48
  59  0.411  0.875  0.578- 113 1.56  89 2.39 107 2.42  98 2.49
  60  0.413  0.877  0.910- 114 1.56  90 2.40 108 2.45  99 2.49
  61  0.875  0.463  0.079- 115 1.56  91 2.37 102 2.46 103 2.47
  62  0.875  0.463  0.413- 116 1.56  92 2.38 100 2.44 104 2.49
  63  0.875  0.470  0.751- 117 1.56 105 2.42  93 2.48 101 2.49
  64  0.125  0.537  0.246- 118 1.56  94 2.38 106 2.45  97 2.48
  65  0.125  0.536  0.578- 119 1.56  95 2.39 107 2.42  98 2.49
  66  0.123  0.536  0.910- 120 1.56  96 2.40 108 2.45  99 2.49
  67  0.537  0.412  0.079- 121 1.56  79 2.37 102 2.46 103 2.47
  68  0.537  0.413  0.413- 122 1.56  80 2.38 100 2.44 104 2.49
  69  0.530  0.406  0.751- 123 1.56 105 2.42  81 2.48 101 2.49
  70  0.463  0.588  0.246- 124 1.56  82 2.38 106 2.45  97 2.48
  71  0.464  0.589  0.578- 125 1.56  83 2.39 107 2.42  98 2.49
  72  0.464  0.587  0.910- 126 1.56  84 2.40 108 2.45  99 2.49
  73  1.000  1.000  0.092- 130 0.98  91 2.41  85 2.41  79 2.41
  74  0.000  0.000  0.424- 131 0.98  92 2.41  86 2.41  80 2.41
  75  1.000  0.000  0.731-  87 2.22  93 2.22  81 2.22
  76  0.000  0.000  0.259- 127 0.98  94 2.41  88 2.41  82 2.41
  77  0.000  0.000  0.594- 128 1.02  83 2.37  95 2.37  89 2.37
  78  0.000  0.000  0.932- 129 0.98  96 2.40  90 2.40  84 2.40
  79  0.251  0.251  0.079-  18 2.34  67 2.37  31 2.38  73 2.41   1 2.47  22 2.53
  80  0.251  0.251  0.414-  32 2.34  68 2.38  16 2.38  74 2.41  23 2.49   2 2.50 110 3.07
  81  0.233  0.229  0.745-  75 2.22  17 2.40  33 2.45  69 2.48  24 2.48   3 2.53
  82  0.749  0.749  0.247-  34 2.36  14 2.36  70 2.38  76 2.41  19 2.48   4 2.51
  83  0.753  0.753  0.582-  15 2.35  77 2.37  71 2.39  35 2.41   5 2.49  20 2.51
  84  0.753  0.753  0.911-  36 2.34  78 2.40  72 2.40  13 2.41  21 2.42   6 2.57
  85  0.749  1.000  0.079-   6 2.34  55 2.37  19 2.38  73 2.41   7 2.47  28 2.53
  86  0.749  0.000  0.414-  20 2.34  56 2.38   4 2.38  74 2.41  29 2.49   8 2.50 116 3.07
  87  0.771  0.004  0.745-  75 2.22   5 2.40  21 2.45  57 2.48  30 2.48   9 2.53
  88  0.251  0.000  0.247-  22 2.36   2 2.36  58 2.38  76 2.41  25 2.48  10 2.51
  89  0.247  0.999  0.582-   3 2.35  77 2.37  59 2.39  23 2.41  11 2.49  26 2.51
  90  0.247  0.000  0.911-  24 2.34  78 2.40  60 2.40   1 2.41  27 2.42  12 2.57
  91  0.000  0.749  0.079-  12 2.34  61 2.37  25 2.38  73 2.41  13 2.47  34 2.53
  92  1.000  0.749  0.414-  26 2.34  62 2.38  10 2.38  74 2.41  35 2.49  14 2.50 122 3.07
  93  0.996  0.767  0.745-  75 2.22  11 2.40  27 2.45  63 2.48  36 2.48  15 2.53
  94  1.000  0.251  0.247-  28 2.36   8 2.36  64 2.38  76 2.41  31 2.48  16 2.51
  95  0.001  0.247  0.582-   9 2.35  77 2.37  65 2.39  29 2.41  17 2.49  32 2.51
  96  1.000  0.247  0.911-  30 2.34  78 2.40  66 2.40   7 2.41  33 2.42  18 2.57
  97  0.333  0.667  0.331-  50 2.42  44 2.42  38 2.42  58 2.48  70 2.48  64 2.48
  98  0.333  0.667  0.664-  45 2.41  51 2.41  39 2.41  59 2.49  65 2.49  71 2.49
  99  0.333  0.667  0.995-  43 2.47  37 2.47  49 2.47  66 2.49  60 2.49  72 2.49
 100  0.667  0.333  0.330-  46 2.43  52 2.43  40 2.43  56 2.44  68 2.44  62 2.44
 101  0.667  0.333  0.665-  41 2.46  53 2.46  47 2.46  63 2.49  57 2.49  69 2.49
 102  0.667  0.333  0.996-  54 2.39  48 2.39  42 2.39  55 2.46  67 2.46  61 2.46
 103  0.667  0.333  0.164-  52 2.44  46 2.44  40 2.44  67 2.47  55 2.47  61 2.47
 104  0.667  0.333  0.499-  53 2.40  47 2.40  41 2.40  56 2.49  68 2.49  62 2.49
 105  0.667  0.333  0.831-  57 2.42  69 2.42  63 2.42  54 2.45  48 2.45  42 2.45
 106  0.333  0.667  0.162-  49 2.40  43 2.40  37 2.40  58 2.45  70 2.45  64 2.45
 107  0.333  0.667  0.497-  71 2.42  59 2.42  65 2.42  44 2.43  50 2.43  38 2.43
 108  0.333  0.667  0.827-  39 2.38  45 2.38  51 2.38  60 2.45  66 2.45  72 2.45
 109  0.399  0.030  0.080-  49 1.55   1 1.55  22 1.55  55 1.56
 110  0.399  0.030  0.414-  23 1.55  50 1.55   2 1.55  56 1.56  80 3.07
 111  0.407  0.031  0.747-  51 1.55   3 1.55  24 1.55  57 1.56
 112  0.601  0.970  0.247-  52 1.55   4 1.55  19 1.55  58 1.56
 113  0.599  0.969  0.580-   5 1.55  53 1.55  20 1.56  59 1.56
 114  0.601  0.970  0.914-  21 1.55  54 1.55   6 1.56  60 1.56
 115  0.970  0.369  0.080-  37 1.55   7 1.55  28 1.55  61 1.56
 116  0.970  0.368  0.414-  29 1.55  38 1.55   8 1.55  62 1.56  86 3.07
 117  0.969  0.376  0.747-  39 1.55   9 1.55  30 1.55  63 1.56
 118  0.030  0.631  0.247-  40 1.55  10 1.55  25 1.55  64 1.56
 119  0.031  0.630  0.580-  11 1.55  41 1.55  26 1.56  65 1.56
 120  0.030  0.631  0.914-  27 1.55  42 1.55  12 1.56  66 1.56
 121  0.631  0.601  0.080-  43 1.55  13 1.55  34 1.55  67 1.56
 122  0.632  0.601  0.414-  35 1.55  44 1.55  14 1.55  68 1.56  92 3.07
 123  0.624  0.593  0.747-  45 1.55  15 1.55  36 1.55  69 1.56
 124  0.369  0.399  0.247-  46 1.55  16 1.55  31 1.55  70 1.56
 125  0.370  0.401  0.580-  17 1.55  47 1.55  32 1.56  71 1.56
 126  0.369  0.399  0.914-  33 1.55  48 1.55  18 1.56  72 1.56
 127  1.000  1.000  0.306-  76 0.98
 128  0.000  0.000  0.643-  77 1.02
 129  1.000  0.000  0.979-  78 0.98
 130  1.000  1.000  0.139-  73 0.98
 131  0.000  1.000  0.472-  74 0.98
 

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

 
 
 KPOINTS: Automatic mesh                          

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


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




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


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

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

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

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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

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



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


 quasi-Newton-method for relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           90
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.05234420  0.03022094  0.00000000       0.250
   0.00000000  0.06044188  0.00000000       0.250
   0.05234420  0.09066282  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.33776597  0.08171748  0.02084646
   0.34081328  0.08408006  0.35352633
   0.35899448  0.08858819  0.68517067
   0.65380776  0.91325566  0.30772355
   0.65060046  0.91264263  0.64064390
   0.64539436  0.90900942  0.97560710
   0.91828154  0.25604719  0.02084632
   0.91591975  0.25673267  0.35352634
   0.91141087  0.27040712  0.68517061
   0.08674446  0.74055282  0.30772352
   0.08735692  0.73795851  0.64064381
   0.09099126  0.73638461  0.97560721
   0.74395189  0.66223487  0.02084638
   0.74326745  0.65918797  0.35352642
   0.72959271  0.64100381  0.68517041
   0.25944723  0.34619127  0.30772353
   0.26204206  0.34939958  0.64064376
   0.26361551  0.35460681  0.97560719
   0.66183506  0.91782307  0.18727779
   0.66038251  0.91739930  0.52010425
   0.67044353  0.92218025  0.85550504
   0.34659392  0.08706336  0.14133041
   0.34302699  0.08488955  0.47406143
   0.34133700  0.08032429  0.80605827
   0.08217631  0.74401229  0.18727778
   0.08260052  0.74298455  0.52010423
   0.07782029  0.74826376  0.85550504
   0.91293529  0.25952840  0.14133043
   0.91511027  0.25813699  0.47406147
   0.91967481  0.26101243  0.80605831
   0.25598790  0.33816346  0.18727785
   0.25701615  0.33961731  0.52010411
   0.25173584  0.32955644  0.85550502
   0.74047038  0.65340695  0.14133028
   0.74186289  0.65697397  0.47406149
   0.73898808  0.65866424  0.80605802
   0.15428999  0.48739796  0.08109754
   0.15442027  0.48677555  0.41325218
   0.15419641  0.49188077  0.74618941
   0.84564036  0.51274618  0.24744279
   0.84584535  0.51207558  0.57995522
   0.84497270  0.51426878  0.91526715
   0.51259861  0.66688797  0.08109744
   0.51322413  0.66764468  0.41325218
   0.50811896  0.66231564  0.74618923
   0.48725419  0.33289440  0.24744278
   0.48792428  0.33376948  0.57995531
   0.48573017  0.33070249  0.91526710
   0.33311230  0.84571035  0.08109738
   0.33235606  0.84557967  0.41325221
   0.33768535  0.84580386  0.74618937
   0.66710474  0.15435925  0.24744263
   0.66622921  0.15415449  0.57995547
   0.66929440  0.15502693  0.91526714
   0.58776217  0.12518302  0.07933684
   0.58740505  0.12483291  0.41307618
   0.59445137  0.12492745  0.75050561
   0.41229289  0.87502461  0.24557483
   0.41056443  0.87496791  0.57750290
   0.41291745  0.87660501  0.90954809
   0.87481905  0.46257951  0.07933724
   0.87516728  0.46257203  0.41307619
   0.87507364  0.46952503  0.75050590
   0.12497473  0.53726834  0.24557481
   0.12503186  0.53559742  0.57750271
   0.12339380  0.53631160  0.90954790
   0.53742166  0.41223827  0.07933687
   0.53742831  0.41259563  0.41307613
   0.53047563  0.40554917  0.75050604
   0.46273126  0.58770623  0.24557485
   0.46440349  0.58943520  0.57750276
   0.46368893  0.58708169  0.90954773
   0.99999993  0.99999974  0.09174867
   0.00000006  0.00000005  0.42428442
   0.99999967  0.00000005  0.73096132
   0.00000000  0.00000009  0.25861158
   0.00000010  0.00000053  0.59406452
   0.00000038  0.00000030  0.93232048
   0.25111727  0.25145544  0.07913794
   0.25106485  0.25088408  0.41443830
   0.23256357  0.22877800  0.74517298
   0.74910983  0.74905092  0.24689331
   0.75257469  0.75347609  0.58246983
   0.75310995  0.75279231  0.91138407
   0.74854455  0.99966119  0.07913788
   0.74911591  0.00018028  0.41443831
   0.77122139  0.00378502  0.74517315
   0.25094899  0.00005928  0.24689329
   0.24652470  0.99909945  0.58246981
   0.24720839  0.00031784  0.91138427
   0.00033800  0.74888315  0.07913787
   0.99981920  0.74893547  0.41443828
   0.99621498  0.76743686  0.74517292
   0.99994092  0.25088972  0.24689330
   0.00090115  0.24742607  0.58246986
   0.99968196  0.24689025  0.91138417
   0.33333324  0.66666662  0.33077025
   0.33333326  0.66666651  0.66352723
   0.33333242  0.66666499  0.99494294
   0.66666638  0.33333281  0.33042631
   0.66666783  0.33333475  0.66505364
   0.66666627  0.33333285  0.99565097
   0.66666680  0.33333324  0.16370478
   0.66666638  0.33333278  0.49894970
   0.66666622  0.33333277  0.83075218
   0.33333350  0.66666667  0.16228424
   0.33333380  0.66666691  0.49663656
   0.33333337  0.66666643  0.82671757
   0.39906857  0.03026221  0.08048669
   0.39873009  0.03030088  0.41383210
   0.40663194  0.03062972  0.74696841
   0.60091480  0.96971317  0.24704473
   0.59901323  0.96947214  0.57990346
   0.60130823  0.96991274  0.91351794
   0.96973764  0.36880453  0.08048675
   0.96969924  0.36842905  0.41383213
   0.96937026  0.37600240  0.74696857
   0.03028654  0.63120210  0.24704476
   0.03052772  0.62954208  0.57990330
   0.03008711  0.63139576  0.91351786
   0.63119426  0.60093187  0.08048665
   0.63157094  0.60127055  0.41383215
   0.62399782  0.59336844  0.74696845
   0.36879802  0.39908428  0.24704481
   0.37045859  0.40098639  0.57990322
   0.36860414  0.39869095  0.91351780
   0.99999996  0.99999994  0.30583298
   0.00000006  0.00000032  0.64334201
   0.99999997  0.00000016  0.97945782
   0.99999994  0.99999987  0.13893239
   0.00000004  0.99999997  0.47157469
 
 position of ions in cartesian coordinates  (Angst):
   2.83610437  0.67600047  0.43224207
   2.85392887  0.69554474  7.33020950
   3.00606729  0.73283782 14.20670583
   1.88349350  7.55482539  6.38050942
   1.85578474  7.54975416 13.28346326
   1.82340784  7.51969874 20.22877471
   7.54866747  2.11812739  0.43223900
   7.52283345  2.12379792  7.33020975
   7.41445370  2.23691857 14.20670458
  -2.70834157  6.12615670  6.38050894
  -2.69010062  6.10469543 13.28346141
  -2.64786775  6.09167554 20.22877697
   3.94345936  5.47827842  0.43224035
   3.95147364  5.45307326  7.33021143
   3.90769937  5.30264645 14.20670042
   0.82484393  2.86383619  6.38050914
   0.83430701  2.89037665 13.28346034
   0.82446672  2.93345294 20.22877646
   1.93835721  7.59260891  3.88312084
   1.92650619  7.58910331 10.78412781
   1.99977648  7.62865327 17.73851252
   2.89489793  0.72022385  2.93042258
   2.87120835  0.70224117  9.82945055
   2.87686932  0.66447545 16.71325581
  -2.76849990  6.15477481  3.88312055
  -2.75953921  6.14627295 10.78412737
  -2.83041464  6.18994474 17.73851236
   7.48097275  2.14692540  2.93042297
   7.50839396  2.13541509  9.82945143
   7.53826187  2.15920188 16.71325665
   0.83014128  2.79742685  3.88312200
   0.83301969  2.80945366 10.78412499
   0.83063284  2.72622603 17.73851206
   3.95236627  5.40525025  2.93041989
   3.94863135  5.43475810  9.82945184
   3.91309779  5.44874074 16.71325066
  -0.85404861  4.03195581  1.68152108
  -0.84983156  4.02680700  8.56859815
  -0.87635284  4.06903951 15.47190199
   5.62877315  4.24164669  5.13061506
   5.63393406  4.23609921 12.02511079
   5.61512351  4.25424227 18.97765289
   1.71131302  5.51677082  1.68151893
   1.71367396  5.52303066  8.56859822
   1.69036051  5.47894662 15.47189824
   3.06439852  2.75383905  5.13061489
   3.06661994  2.76107804 12.02511270
   3.06030961  2.73570663 18.97765190
  -0.85723796  6.99606285  1.68151774
  -0.86383762  6.99498186  8.56859882
  -0.81400214  6.99683644 15.47190111
   5.63505695  1.27692306  5.13061179
   5.62767172  1.27522918 12.02511588
   5.65278406  1.28244633 18.97765261
   5.01651236  1.03556526  1.64501373
   5.01477321  1.03266903  8.56494881
   5.08162918  1.03345112 15.56139646
  -0.24089979  7.23856249  5.09188378
  -0.25713948  7.23809341 11.97426308
  -0.24248200  7.25163616 18.85907070
   6.14709250  3.82664742  1.64502201
   6.15045460  3.82658558  8.56494907
   6.11635204  3.88410359 15.56140244
  -1.37225742  4.44450405  5.09188325
  -1.36373132  4.43068154 11.97425908
  -1.38278931  4.43658952 18.85906686
   3.16465359  3.41020401  1.64501433
   3.16301028  3.41316025  8.56494778
   3.13025166  3.35486903 15.56140546
   1.61315051  4.86174696  5.09188416
   1.62086619  4.87604976 11.97426003
   1.62528111  4.85658055 18.85906341
   4.77607885  8.27240797  1.90236736
   0.00000030  0.00000044  8.79734671
   9.55215302  0.00000044 15.15615437
  -0.00000042  0.00000075  5.36219495
  -0.00000154  0.00000438 12.31766073
   0.00000225  0.00000246 19.33124613
   1.19774058  2.08014255  1.64088955
   1.19996870  2.07541605  8.59319192
   1.12882202  1.89254541 15.45082671
   3.57808856  6.19645639  5.11922179
   3.59005049  6.23306322 12.07725002
   3.59842910  6.22740670 18.89713910
   2.37575457  8.26960740  1.64088837
   7.15481135  0.00149133  8.59319213
   7.34874980  0.03131125 15.45083034
   2.39682091  0.00049038  5.11922148
  -2.41693463  8.26496042 12.07724973
   2.35985518  0.00262933 18.89714305
  -3.57349592  6.19506856  1.64088806
   5.97345506  6.19550138  8.59319147
   5.85066284  6.34855246 15.45082543
   8.35332317  2.07546267  5.11922152
  -1.17311829  2.04680991 12.07725075
   8.36995132  2.04237741 18.89714102
  -0.00000071  5.51493973  6.85837240
   0.00000010  5.51493877 13.75793878
  -0.00000070  5.51492625 20.62969451
   4.77607802  2.75746570  6.85124107
   4.77608259  2.75748177 13.78958833
   4.77607676  2.75746601 20.64437525
   4.77607998  2.75746927  3.39434497
   4.77607813  2.75746549 10.34549769
   4.77607660  2.75746540 17.22527294
   0.00000157  5.51494009  3.36489071
   0.00000326  5.51494215 10.29753583
   0.00000147  5.51493810 17.14161724
   3.66743071  0.25034142  1.66885536
   3.66401278  0.25066132  8.58062257
   3.73792197  0.25338161 15.48805418
   1.10860625  8.02186509  5.12236150
   1.09159333  8.01987115 12.02403755
   1.11141116  8.02351603 18.94138377
   7.50164633  3.05090233  1.66885659
   7.50307291  3.04779621  8.58062309
   7.46375956  3.11044605 15.48805744
  -2.72536888  5.22156267  5.12236203
  -2.71513670  5.20783029 12.02403428
  -2.72819873  5.22316472 18.94138210
   3.15916866  4.97115493  1.66885450
   3.16114924  4.97395657  8.58062366
   3.12655070  4.90858709 15.48805501
   1.61675867  3.30138887  5.12236316
   1.62353605  3.31712387 12.02403258
   1.61678525  3.29813504 18.94138089
   4.77607814  8.27240966  6.34130929
  -0.00000101  0.00000267 13.33940739
   9.55215538  0.00000131 20.30861768
   4.77607821  8.27240910  2.88070069
  -4.77607777  8.27240993  9.77788915
 


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


 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   :      61171.60 KBytes
  max/ min on nodes  :       5727.98       4776.55


 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    67161. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24636. 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          901
 Maximum index for augmentation-charges          705 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: 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    1.70: real time    1.72
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.74: real time    1.77

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8010083E+04  (-0.3927963E+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  =    -49499.22316861
  -Hartree energ DENC   =    -16147.51888648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3542.11533670
  PAW double counting   =     51940.16522141   -51633.01357870
  entropy T*S    EENTRO =        -0.05183801
  eigenvalues    EBANDS =      -476.61943778
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      8010.08302661 eV

  energy without entropy =     8010.13486462  energy(sigma->0) =     8010.10894561


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




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


     EDDAV:  cpu time    2.15: real time    2.16
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.15: real time    2.16

 eigenvalue-minimisations  :  5364
 total energy-change (2. order) :-0.8342805E+04  (-0.8111284E+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  =    -49499.22316861
  -Hartree energ DENC   =    -16147.51888648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3542.11533670
  PAW double counting   =     51940.16522141   -51633.01357870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8819.47608060
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -332.72177820 eV

  energy without entropy =     -332.72177820  energy(sigma->0) =     -332.72177820


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




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


     EDDAV:  cpu time    2.03: real time    2.04
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.04: real time    2.04

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.6703606E+03  (-0.6678402E+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  =    -49499.22316861
  -Hartree energ DENC   =    -16147.51888648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3542.11533670
  PAW double counting   =     51940.16522141   -51633.01357870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9489.83663211
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.08232972 eV

  energy without entropy =    -1003.08232972  energy(sigma->0) =    -1003.08232972


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




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


     EDDAV:  cpu time    2.69: real time    2.70
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.69: real time    2.71

 eigenvalue-minimisations  :  7020
 total energy-change (2. order) :-0.2925568E+02  (-0.2922249E+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  =    -49499.22316861
  -Hartree energ DENC   =    -16147.51888648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3542.11533670
  PAW double counting   =     51940.16522141   -51633.01357870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9519.09231276
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =     -1032.33801036 eV

  energy without entropy =    -1032.33801036  energy(sigma->0) =    -1032.33801036


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




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


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

 eigenvalue-minimisations  :  6660
 total energy-change (2. order) :-0.1756215E+01  (-0.1755918E+01)
 number of electron     864.0000126 magnetization 
 augmentation part      135.0533780 magnetization 

 Broyden mixing:
  rms(total) = 0.10159E+02    rms(broyden)= 0.10154E+02
  rms(prec ) = 0.10510E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49499.22316861
  -Hartree energ DENC   =    -16147.51888648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3542.11533670
  PAW double counting   =     51940.16522141   -51633.01357870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9520.84852744
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =     -1034.09422505 eV

  energy without entropy =    -1034.09422505  energy(sigma->0) =    -1034.09422505


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




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


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1072298E+03  (-0.5803744E+02)
 number of electron     864.0000107 magnetization 
 augmentation part      125.0837407 magnetization 

 Broyden mixing:
  rms(total) = 0.43982E+01    rms(broyden)= 0.43967E+01
  rms(prec ) = 0.44404E+01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49499.22316861
  -Hartree energ DENC   =    -17212.69714685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3623.24660099
  PAW double counting   =     69644.25336576   -69487.73335196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8278.94006802
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.86439061 eV

  energy without entropy =     -926.86439061  energy(sigma->0) =     -926.86439061


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.99: real time    0.99
    ORTHCH:  cpu time    0.11: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.53: real time    1.54

 eigenvalue-minimisations  :  5628
 total energy-change (2. order) : 0.5747606E+00  (-0.2967240E+01)
 number of electron     864.0000105 magnetization 
 augmentation part      123.1657853 magnetization 

 Broyden mixing:
  rms(total) = 0.18997E+01    rms(broyden)= 0.18993E+01
  rms(prec ) = 0.19281E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5880
  1.1640  2.0121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49499.22316861
  -Hartree energ DENC   =    -17295.50938813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3630.43557193
  PAW double counting   =     86861.31072238   -86792.27997056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8115.25277508
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.28963000 eV

  energy without entropy =     -926.28963000  energy(sigma->0) =     -926.28963000


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.83: real time    0.83
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  4625
 total energy-change (2. order) : 0.1078501E+00  (-0.1083564E+01)
 number of electron     864.0000107 magnetization 
 augmentation part      123.7986342 magnetization 

 Broyden mixing:
  rms(total) = 0.37368E+00    rms(broyden)= 0.37354E+00
  rms(prec ) = 0.39920E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3960
  2.2155  0.9863  0.9863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49499.22316861
  -Hartree energ DENC   =    -17219.22266724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3626.01652660
  PAW double counting   =    100102.89744780  -100094.16336842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8126.71592812
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.18177992 eV

  energy without entropy =     -926.18177992  energy(sigma->0) =     -926.18177992


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




----------------------------------------- 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    0.92: real time    0.93
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.48

 eigenvalue-minimisations  :  5317
 total energy-change (2. order) : 0.2809142E+00  (-0.1187274E+00)
 number of electron     864.0000106 magnetization 
 augmentation part      123.3900458 magnetization 

 Broyden mixing:
  rms(total) = 0.12836E+00    rms(broyden)= 0.12833E+00
  rms(prec ) = 0.13880E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4388
  2.3454  1.2729  1.2410  0.8959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49499.22316861
  -Hartree energ DENC   =    -17272.86817320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3629.98036998
  PAW double counting   =    102191.46565678  -102192.31875544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8067.16617332
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.90086573 eV

  energy without entropy =     -925.90086573  energy(sigma->0) =     -925.90086573


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.04: real time    1.05
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.59: real time    1.59

 eigenvalue-minimisations  :  6018
 total energy-change (2. order) :-0.7707641E-01  (-0.8444125E-01)
 number of electron     864.0000106 magnetization 
 augmentation part      122.9684127 magnetization 

 Broyden mixing:
  rms(total) = 0.11890E+00    rms(broyden)= 0.11882E+00
  rms(prec ) = 0.12396E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5351
  2.3281  2.3281  1.0740  1.0740  0.8711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49499.22316861
  -Hartree energ DENC   =    -17307.09549252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.41062252
  PAW double counting   =    102842.35639819  -102845.35038213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8033.30529766
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.97794214 eV

  energy without entropy =     -925.97794214  energy(sigma->0) =     -925.97794214


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




----------------------------------------- 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    1.05: real time    1.06
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.59: real time    1.60

 eigenvalue-minimisations  :  5866
 total energy-change (2. order) :-0.6329872E-02  (-0.2699756E-01)
 number of electron     864.0000106 magnetization 
 augmentation part      123.0263078 magnetization 

 Broyden mixing:
  rms(total) = 0.30558E-01    rms(broyden)= 0.30515E-01
  rms(prec ) = 0.32964E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5620
  2.6267  2.6267  1.2426  1.0080  1.0080  0.8598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49499.22316861
  -Hartree energ DENC   =    -17296.01026235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.46664127
  PAW double counting   =    102331.33930820  -102331.02521402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8046.76095458
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.98427201 eV

  energy without entropy =     -925.98427201  energy(sigma->0) =     -925.98427201


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




----------------------------------------- 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    1.17: real time    1.17
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    1.72

 eigenvalue-minimisations  :  6580
 total energy-change (2. order) :-0.5328738E-02  (-0.6291510E-02)
 number of electron     864.0000106 magnetization 
 augmentation part      122.9441644 magnetization 

 Broyden mixing:
  rms(total) = 0.19743E-01    rms(broyden)= 0.19738E-01
  rms(prec ) = 0.20539E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6927
  2.8793  2.8793  2.2926  0.9839  0.9839  0.9950  0.8349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49499.22316861
  -Hartree energ DENC   =    -17303.07755020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.89457624
  PAW double counting   =    102341.57326031  -102339.84399007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.54210649
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.98960075 eV

  energy without entropy =     -925.98960075  energy(sigma->0) =     -925.98960075


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




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


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

 eigenvalue-minimisations  :  7262
 total energy-change (2. order) :-0.1761400E-02  (-0.2273867E-02)
 number of electron     864.0000106 magnetization 
 augmentation part      122.8896256 magnetization 

 Broyden mixing:
  rms(total) = 0.53785E-02    rms(broyden)= 0.53673E-02
  rms(prec ) = 0.56755E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6651
  3.5973  2.5521  2.4333  0.9759  0.9759  0.9888  0.9888  0.8089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49499.22316861
  -Hartree energ DENC   =    -17306.74966930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10329984
  PAW double counting   =    102460.76724516  -102457.63815609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.48029123
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99136215 eV

  energy without entropy =     -925.99136215  energy(sigma->0) =     -925.99136215


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




----------------------------------------- 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    1.26
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.80: real time    1.81

 eigenvalue-minimisations  :  7493
 total energy-change (2. order) :-0.6487782E-03  (-0.7671071E-03)
 number of electron     864.0000106 magnetization 
 augmentation part      122.8632056 magnetization 

 Broyden mixing:
  rms(total) = 0.31262E-02    rms(broyden)= 0.31182E-02
  rms(prec ) = 0.32562E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7077
  4.3586  2.7562  2.3389  1.2758  0.9870  0.9870  0.9474  0.9474  0.7704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49499.22316861
  -Hartree energ DENC   =    -17308.09850479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.18308883
  PAW double counting   =    102478.73183293  -102475.14519278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.66944458
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99201093 eV

  energy without entropy =     -925.99201093  energy(sigma->0) =     -925.99201093


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




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


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

 eigenvalue-minimisations  :  7491
 total energy-change (2. order) :-0.2008872E-03  (-0.2209900E-03)
 number of electron     864.0000106 magnetization 
 augmentation part      122.8547126 magnetization 

 Broyden mixing:
  rms(total) = 0.10584E-02    rms(broyden)= 0.10546E-02
  rms(prec ) = 0.11292E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6726
  4.0975  2.8104  2.3757  1.7343  0.9844  0.9844  1.0340  1.0340  0.9207  0.7502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49499.22316861
  -Hartree energ DENC   =    -17308.37454608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.18636845
  PAW double counting   =    102478.73141790  -102474.59417093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.94749061
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99221181 eV

  energy without entropy =     -925.99221181  energy(sigma->0) =     -925.99221181


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.24: real time    1.25
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.78: real time    1.79

 eigenvalue-minimisations  :  7301
 total energy-change (2. order) :-0.7191212E-04  (-0.8414675E-04)
 number of electron     864.0000106 magnetization 
 augmentation part      122.8473015 magnetization 

 Broyden mixing:
  rms(total) = 0.17229E-02    rms(broyden)= 0.17215E-02
  rms(prec ) = 0.17955E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6939
  4.7638  2.8931  2.3261  2.0732  1.3442  0.9780  0.9780  0.9625  0.9625  0.7885
  0.5629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49499.22316861
  -Hartree energ DENC   =    -17308.25365282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.18209263
  PAW double counting   =    102484.19934498  -102480.11177763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.01450035
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99228373 eV

  energy without entropy =     -925.99228373  energy(sigma->0) =     -925.99228373


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




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


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

 eigenvalue-minimisations  :  7196
 total energy-change (2. order) :-0.2015079E-04  (-0.1882949E-04)
 number of electron     864.0000106 magnetization 
 augmentation part      122.8452901 magnetization 

 Broyden mixing:
  rms(total) = 0.47505E-03    rms(broyden)= 0.47415E-03
  rms(prec ) = 0.50947E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7082
  4.5526  2.9978  2.6077  2.2956  1.7674  0.9777  0.9777  0.9709  0.9709  0.9479
  0.8127  0.6193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49499.22316861
  -Hartree energ DENC   =    -17308.32079836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.18205510
  PAW double counting   =    102485.71180402  -102481.42824577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.14332833
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99230388 eV

  energy without entropy =     -925.99230388  energy(sigma->0) =     -925.99230388


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.22: real time    1.22
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.76: real time    1.76

 eigenvalue-minimisations  :  6887
 total energy-change (2. order) :-0.8892559E-05  (-0.9533379E-05)
 number of electron     864.0000106 magnetization 
 augmentation part      122.8428528 magnetization 

 Broyden mixing:
  rms(total) = 0.76643E-03    rms(broyden)= 0.76617E-03
  rms(prec ) = 0.80395E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7130
  5.0189  3.0719  2.7573  2.3688  1.8786  0.9748  0.9748  1.0343  1.0343  0.9715
  0.8571  0.7736  0.5531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49499.22316861
  -Hartree energ DENC   =    -17308.36846307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.18651399
  PAW double counting   =    102486.66802094  -102482.38572587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.09886823
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99231277 eV

  energy without entropy =     -925.99231277  energy(sigma->0) =     -925.99231277


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




----------------------------------------- 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    1.12: real time    1.12
    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    1.65: real time    1.66

 eigenvalue-minimisations  :  5994
 total energy-change (2. order) :-0.4431597E-05  (-0.2239409E-05)
 number of electron     864.0000106 magnetization 
 augmentation part      122.8421798 magnetization 

 Broyden mixing:
  rms(total) = 0.31807E-03    rms(broyden)= 0.31796E-03
  rms(prec ) = 0.34022E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7156
  5.1437  3.4215  2.7448  2.4106  1.9793  1.3885  0.9840  0.9840  1.0020  0.9540
  0.9540  0.7959  0.6906  0.5652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49499.22316861
  -Hartree energ DENC   =    -17308.41108917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.18796711
  PAW double counting   =    102486.45242497  -102482.10646031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.12136927
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99231720 eV

  energy without entropy =     -925.99231720  energy(sigma->0) =     -925.99231720


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.92: real time    0.93
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.47

 eigenvalue-minimisations  :  4685
 total energy-change (2. order) :-0.1726730E-05  (-0.1132477E-05)
 number of electron     864.0000106 magnetization 
 augmentation part      122.8421175 magnetization 

 Broyden mixing:
  rms(total) = 0.92268E-04    rms(broyden)= 0.92068E-04
  rms(prec ) = 0.97167E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6664
  5.3454  3.5151  2.7718  2.3490  2.0275  1.4009  0.9870  0.9870  0.9800  0.9158
  0.9158  0.8263  0.7060  0.7060  0.5628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49499.22316861
  -Hartree energ DENC   =    -17308.38202290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.18561770
  PAW double counting   =    102485.87086941  -102481.51170941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.16128319
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99231893 eV

  energy without entropy =     -925.99231893  energy(sigma->0) =     -925.99231893


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




----------------------------------------- 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    0.78: 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  :  3687
 total energy-change (2. order) :-0.7888448E-06  (-0.5482342E-06)
 number of electron     864.0000106 magnetization 
 augmentation part      122.8421175 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49499.22316861
  -Hartree energ DENC   =    -17308.38757763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.18579583
  PAW double counting   =    102486.18835208  -102481.81921839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.16588107
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99231972 eV

  energy without entropy =     -925.99231972  energy(sigma->0) =     -925.99231972


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




 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 -71.6664       2 -71.6752       3 -71.2428       4 -71.7205       5 -71.3152
       6 -71.5203       7 -71.6664       8 -71.6752       9 -71.2428      10 -71.7205
      11 -71.3152      12 -71.5203      13 -71.6664      14 -71.6752      15 -71.2428
      16 -71.7205      17 -71.3152      18 -71.5203      19 -71.7561      20 -71.4410
      21 -71.4229      22 -71.6929      23 -71.5620      24 -71.2674      25 -71.7561
      26 -71.4410      27 -71.4229      28 -71.6929      29 -71.5620      30 -71.2674
      31 -71.7561      32 -71.4411      33 -71.4229      34 -71.6929      35 -71.5620
      36 -71.2674      37 -71.9090      38 -71.8695      39 -71.4597      40 -71.9742
      41 -71.6019      42 -71.7474      43 -71.9090      44 -71.8695      45 -71.4597
      46 -71.9742      47 -71.6019      48 -71.7474      49 -71.9090      50 -71.8695
      51 -71.4597      52 -71.9742      53 -71.6019      54 -71.7474      55 -71.9122
      56 -71.8558      57 -71.3680      58 -71.9658      59 -71.5866      60 -71.7101
      61 -71.9122      62 -71.8557      63 -71.3680      64 -71.9658      65 -71.5866
      66 -71.7101      67 -71.9122      68 -71.8558      69 -71.3680      70 -71.9659
      71 -71.5866      72 -71.7101      73 -71.4337      74 -71.3282      75 -68.7127
      76 -71.4564      77 -70.4709      78 -71.1244      79 -44.8533      80 -44.7673
      81 -43.9489      82 -44.8932      83 -44.4863      84 -44.6611      85 -44.8533
      86 -44.7673      87 -43.9489      88 -44.8932      89 -44.4863      90 -44.6611
      91 -44.8533      92 -44.7673      93 -43.9489      94 -44.8932      95 -44.4864
      96 -44.6611      97 -45.1409      98 -44.6938      99 -45.0976     100 -45.0870
     101 -44.6971     102 -44.9694     103 -45.1631     104 -44.9308     105 -44.7275
     106 -45.0845     107 -44.8455     108 -44.7222     109 -86.7366     110 -86.6830
     111 -86.2769     112 -86.7958     113 -86.4271     114 -86.5446     115 -86.7366
     116 -86.6830     117 -86.2769     118 -86.7958     119 -86.4271     120 -86.5446
     121 -86.7366     122 -86.6830     123 -86.2769     124 -86.7958     125 -86.4271
     126 -86.5446     127 -36.1645     128 -34.0931     129 -35.8299     130 -36.1654
     131 -36.0033
 
 
 
 E-fermi :   3.3787     XC(G=0): -10.0073     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2773      2.00000
      2     -36.2559      2.00000
      3     -36.2109      2.00000
      4     -36.2053      2.00000
      5     -36.1978      2.00000
      6     -36.0927      2.00000
      7     -36.0470      2.00000
      8     -36.0205      2.00000
      9     -36.0178      2.00000
     10     -36.0178      2.00000
     11     -35.9796      2.00000
     12     -35.9770      2.00000
     13     -35.9770      2.00000
     14     -35.9694      2.00000
     15     -35.8957      2.00000
     16     -35.8931      2.00000
     17     -35.8931      2.00000
     18     -35.8501      2.00000
     19     -35.8494      2.00000
     20     -35.8075      2.00000
     21     -35.8067      2.00000
     22     -35.7847      2.00000
     23     -35.7816      2.00000
     24     -35.7816      2.00000
     25     -35.6124      2.00000
     26     -35.6092      2.00000
     27     -35.6092      2.00000
     28     -35.0911      2.00000
     29     -35.0835      2.00000
     30     -35.0835      2.00000
     31     -18.5494      2.00000
     32     -18.5036      2.00000
     33     -18.5036      2.00000
     34     -18.4671      2.00000
     35     -18.4111      2.00000
     36     -18.4111      2.00000
     37     -18.4039      2.00000
     38     -18.3351      2.00000
     39     -18.3351      2.00000
     40     -18.2660      2.00000
     41     -18.2111      2.00000
     42     -18.2111      2.00000
     43     -18.1814      2.00000
     44     -18.1133      2.00000
     45     -18.1133      2.00000
     46     -18.0300      2.00000
     47     -17.9341      2.00000
     48     -17.9341      2.00000
     49     -17.7318      2.00000
     50     -17.5610      2.00000
     51     -17.5036      2.00000
     52     -17.4644      2.00000
     53     -17.4643      2.00000
     54     -17.4446      2.00000
     55     -17.4342      2.00000
     56     -17.4054      2.00000
     57     -17.4054      2.00000
     58     -17.3620      2.00000
     59     -17.3544      2.00000
     60     -17.3544      2.00000
     61     -17.3127      2.00000
     62     -17.3127      2.00000
     63     -17.3113      2.00000
     64     -17.2878      2.00000
     65     -17.2788      2.00000
     66     -17.2788      2.00000
     67     -17.2492      2.00000
     68     -17.2406      2.00000
     69     -17.2392      2.00000
     70     -17.2392      2.00000
     71     -17.2103      2.00000
     72     -17.2103      2.00000
     73     -17.2026      2.00000
     74     -17.1592      2.00000
     75     -17.1592      2.00000
     76     -17.1541      2.00000
     77     -17.1447      2.00000
     78     -17.1447      2.00000
     79     -17.1433      2.00000
     80     -17.1168      2.00000
     81     -17.1168      2.00000
     82     -17.1101      2.00000
     83     -17.1023      2.00000
     84     -17.1023      2.00000
     85     -17.0896      2.00000
     86     -17.0823      2.00000
     87     -17.0823      2.00000
     88     -17.0606      2.00000
     89     -17.0606      2.00000
     90     -17.0548      2.00000
     91     -17.0283      2.00000
     92     -17.0283      2.00000
     93     -17.0051      2.00000
     94     -17.0051      2.00000
     95     -17.0014      2.00000
     96     -16.9766      2.00000
     97     -16.9730      2.00000
     98     -16.9730      2.00000
     99     -16.9589      2.00000
    100     -16.9589      2.00000
    101     -16.9502      2.00000
    102     -16.9383      2.00000
    103     -16.9383      2.00000
    104     -16.9274      2.00000
    105     -16.8883      2.00000
    106     -16.8883      2.00000
    107     -16.8803      2.00000
    108     -16.8803      2.00000
    109     -16.8746      2.00000
    110     -16.8587      2.00000
    111     -16.8462      2.00000
    112     -16.8462      2.00000
    113     -16.8275      2.00000
    114     -16.8211      2.00000
    115     -16.8211      2.00000
    116     -16.8170      2.00000
    117     -16.7981      2.00000
    118     -16.7981      2.00000
    119     -16.7525      2.00000
    120     -16.7387      2.00000
    121     -16.7387      2.00000
    122     -16.7162      2.00000
    123     -16.7162      2.00000
    124     -16.6528      2.00000
    125     -16.6467      2.00000
    126     -16.6467      2.00000
    127     -16.6154      2.00000
    128     -16.5455      2.00000
    129     -16.5455      2.00000
    130     -16.3768      2.00000
    131     -16.2699      2.00000
    132     -16.2699      2.00000
    133     -16.2584      2.00000
    134     -16.2576      2.00000
    135     -16.2576      2.00000
    136     -16.2159      2.00000
    137     -16.0727      2.00000
    138     -16.0727      2.00000
    139     -15.7538      2.00000
    140     -15.6476      2.00000
    141     -15.6476      2.00000
    142     -15.5638      2.00000
    143     -15.5638      2.00000
    144     -15.5544      2.00000
    145     -15.5217      2.00000
    146     -15.5217      2.00000
    147     -15.5165      2.00000
    148     -15.4599      2.00000
    149     -15.4487      2.00000
    150     -15.4487      2.00000
    151     -15.4327      2.00000
    152     -15.4327      2.00000
    153     -15.4220      2.00000
    154     -15.3888      2.00000
    155     -15.3888      2.00000
    156     -15.3839      2.00000
    157     -15.3627      2.00000
    158     -15.3479      2.00000
    159     -15.3479      2.00000
    160     -15.3253      2.00000
    161     -15.3253      2.00000
    162     -15.3241      2.00000
    163     -15.2879      2.00000
    164     -15.2879      2.00000
    165     -15.2877      2.00000
    166     -15.2466      2.00000
    167     -15.2456      2.00000
    168     -15.2456      2.00000
    169     -15.2086      2.00000
    170     -15.2086      2.00000
    171     -15.1962      2.00000
    172     -15.1840      2.00000
    173     -15.1840      2.00000
    174     -15.1792      2.00000
    175     -15.1062      2.00000
    176     -15.1017      2.00000
    177     -15.1017      2.00000
    178     -15.0726      2.00000
    179     -15.0726      2.00000
    180     -15.0539      2.00000
    181     -15.0424      2.00000
    182     -15.0230      2.00000
    183     -15.0230      2.00000
    184     -15.0151      2.00000
    185     -14.9843      2.00000
    186     -14.9701      2.00000
    187     -14.9701      2.00000
    188     -14.9555      2.00000
    189     -14.8905      2.00000
    190     -14.8626      2.00000
    191     -14.8626      2.00000
    192     -14.8512      2.00000
    193     -14.8314      2.00000
    194     -14.8314      2.00000
    195     -14.8229      2.00000
    196     -14.7003      2.00000
    197     -13.9045      2.00000
    198     -10.8749      2.00000
    199      -5.4756      2.00000
    200      -5.2767      2.00000
    201      -5.1640      2.00000
    202      -5.1634      2.00000
    203      -5.1634      2.00000
    204      -5.0513      2.00000
    205      -5.0513      2.00000
    206      -5.0181      2.00000
    207      -5.0048      2.00000
    208      -5.0048      2.00000
    209      -4.9217      2.00000
    210      -4.8679      2.00000
    211      -4.8679      2.00000
    212      -4.7557      2.00000
    213      -4.7557      2.00000
    214      -4.6939      2.00000
    215      -4.5992      2.00000
    216      -4.5992      2.00000
    217      -3.2864      2.00000
    218      -3.2783      2.00000
    219      -3.2783      2.00000
    220      -3.2658      2.00000
    221      -3.1931      2.00000
    222      -3.1931      2.00000
    223      -3.1466      2.00000
    224      -3.1466      2.00000
    225      -3.1280      2.00000
    226      -3.0928      2.00000
    227      -3.0279      2.00000
    228      -3.0180      2.00000
    229      -3.0180      2.00000
    230      -2.9654      2.00000
    231      -2.9455      2.00000
    232      -2.9455      2.00000
    233      -2.9391      2.00000
    234      -2.8906      2.00000
    235      -2.8788      2.00000
    236      -2.8788      2.00000
    237      -2.8454      2.00000
    238      -2.8160      2.00000
    239      -2.8109      2.00000
    240      -2.8109      2.00000
    241      -2.7986      2.00000
    242      -2.7986      2.00000
    243      -2.7621      2.00000
    244      -2.7065      2.00000
    245      -2.7065      2.00000
    246      -2.6910      2.00000
    247      -2.6826      2.00000
    248      -2.6826      2.00000
    249      -2.6752      2.00000
    250      -2.6752      2.00000
    251      -2.6551      2.00000
    252      -2.6076      2.00000
    253      -2.6065      2.00000
    254      -2.6065      2.00000
    255      -2.5887      2.00000
    256      -2.5460      2.00000
    257      -2.5460      2.00000
    258      -2.5395      2.00000
    259      -2.5180      2.00000
    260      -2.4809      2.00000
    261      -2.4809      2.00000
    262      -2.4552      2.00000
    263      -2.4552      2.00000
    264      -2.4225      2.00000
    265      -2.3792      2.00000
    266      -2.3792      2.00000
    267      -2.3138      2.00000
    268      -2.2829      2.00000
    269      -2.2668      2.00000
    270      -2.2668      2.00000
    271      -2.2136      2.00000
    272      -2.1946      2.00000
    273      -2.1946      2.00000
    274      -1.9528      2.00000
    275      -1.5643      2.00000
    276      -1.3076      2.00000
    277      -1.2849      2.00000
    278      -1.1819      2.00000
    279      -1.1158      2.00000
    280      -1.0523      2.00000
    281      -1.0523      2.00000
    282      -0.9897      2.00000
    283      -0.9897      2.00000
    284      -0.9581      2.00000
    285      -0.9430      2.00000
    286      -0.8918      2.00000
    287      -0.8742      2.00000
    288      -0.8306      2.00000
    289      -0.8306      2.00000
    290      -0.8114      2.00000
    291      -0.7427      2.00000
    292      -0.7410      2.00000
    293      -0.7410      2.00000
    294      -0.6979      2.00000
    295      -0.6979      2.00000
    296      -0.6806      2.00000
    297      -0.6806      2.00000
    298      -0.6568      2.00000
    299      -0.6530      2.00000
    300      -0.6530      2.00000
    301      -0.6130      2.00000
    302      -0.6058      2.00000
    303      -0.6058      2.00000
    304      -0.5438      2.00000
    305      -0.5438      2.00000
    306      -0.5225      2.00000
    307      -0.5225      2.00000
    308      -0.5002      2.00000
    309      -0.5002      2.00000
    310      -0.4760      2.00000
    311      -0.4526      2.00000
    312      -0.4346      2.00000
    313      -0.4346      2.00000
    314      -0.3945      2.00000
    315      -0.3864      2.00000
    316      -0.3663      2.00000
    317      -0.3662      2.00000
    318      -0.3489      2.00000
    319      -0.3489      2.00000
    320      -0.3098      2.00000
    321      -0.3098      2.00000
    322      -0.2659      2.00000
    323      -0.2659      2.00000
    324      -0.1946      2.00000
    325      -0.1800      2.00000
    326      -0.1800      2.00000
    327      -0.1414      2.00000
    328      -0.1268      2.00000
    329      -0.1268      2.00000
    330      -0.1079      2.00000
    331      -0.0941      2.00000
    332      -0.0941      2.00000
    333      -0.0527      2.00000
    334      -0.0527      2.00000
    335      -0.0389      2.00000
    336       0.0039      2.00000
    337       0.0128      2.00000
    338       0.0128      2.00000
    339       0.0613      2.00000
    340       0.0613      2.00000
    341       0.0781      2.00000
    342       0.0912      2.00000
    343       0.0912      2.00000
    344       0.1269      2.00000
    345       0.1522      2.00000
    346       0.1588      2.00000
    347       0.1588      2.00000
    348       0.1718      2.00000
    349       0.1718      2.00000
    350       0.1877      2.00000
    351       0.2097      2.00000
    352       0.2772      2.00000
    353       0.2772      2.00000
    354       0.2884      2.00000
    355       0.3243      2.00000
    356       0.3243      2.00000
    357       0.3380      2.00000
    358       0.3879      2.00000
    359       0.3879      2.00000
    360       0.4369      2.00000
    361       0.4369      2.00000
    362       0.5595      2.00000
    363       0.6885      2.00000
    364       0.6885      2.00000
    365       0.7022      2.00000
    366       0.7022      2.00000
    367       0.7027      2.00000
    368       0.7559      2.00000
    369       0.7559      2.00000
    370       0.8352      2.00000
    371       0.8352      2.00000
    372       0.8842      2.00000
    373       0.9409      2.00000
    374       0.9409      2.00000
    375       0.9931      2.00000
    376       1.0375      2.00000
    377       1.0375      2.00000
    378       1.0623      2.00000
    379       1.0846      2.00000
    380       1.0846      2.00000
    381       1.0855      2.00000
    382       1.1301      2.00000
    383       1.1301      2.00000
    384       1.1753      2.00000
    385       1.1753      2.00000
    386       1.1823      2.00000
    387       1.2087      2.00000
    388       1.2232      2.00000
    389       1.2232      2.00000
    390       1.2380      2.00000
    391       1.2604      2.00000
    392       1.2604      2.00000
    393       1.2935      2.00000
    394       1.2935      2.00000
    395       1.3270      2.00000
    396       1.3532      2.00000
    397       1.3532      2.00000
    398       1.3854      2.00000
    399       1.3918      2.00000
    400       1.3918      2.00000
    401       1.4141      2.00000
    402       1.4142      2.00000
    403       1.4475      2.00000
    404       1.4475      2.00000
    405       1.4495      2.00000
    406       1.4619      2.00000
    407       1.4957      2.00000
    408       1.4957      2.00000
    409       1.5231      2.00000
    410       1.5235      2.00000
    411       1.5235      2.00000
    412       1.5683      2.00000
    413       1.5749      2.00000
    414       1.5749      2.00000
    415       1.6072      2.00000
    416       1.6278      2.00000
    417       1.6278      2.00000
    418       1.6495      2.00000
    419       1.6526      2.00000
    420       1.6526      2.00000
    421       1.7274      2.00000
    422       1.7274      2.00000
    423       1.7314      2.00000
    424       1.8316      2.00000
    425       1.8869      2.00000
    426       1.8869      2.00000
    427       1.9335      2.00000
    428       1.9335      2.00000
    429       1.9570      2.00000
    430       3.0178      2.00000
    431       3.0178      2.00000
    432       3.1121      2.00000
    433       7.0284      0.00000
    434       7.6972      0.00000
    435       7.8890      0.00000
    436       8.0782      0.00000
    437       8.2583      0.00000
    438       8.3037      0.00000
    439       8.3038      0.00000
    440       8.4480      0.00000
    441       8.4519      0.00000
    442       8.4523      0.00000
    443       8.5160      0.00000
    444       8.5163      0.00000
    445       8.5170      0.00000
    446       8.5274      0.00000
    447       8.5520      0.00000
    448       8.6020      0.00000
    449       8.6276      0.00000
    450       8.6287      0.00000
    451       8.6772      0.00000
    452       8.7612      0.00000
    453       8.7621      0.00000
    454       8.7711      0.00000
    455       8.8443      0.00000
    456       8.8461      0.00000
    457       8.8486      0.00000
    458       8.9176      0.00000
    459       8.9189      0.00000
    460       8.9365      0.00000
    461       8.9390      0.00000
    462       8.9403      0.00000
    463       8.9490      0.00000
    464       8.9831      0.00000
    465       8.9886      0.00000
    466       9.0224      0.00000
    467       9.0424      0.00000
    468       9.0464      0.00000
    469       9.0984      0.00000
    470       9.1029      0.00000
    471       9.1212      0.00000
    472       9.1406      0.00000
    473       9.1474      0.00000
    474       9.1669      0.00000
    475       9.1736      0.00000
    476       9.2130      0.00000
    477       9.2345      0.00000
    478       9.2422      0.00000
    479       9.2493      0.00000
    480       9.2542      0.00000
    481       9.2660      0.00000
    482       9.3023      0.00000
    483       9.3151      0.00000
    484       9.3668      0.00000
    485       9.3737      0.00000
    486       9.3888      0.00000
    487       9.4022      0.00000
    488       9.4156      0.00000
    489       9.4251      0.00000
    490       9.4284      0.00000
    491       9.4516      0.00000
    492       9.4633      0.00000
    493       9.4881      0.00000
    494       9.5029      0.00000
    495       9.5245      0.00000
    496       9.5356      0.00000
    497       9.5446      0.00000
    498       9.5589      0.00000
    499       9.5960      0.00000
    500       9.5994      0.00000
    501       9.6177      0.00000
    502       9.6237      0.00000
    503       9.6489      0.00000
    504       9.6691      0.00000
    505       9.6887      0.00000
    506       9.7089      0.00000
    507       9.7320      0.00000
    508       9.7560      0.00000
    509       9.7696      0.00000
    510       9.7849      0.00000
    511       9.7958      0.00000
    512       9.8285      0.00000
    513       9.8564      0.00000
    514       9.8848      0.00000
    515       9.9138      0.00000
    516       9.9232      0.00000
    517       9.9353      0.00000
    518       9.9727      0.00000
    519      10.0299      0.00000
    520      10.0665      0.00000
    521      10.1073      0.00000
    522      10.2162      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2773      2.00000
      2     -36.2559      2.00000
      3     -36.2109      2.00000
      4     -36.2053      2.00000
      5     -36.1978      2.00000
      6     -36.0927      2.00000
      7     -36.0470      2.00000
      8     -36.0205      2.00000
      9     -36.0178      2.00000
     10     -36.0177      2.00000
     11     -35.9796      2.00000
     12     -35.9770      2.00000
     13     -35.9770      2.00000
     14     -35.9694      2.00000
     15     -35.8958      2.00000
     16     -35.8931      2.00000
     17     -35.8931      2.00000
     18     -35.8500      2.00000
     19     -35.8494      2.00000
     20     -35.8075      2.00000
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     22     -35.7848      2.00000
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    169     -15.2192      2.00000
    170     -15.2047      2.00000
    171     -15.1918      2.00000
    172     -15.1846      2.00000
    173     -15.1764      2.00000
    174     -15.1656      2.00000
    175     -15.1141      2.00000
    176     -15.1079      2.00000
    177     -15.0974      2.00000
    178     -15.0816      2.00000
    179     -15.0750      2.00000
    180     -15.0578      2.00000
    181     -15.0410      2.00000
    182     -15.0272      2.00000
    183     -15.0155      2.00000
    184     -14.9899      2.00000
    185     -14.9850      2.00000
    186     -14.9756      2.00000
    187     -14.9656      2.00000
    188     -14.9614      2.00000
    189     -14.8874      2.00000
    190     -14.8748      2.00000
    191     -14.8568      2.00000
    192     -14.8444      2.00000
    193     -14.8310      2.00000
    194     -14.8205      2.00000
    195     -14.8118      2.00000
    196     -14.7003      2.00000
    197     -13.8991      2.00000
    198     -10.8731      2.00000
    199      -5.3534      2.00000
    200      -5.2729      2.00000
    201      -5.1970      2.00000
    202      -5.1773      2.00000
    203      -5.1268      2.00000
    204      -5.0912      2.00000
    205      -5.0613      2.00000
    206      -5.0301      2.00000
    207      -5.0032      2.00000
    208      -4.9849      2.00000
    209      -4.9006      2.00000
    210      -4.8861      2.00000
    211      -4.8694      2.00000
    212      -4.7869      2.00000
    213      -4.7609      2.00000
    214      -4.7092      2.00000
    215      -4.6166      2.00000
    216      -4.5597      2.00000
    217      -3.4938      2.00000
    218      -3.4390      2.00000
    219      -3.3638      2.00000
    220      -3.2601      2.00000
    221      -3.2311      2.00000
    222      -3.2136      2.00000
    223      -3.1689      2.00000
    224      -3.1534      2.00000
    225      -3.1218      2.00000
    226      -3.0911      2.00000
    227      -3.0533      2.00000
    228      -3.0474      2.00000
    229      -3.0361      2.00000
    230      -3.0100      2.00000
    231      -2.9881      2.00000
    232      -2.9772      2.00000
    233      -2.9606      2.00000
    234      -2.9522      2.00000
    235      -2.8972      2.00000
    236      -2.8887      2.00000
    237      -2.8558      2.00000
    238      -2.8381      2.00000
    239      -2.8271      2.00000
    240      -2.8016      2.00000
    241      -2.7820      2.00000
    242      -2.7628      2.00000
    243      -2.7512      2.00000
    244      -2.7297      2.00000
    245      -2.7089      2.00000
    246      -2.6971      2.00000
    247      -2.6793      2.00000
    248      -2.6631      2.00000
    249      -2.6459      2.00000
    250      -2.6310      2.00000
    251      -2.6197      2.00000
    252      -2.6071      2.00000
    253      -2.5842      2.00000
    254      -2.5744      2.00000
    255      -2.5633      2.00000
    256      -2.5467      2.00000
    257      -2.5284      2.00000
    258      -2.5019      2.00000
    259      -2.4823      2.00000
    260      -2.4727      2.00000
    261      -2.4413      2.00000
    262      -2.4291      2.00000
    263      -2.3929      2.00000
    264      -2.3814      2.00000
    265      -2.3792      2.00000
    266      -2.3452      2.00000
    267      -2.2960      2.00000
    268      -2.2735      2.00000
    269      -2.2503      2.00000
    270      -2.2092      2.00000
    271      -2.1857      2.00000
    272      -2.1558      2.00000
    273      -2.0565      2.00000
    274      -1.9485      2.00000
    275      -1.5574      2.00000
    276      -1.2406      2.00000
    277      -1.2085      2.00000
    278      -1.1192      2.00000
    279      -1.1042      2.00000
    280      -1.0696      2.00000
    281      -1.0279      2.00000
    282      -0.9941      2.00000
    283      -0.9514      2.00000
    284      -0.9332      2.00000
    285      -0.8950      2.00000
    286      -0.8559      2.00000
    287      -0.8388      2.00000
    288      -0.8320      2.00000
    289      -0.8092      2.00000
    290      -0.7787      2.00000
    291      -0.7683      2.00000
    292      -0.7547      2.00000
    293      -0.7242      2.00000
    294      -0.7079      2.00000
    295      -0.7021      2.00000
    296      -0.6838      2.00000
    297      -0.6807      2.00000
    298      -0.6737      2.00000
    299      -0.6344      2.00000
    300      -0.6269      2.00000
    301      -0.6235      2.00000
    302      -0.5969      2.00000
    303      -0.5812      2.00000
    304      -0.5659      2.00000
    305      -0.5437      2.00000
    306      -0.5189      2.00000
    307      -0.5068      2.00000
    308      -0.4982      2.00000
    309      -0.4812      2.00000
    310      -0.4710      2.00000
    311      -0.4547      2.00000
    312      -0.4288      2.00000
    313      -0.4182      2.00000
    314      -0.4078      2.00000
    315      -0.3913      2.00000
    316      -0.3711      2.00000
    317      -0.3629      2.00000
    318      -0.3398      2.00000
    319      -0.3242      2.00000
    320      -0.3161      2.00000
    321      -0.3075      2.00000
    322      -0.2788      2.00000
    323      -0.2623      2.00000
    324      -0.2496      2.00000
    325      -0.2256      2.00000
    326      -0.2091      2.00000
    327      -0.1965      2.00000
    328      -0.1769      2.00000
    329      -0.1566      2.00000
    330      -0.1419      2.00000
    331      -0.1233      2.00000
    332      -0.1014      2.00000
    333      -0.0866      2.00000
    334      -0.0607      2.00000
    335      -0.0493      2.00000
    336      -0.0416      2.00000
    337      -0.0373      2.00000
    338      -0.0049      2.00000
    339       0.0020      2.00000
    340       0.0233      2.00000
    341       0.0538      2.00000
    342       0.0788      2.00000
    343       0.0970      2.00000
    344       0.1073      2.00000
    345       0.1302      2.00000
    346       0.1429      2.00000
    347       0.1550      2.00000
    348       0.1627      2.00000
    349       0.1952      2.00000
    350       0.2096      2.00000
    351       0.2347      2.00000
    352       0.2799      2.00000
    353       0.3112      2.00000
    354       0.3193      2.00000
    355       0.3458      2.00000
    356       0.3839      2.00000
    357       0.3992      2.00000
    358       0.4261      2.00000
    359       0.4449      2.00000
    360       0.4769      2.00000
    361       0.5568      2.00000
    362       0.5769      2.00000
    363       0.6359      2.00000
    364       0.6535      2.00000
    365       0.6670      2.00000
    366       0.6823      2.00000
    367       0.7056      2.00000
    368       0.7811      2.00000
    369       0.8047      2.00000
    370       0.8381      2.00000
    371       0.8895      2.00000
    372       0.9288      2.00000
    373       0.9546      2.00000
    374       0.9581      2.00000
    375       0.9935      2.00000
    376       0.9995      2.00000
    377       1.0251      2.00000
    378       1.0375      2.00000
    379       1.0499      2.00000
    380       1.0851      2.00000
    381       1.0949      2.00000
    382       1.1261      2.00000
    383       1.1334      2.00000
    384       1.1469      2.00000
    385       1.1629      2.00000
    386       1.1808      2.00000
    387       1.1813      2.00000
    388       1.1976      2.00000
    389       1.2326      2.00000
    390       1.2494      2.00000
    391       1.2557      2.00000
    392       1.2741      2.00000
    393       1.2871      2.00000
    394       1.3012      2.00000
    395       1.3102      2.00000
    396       1.3344      2.00000
    397       1.3438      2.00000
    398       1.3513      2.00000
    399       1.3698      2.00000
    400       1.3799      2.00000
    401       1.3833      2.00000
    402       1.3982      2.00000
    403       1.4089      2.00000
    404       1.4247      2.00000
    405       1.4467      2.00000
    406       1.4620      2.00000
    407       1.4705      2.00000
    408       1.4780      2.00000
    409       1.4902      2.00000
    410       1.5074      2.00000
    411       1.5311      2.00000
    412       1.5450      2.00000
    413       1.5722      2.00000
    414       1.5899      2.00000
    415       1.6094      2.00000
    416       1.6274      2.00000
    417       1.6334      2.00000
    418       1.6455      2.00000
    419       1.6669      2.00000
    420       1.6746      2.00000
    421       1.6933      2.00000
    422       1.7239      2.00000
    423       1.7532      2.00000
    424       1.7602      2.00000
    425       1.8562      2.00000
    426       1.8755      2.00000
    427       1.8918      2.00000
    428       1.9229      2.00000
    429       2.0009      2.00000
    430       2.9336      2.00000
    431       2.9879      2.00000
    432       3.1204      2.00000
    433       7.5287      0.00000
    434       8.0123      0.00000
    435       8.0442      0.00000
    436       8.0871      0.00000
    437       8.2843      0.00000
    438       8.3175      0.00000
    439       8.3284      0.00000
    440       8.3584      0.00000
    441       8.3899      0.00000
    442       8.4429      0.00000
    443       8.4909      0.00000
    444       8.5002      0.00000
    445       8.5438      0.00000
    446       8.5576      0.00000
    447       8.6069      0.00000
    448       8.6246      0.00000
    449       8.6689      0.00000
    450       8.6915      0.00000
    451       8.7277      0.00000
    452       8.7592      0.00000
    453       8.7671      0.00000
    454       8.7800      0.00000
    455       8.8058      0.00000
    456       8.8085      0.00000
    457       8.8397      0.00000
    458       8.8467      0.00000
    459       8.8760      0.00000
    460       8.8789      0.00000
    461       8.9159      0.00000
    462       8.9481      0.00000
    463       8.9630      0.00000
    464       8.9828      0.00000
    465       9.0134      0.00000
    466       9.0220      0.00000
    467       9.0507      0.00000
    468       9.0732      0.00000
    469       9.0849      0.00000
    470       9.1060      0.00000
    471       9.1252      0.00000
    472       9.1376      0.00000
    473       9.1582      0.00000
    474       9.1764      0.00000
    475       9.1881      0.00000
    476       9.1970      0.00000
    477       9.2253      0.00000
    478       9.2362      0.00000
    479       9.2405      0.00000
    480       9.2595      0.00000
    481       9.2673      0.00000
    482       9.2721      0.00000
    483       9.2949      0.00000
    484       9.2997      0.00000
    485       9.3074      0.00000
    486       9.3233      0.00000
    487       9.3310      0.00000
    488       9.3495      0.00000
    489       9.3650      0.00000
    490       9.3741      0.00000
    491       9.3953      0.00000
    492       9.4176      0.00000
    493       9.4275      0.00000
    494       9.4435      0.00000
    495       9.4695      0.00000
    496       9.4889      0.00000
    497       9.5045      0.00000
    498       9.5228      0.00000
    499       9.5508      0.00000
    500       9.5689      0.00000
    501       9.5923      0.00000
    502       9.6142      0.00000
    503       9.6282      0.00000
    504       9.6452      0.00000
    505       9.6549      0.00000
    506       9.6730      0.00000
    507       9.7036      0.00000
    508       9.7214      0.00000
    509       9.7445      0.00000
    510       9.7687      0.00000
    511       9.7748      0.00000
    512       9.7995      0.00000
    513       9.8082      0.00000
    514       9.8369      0.00000
    515       9.8576      0.00000
    516       9.9003      0.00000
    517       9.9174      0.00000
    518       9.9506      0.00000
    519       9.9777      0.00000
    520      10.0422      0.00000
    521      10.0604      0.00000
    522      10.1059      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
 12.401 -15.106   0.022  -0.068  -0.043  -0.028   0.085   0.055
-15.106  18.422  -0.028   0.086   0.055   0.036  -0.109  -0.070
  0.022  -0.028  -8.600   0.026   0.020  10.354  -0.035  -0.027
 -0.068   0.086   0.026  -8.677  -0.053  -0.035  10.457   0.071
 -0.043   0.055   0.020  -0.053  -8.630  -0.027   0.071  10.395
 -0.028   0.036  10.354  -0.035  -0.027 -12.319   0.047   0.036
  0.085  -0.109  -0.035  10.457   0.071   0.047 -12.458  -0.096
  0.055  -0.070  -0.027   0.071  10.395   0.036  -0.096 -12.374
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.084   0.259   0.167  -0.036   0.113   0.073
  0.522   0.138  -0.079   0.240   0.155  -0.020   0.062   0.040
 -0.084  -0.079   2.211  -0.039  -0.044   0.263  -0.037  -0.031
  0.259   0.240  -0.039   2.380   0.113  -0.036   0.379   0.080
  0.167   0.155  -0.044   0.113   2.264  -0.031   0.080   0.306
 -0.036  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.113   0.062  -0.037   0.379   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.306  -0.009   0.024   0.048


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


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

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3154.02173  3154.02173  3154.02173
  Ewald  -16760.82460-16760.80768-15978.05876    -0.01316     0.00184    -0.00216
  Hartree  5661.36076  5661.37302  5985.67448    -0.00785     0.00097    -0.00200
  E(xc)   -4053.55616 -4053.55626 -4049.45291    -0.00014     0.00000    -0.00001
  Local   -2152.46895 -2152.50162 -3186.94114     0.01798    -0.00279     0.00424
  n-local -2180.24675 -2180.24642 -2191.51442     0.00188     0.00004     0.00013
  augment  1163.71914  1163.72141  1163.09641     0.00033    -0.00001    -0.00003
  Kinetic 15132.47577 15132.47494 15064.23044    -0.00023    -0.00012    -0.00021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.51907   -35.52089   -38.94417    -0.00119    -0.00006    -0.00005
  in kB     -34.73314   -34.73492   -38.08246    -0.00116    -0.00006    -0.00005
  external pressure =      -35.85 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.925E+02 0.747E+01 0.112E+03   -.110E+03 0.163E+01 -.140E+03   0.177E+02 -.907E+01 0.276E+02   0.135E-03 0.165E-04 0.156E-03
   0.937E+02 0.285E+01 0.105E+03   -.111E+03 0.688E+01 -.132E+03   0.170E+02 -.971E+01 0.267E+02   0.112E-03 -.104E-04 0.105E-03
   0.738E+02 -.300E+01 0.922E+02   -.893E+02 0.137E+02 -.120E+03   0.154E+02 -.107E+02 0.274E+02   0.487E-04 0.177E-04 -.101E-05
   -.896E+02 -.219E+01 -.101E+03   0.106E+03 -.817E+01 0.129E+03   -.166E+02 0.103E+02 -.276E+02   -.101E-03 -.867E-05 -.173E-03
   -.733E+02 -.100E+01 -.118E+03   0.896E+02 -.927E+01 0.147E+03   -.162E+02 0.102E+02 -.286E+02   -.468E-04 -.333E-04 -.885E-05
   -.838E+02 0.505E+01 -.963E+02   0.989E+02 -.164E+02 0.124E+03   -.151E+02 0.113E+02 -.271E+02   -.130E-03 0.182E-04 -.185E-03
   -.527E+02 0.764E+02 0.112E+03   0.537E+02 -.963E+02 -.140E+03   -.975E+00 0.198E+02 0.276E+02   -.789E-04 0.107E-03 0.155E-03
   -.493E+02 0.797E+02 0.105E+03   0.494E+02 -.993E+02 -.132E+03   -.734E-01 0.195E+02 0.267E+02   -.491E-04 0.112E-03 0.109E-03
   -.343E+02 0.654E+02 0.922E+02   0.327E+02 -.842E+02 -.120E+03   0.157E+01 0.187E+02 0.274E+02   -.354E-04 0.360E-04 -.659E-05
   0.467E+02 -.765E+02 -.101E+03   -.461E+02 0.961E+02 0.129E+03   -.639E+00 -.196E+02 -.276E+02   0.508E-04 -.876E-04 -.171E-03
   0.375E+02 -.630E+02 -.118E+03   -.368E+02 0.822E+02 0.147E+03   -.761E+00 -.192E+02 -.286E+02   0.465E-04 -.245E-04 -.116E-04
   0.375E+02 -.751E+02 -.963E+02   -.353E+02 0.939E+02 0.124E+03   -.225E+01 -.187E+02 -.271E+02   0.482E-04 -.119E-03 -.177E-03
   -.398E+02 -.839E+02 0.112E+03   0.565E+02 0.947E+02 -.140E+03   -.167E+02 -.108E+02 0.276E+02   -.528E-04 -.127E-03 0.157E-03
   -.444E+02 -.826E+02 0.105E+03   0.613E+02 0.924E+02 -.132E+03   -.169E+02 -.983E+01 0.267E+02   -.672E-04 -.975E-04 0.106E-03
   -.395E+02 -.624E+02 0.922E+02   0.565E+02 0.704E+02 -.120E+03   -.170E+02 -.801E+01 0.274E+02   -.107E-04 -.496E-04 0.391E-06
   0.429E+02 0.787E+02 -.101E+03   -.602E+02 -.879E+02 0.129E+03   0.173E+02 0.923E+01 -.276E+02   0.435E-04 0.872E-04 -.178E-03
   0.358E+02 0.640E+02 -.118E+03   -.528E+02 -.729E+02 0.147E+03   0.170E+02 0.893E+01 -.286E+02   -.349E-05 0.600E-04 -.214E-05
   0.463E+02 0.700E+02 -.963E+02   -.637E+02 -.775E+02 0.124E+03   0.174E+02 0.742E+01 -.271E+02   0.821E-04 0.996E-04 -.177E-03
   -.954E+02 -.500E+01 0.107E+03   0.113E+03 -.431E+01 -.134E+03   -.176E+02 0.929E+01 0.270E+02   -.119E-03 -.172E-04 0.142E-03
   -.950E+02 -.244E+01 0.101E+03   0.113E+03 -.714E+01 -.127E+03   -.175E+02 0.956E+01 0.260E+02   -.107E-03 -.283E-04 0.380E-03
   -.996E+02 -.924E+01 0.111E+03   0.118E+03 0.106E+01 -.139E+03   -.187E+02 0.815E+01 0.280E+02   -.123E-03 -.296E-04 -.178E-03
   0.901E+02 0.653E+00 -.987E+02   -.107E+03 0.985E+01 0.126E+03   0.165E+02 -.105E+02 -.271E+02   0.107E-03 -.959E-05 -.131E-04
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 -----------------------------------------------------------------------------------------------
   -.610E-03 0.430E-03 -.118E+03   0.210E-12 -.192E-12 0.398E-12   0.550E-03 -.419E-03 0.118E+03   0.142E-04 -.346E-04 0.429E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83610      0.67600      0.43224        -0.054993      0.021914     -0.100745
      2.85393      0.69554      7.33021        -0.055181      0.022679     -0.100809
      3.00607      0.73284     14.20671        -0.044073      0.030578     -0.107507
      1.88349      7.55483      6.38051         0.037094     -0.027348      0.100237
      1.85578      7.54975     13.28346         0.039964     -0.026103      0.104069
      1.82341      7.51970     20.22877         0.030661     -0.028980      0.109545
      7.54867      2.11813      0.43224         0.008517     -0.058585     -0.100727
      7.52283      2.12380      7.33021         0.007946     -0.059093     -0.100773
      7.41445      2.23692     14.20670        -0.004422     -0.053464     -0.107502
     -2.70834      6.12616      6.38051         0.005132      0.045782      0.100233
     -2.69010      6.10470     13.28346         0.002643      0.047657      0.104083
     -2.64787      6.09168     20.22878         0.009744      0.041072      0.109481
      3.94346      5.47828      0.43224         0.046497      0.036659     -0.100754
      3.95147      5.45307      7.33021         0.047236      0.036382     -0.100785
      3.90770      5.30265     14.20670         0.048519      0.022916     -0.107510
      0.82484      2.86384      6.38051        -0.042206     -0.018439      0.100248
      0.83431      2.89038     13.28346        -0.042581     -0.021567      0.104065
      0.82447      2.93345     20.22878        -0.040464     -0.012093      0.109488
      1.93836      7.59261      3.88312         0.054517     -0.021190     -0.098348
      1.92651      7.58910     10.78413         0.059853     -0.021306     -0.100287
      1.99978      7.62865     17.73851         0.065025     -0.023575     -0.078753
      2.89490      0.72022      2.93042        -0.041040      0.025694      0.101060
      2.87121      0.70224      9.82945        -0.040409      0.027728      0.091934
      2.87687      0.66448     16.71326        -0.066108      0.026771      0.085962
     -2.76850      6.15477      3.88312        -0.008910      0.057830     -0.098353
     -2.75954      6.14627     10.78413        -0.011477      0.062490     -0.100294
     -2.83041      6.18994     17.73851        -0.012114      0.068104     -0.078747
      7.48097      2.14693      2.93042        -0.001706     -0.048374      0.101031
      7.50839      2.13542      9.82945        -0.003807     -0.048819      0.091918
      7.53826      2.15920     16.71326         0.009879     -0.070616      0.085955
      0.83014      2.79743      3.88312        -0.045632     -0.036617     -0.098345
      0.83302      2.80945     10.78412        -0.048371     -0.041184     -0.100290
      0.83063      2.72623     17.73851        -0.052915     -0.044527     -0.078738
      3.95237      5.40525      2.93042         0.042746      0.022682      0.101068
      3.94863      5.43476      9.82945         0.044186      0.021105      0.091917
      3.91310      5.44874     16.71325         0.056223      0.043886      0.085974
     -0.85405      4.03196      1.68152         0.077931      0.073970      0.006191
     -0.84983      4.02681      8.56860         0.078350      0.073659     -0.001557
     -0.87635      4.06904     15.47190         0.084590      0.079154     -0.005327
      5.62877      4.24165      5.13062        -0.078421     -0.074266      0.000255
      5.63393      4.23610     12.02511        -0.078759     -0.076035      0.001619
      5.61512      4.25424     18.97765        -0.079355     -0.073913      0.011195
      1.71131      5.51677      1.68152        -0.103022      0.030535      0.006189
      1.71367      5.52303      8.56860        -0.102964      0.031012     -0.001557
      1.69036      5.47895     15.47190        -0.110833      0.033671     -0.005328
      3.06440      2.75384      5.13061         0.103532     -0.030782      0.000264
      3.06662      2.76108     12.02511         0.105194     -0.030168      0.001602
      3.06031      2.73571     18.97765         0.103704     -0.031741      0.011194
     -0.85724      6.99606      1.68152         0.025041     -0.104470      0.006190
     -0.86384      6.99498      8.56860         0.024569     -0.104578     -0.001561
     -0.81400      6.99684     15.47190         0.026281     -0.112852     -0.005341
      5.63506      1.27692      5.13061        -0.025084      0.105029      0.000258
      5.62767      1.27523     12.02512        -0.026451      0.106211      0.001618
      5.65278      1.28245     18.97765        -0.024324      0.105651      0.011196
      5.01651      1.03557      1.64501         0.108339      0.046494     -0.001145
      5.01477      1.03267      8.56495         0.108108      0.044690     -0.003674
      5.08163      1.03345     15.56140         0.105291      0.049505      0.014108
     -0.24090      7.23856      5.09188        -0.108779     -0.044582     -0.005078
     -0.25714      7.23809     11.97426        -0.107719     -0.049747     -0.009763
     -0.24248      7.25164     18.85907        -0.106145     -0.040197     -0.013577
      6.14709      3.82665      1.64502        -0.094468      0.070551     -0.001185
      6.15045      3.82659      8.56495        -0.092756      0.071284     -0.003679
      6.11635      3.88410     15.56140        -0.095569      0.066458      0.014119
     -1.37226      4.44450      5.09188         0.093003     -0.071908     -0.005082
     -1.36373      4.43068     11.97426         0.096949     -0.068413     -0.009774
     -1.38279      4.43659     18.85907         0.087872     -0.071832     -0.013580
      3.16465      3.41020      1.64501        -0.013908     -0.117085     -0.001147
      3.16301      3.41316      8.56495        -0.015366     -0.115994     -0.003671
      3.13025      3.35487     15.56141        -0.009773     -0.115990      0.014127
      1.61315      4.86175      5.09188         0.015782      0.116501     -0.005079
      1.62087      4.87605     11.97426         0.010775      0.118150     -0.009777
      1.62528      4.85658     18.85906         0.018240      0.112030     -0.013581
      4.77608      8.27241      1.90237         0.000002      0.000012      0.013699
      0.00000      0.00000      8.79735        -0.000001     -0.000001      0.009153
      9.55215      0.00000     15.15615         0.000002      0.000014     -0.036544
     -0.00000      0.00000      5.36219         0.000000      0.000003      0.012390
     -0.00000      0.00000     12.31766        -0.000001      0.000009      0.060483
      0.00000      0.00000     19.33125         0.000002      0.000003      0.024129
      1.19774      2.08014      1.64089        -0.001809      0.005419     -0.001724
      1.19997      2.07542      8.59319        -0.001801      0.004789      0.003151
      1.12882      1.89255     15.45083        -0.011366     -0.000502     -0.001736
      3.57809      6.19646      5.11922         0.002647     -0.003837     -0.000002
      3.59005      6.23306     12.07725         0.005879     -0.001946      0.004785
      3.59843      6.22741     18.89714         0.001384     -0.000448     -0.007646
      2.37575      8.26961      1.64089        -0.003783     -0.004286     -0.001714
      7.15481      0.00149      8.59319        -0.003256     -0.003940      0.003150
      7.34875      0.03131     15.45083         0.006117     -0.009574     -0.001744
      2.39682      0.00049      5.11922         0.001999      0.004201     -0.000010
     -2.41693      8.26496     12.07725        -0.001256      0.006054      0.004781
      2.35986      0.00263     18.89714        -0.000303      0.001420     -0.007644
     -3.57350      6.19507      1.64089         0.005610     -0.001136     -0.001715
      5.97346      6.19550      8.59319         0.005051     -0.000843      0.003148
      5.85066      6.34855     15.45083         0.005242      0.010105     -0.001718
      8.35332      2.07546      5.11922        -0.004650     -0.000379      0.000007
     -1.17312      2.04681     12.07725        -0.004606     -0.004120      0.004788
      8.36995      2.04238     18.89714        -0.001075     -0.000983     -0.007651
     -0.00000      5.51494      6.85837        -0.000007      0.000002      0.007982
      0.00000      5.51494     13.75794         0.000002      0.000004      0.014838
     -0.00000      5.51493     20.62969         0.000009      0.000012      0.003077
      4.77608      2.75747      6.85124         0.000013      0.000012     -0.000488
      4.77608      2.75748     13.78959        -0.000014     -0.000016     -0.004565
      4.77608      2.75747     20.64438         0.000021      0.000010     -0.007604
      4.77608      2.75747      3.39434         0.000013     -0.000001      0.005962
      4.77608      2.75747     10.34550         0.000004      0.000005      0.015266
      4.77608      2.75747     17.22527         0.000007      0.000010     -0.004691
      0.00000      5.51494      3.36489        -0.000007     -0.000009     -0.007148
      0.00000      5.51494     10.29754        -0.000008     -0.000000      0.004349
      0.00000      5.51494     17.14162         0.000002      0.000006     -0.013451
      3.66743      0.25034      1.66886        -0.002963     -0.008366     -0.000018
      3.66401      0.25066      8.58062        -0.003437     -0.007459      0.002193
      3.73792      0.25338     15.48805        -0.000263     -0.007458      0.006344
      1.10861      8.02187      5.12236         0.001990      0.007849      0.000461
      1.09159      8.01987     12.02404        -0.000224      0.008010     -0.000696
      1.11141      8.02352     18.94138         0.003800      0.007355     -0.004583
      7.50165      3.05090      1.66886         0.008718      0.001643      0.000007
      7.50307      3.04780      8.58062         0.008114      0.000598      0.002177
      7.46376      3.11045     15.48806         0.006621      0.003495      0.006314
     -2.72537      5.22156      5.12236        -0.007804     -0.002214      0.000464
     -2.71514      5.20783     12.02403        -0.006827     -0.004207     -0.000707
     -2.72820      5.22316     18.94138        -0.008269     -0.000419     -0.004564
      3.15917      4.97115      1.66885        -0.005759      0.006750     -0.000015
      3.16115      4.97396      8.58062        -0.004567      0.006735      0.002169
      3.12655      4.90859     15.48806        -0.006348      0.003958      0.006314
      1.61676      3.30139      5.12236         0.005808     -0.005640      0.000453
      1.62354      3.31712     12.02403         0.007055     -0.003807     -0.000637
      1.61679      3.29814     18.94138         0.004463     -0.006952     -0.004588
      4.77608      8.27241      6.34131        -0.000001     -0.000001     -0.016001
     -0.00000      0.00000     13.33941        -0.000003      0.000003     -0.033704
      9.55216      0.00000     20.30862         0.000000      0.000002     -0.009567
      4.77608      8.27241      2.88070         0.000001      0.000002     -0.017153
     -4.77608      8.27241      9.77789         0.000001      0.000002     -0.020672
 -----------------------------------------------------------------------------------
    total drift:                               -0.000047     -0.000023     -0.017160


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -925.99231972 eV

  energy  without entropy=     -925.99231972  energy(sigma->0) =     -925.99231972
 


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


    POTLOK:  cpu time    0.04: real time    0.05


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


 stress matrix after NEB project (eV)
    -35.51907     -0.00119     -0.00005
     -0.00119    -35.52089     -0.00006
     -0.00005     -0.00006    -38.94417
  FORCES: max atom, RMS     0.120156    0.084707
  FORCE total and by dimension    0.969516    0.118150
  Stress total and by dimension   63.560889   38.944175
 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   :      61173.38 KBytes
  max/ min on nodes  :       5728.23       4776.22

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   44.85: real time   45.19


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.78: 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    1.88

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.7493567E-02  (-0.1996934E+00)
 number of electron     864.0000105 magnetization 
 augmentation part      122.8097511 magnetization 

 Broyden mixing:
  rms(total) = 0.11495E+00    rms(broyden)= 0.11492E+00
  rms(prec ) = 0.11541E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49520.03337258
  -Hartree energ DENC   =    -17295.31687659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88314571
  PAW double counting   =    102486.32094543  -102481.94696844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8031.13606410
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -925.99981250 eV

  energy without entropy =     -925.99981250  energy(sigma->0) =     -925.99981250


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




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


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

 eigenvalue-minimisations  :  4178
 total energy-change (2. order) :-0.3631974E-02  (-0.5991229E-02)
 number of electron     864.0000105 magnetization 
 augmentation part      122.8225162 magnetization 

 Broyden mixing:
  rms(total) = 0.20914E-01    rms(broyden)= 0.20853E-01
  rms(prec ) = 0.21932E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1216
  1.1216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49520.03337258
  -Hartree energ DENC   =    -17291.38928745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61038813
  PAW double counting   =    102028.69005459  -102024.30979251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.80081272
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00344447 eV

  energy without entropy =     -926.00344447  energy(sigma->0) =     -926.00344447


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




----------------------------------------- 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    0.71: real time    0.72
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.26

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) : 0.1343597E-02  (-0.2737890E-03)
 number of electron     864.0000105 magnetization 
 augmentation part      122.8137178 magnetization 

 Broyden mixing:
  rms(total) = 0.88282E-02    rms(broyden)= 0.88163E-02
  rms(prec ) = 0.92330E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4182
  1.0303  1.8062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49520.03337258
  -Hartree energ DENC   =    -17291.12588180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61417187
  PAW double counting   =    101951.62144041  -101947.16014576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.14769109
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00210087 eV

  energy without entropy =     -926.00210087  energy(sigma->0) =     -926.00210087


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




----------------------------------------- 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  :  4468
 total energy-change (2. order) : 0.1193086E-03  (-0.1535670E-03)
 number of electron     864.0000105 magnetization 
 augmentation part      122.8045152 magnetization 

 Broyden mixing:
  rms(total) = 0.39185E-02    rms(broyden)= 0.39133E-02
  rms(prec ) = 0.40096E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5102
  1.2270  1.2270  2.0766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49520.03337258
  -Hartree energ DENC   =    -17291.01778258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62126644
  PAW double counting   =    101898.36162607  -101893.80155122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.36154577
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00198156 eV

  energy without entropy =     -926.00198156  energy(sigma->0) =     -926.00198156


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




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


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

 eigenvalue-minimisations  :  5037
 total energy-change (2. order) : 0.1132832E-04  (-0.1030693E-04)
 number of electron     864.0000105 magnetization 
 augmentation part      122.8064584 magnetization 

 Broyden mixing:
  rms(total) = 0.12408E-02    rms(broyden)= 0.12400E-02
  rms(prec ) = 0.12845E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4533
  2.3547  1.6124  1.0809  0.7650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49520.03337258
  -Hartree energ DENC   =    -17290.75795183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60023700
  PAW double counting   =    101870.62861078  -101866.02283363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.64603806
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00197024 eV

  energy without entropy =     -926.00197024  energy(sigma->0) =     -926.00197024


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




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


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

 eigenvalue-minimisations  :  5045
 total energy-change (2. order) :-0.3477122E-05  (-0.2547554E-05)
 number of electron     864.0000105 magnetization 
 augmentation part      122.8074166 magnetization 

 Broyden mixing:
  rms(total) = 0.93446E-03    rms(broyden)= 0.93438E-03
  rms(prec ) = 0.96686E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4420
  2.2644  1.5993  0.9992  1.1736  1.1736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49520.03337258
  -Hartree energ DENC   =    -17290.81113937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60252357
  PAW double counting   =    101861.40441572  -101856.77954619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.61423295
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00197371 eV

  energy without entropy =     -926.00197371  energy(sigma->0) =     -926.00197371


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.11: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.40: real time    1.40

 eigenvalue-minimisations  :  4631
 total energy-change (2. order) : 0.9109790E-06  (-0.1334232E-05)
 number of electron     864.0000105 magnetization 
 augmentation part      122.8061637 magnetization 

 Broyden mixing:
  rms(total) = 0.24616E-03    rms(broyden)= 0.24585E-03
  rms(prec ) = 0.25355E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4986
  2.4156  2.1758  0.9496  1.0523  1.1993  1.1993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49520.03337258
  -Hartree energ DENC   =    -17290.93387870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61143655
  PAW double counting   =    101864.15634642  -101859.52778694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.50409564
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00197280 eV

  energy without entropy =     -926.00197280  energy(sigma->0) =     -926.00197280


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




----------------------------------------- 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    0.63: real time    0.63
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.18

 eigenvalue-minimisations  :  3202
 total energy-change (2. order) :-0.1078399E-05  (-0.4084787E-06)
 number of electron     864.0000105 magnetization 
 augmentation part      122.8065702 magnetization 

 Broyden mixing:
  rms(total) = 0.25118E-03    rms(broyden)= 0.25116E-03
  rms(prec ) = 0.26356E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5384
  2.9247  2.1099  1.3258  1.3258  1.2037  0.9396  0.9396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49520.03337258
  -Hartree energ DENC   =    -17290.90328886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60869715
  PAW double counting   =    101863.09578616  -101858.45968656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.53948726
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00197388 eV

  energy without entropy =     -926.00197388  energy(sigma->0) =     -926.00197388


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




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


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

 eigenvalue-minimisations  :  2639
 total energy-change (2. order) : 0.1669541E-06  (-0.1180313E-06)
 number of electron     864.0000105 magnetization 
 augmentation part      122.8065702 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49520.03337258
  -Hartree energ DENC   =    -17290.90648111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60905614
  PAW double counting   =    101863.80045837  -101859.16021189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.54080072
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00197371 eV

  energy without entropy =     -926.00197371  energy(sigma->0) =     -926.00197371


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




 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 -71.6681       2 -71.6767       3 -71.2478       4 -71.7220       5 -71.3206
       6 -71.5225       7 -71.6681       8 -71.6767       9 -71.2478      10 -71.7220
      11 -71.3206      12 -71.5225      13 -71.6681      14 -71.6767      15 -71.2478
      16 -71.7220      17 -71.3206      18 -71.5225      19 -71.7570      20 -71.4457
      21 -71.4290      22 -71.6941      23 -71.5660      24 -71.2744      25 -71.7570
      26 -71.4457      27 -71.4289      28 -71.6941      29 -71.5660      30 -71.2744
      31 -71.7570      32 -71.4457      33 -71.4290      34 -71.6941      35 -71.5660
      36 -71.2744      37 -71.9099      38 -71.8711      39 -71.4658      40 -71.9745
      41 -71.6068      42 -71.7501      43 -71.9099      44 -71.8711      45 -71.4658
      46 -71.9745      47 -71.6068      48 -71.7501      49 -71.9099      50 -71.8711
      51 -71.4658      52 -71.9745      53 -71.6068      54 -71.7501      55 -71.9117
      56 -71.8565      57 -71.3737      58 -71.9651      59 -71.5904      60 -71.7126
      61 -71.9117      62 -71.8565      63 -71.3737      64 -71.9651      65 -71.5904
      66 -71.7126      67 -71.9118      68 -71.8565      69 -71.3737      70 -71.9652
      71 -71.5904      72 -71.7126      73 -71.4261      74 -71.3230      75 -68.7080
      76 -71.4490      77 -70.4684      78 -71.1191      79 -44.8438      80 -44.7593
      81 -43.9448      82 -44.8836      83 -44.4814      84 -44.6546      85 -44.8438
      86 -44.7593      87 -43.9448      88 -44.8836      89 -44.4814      90 -44.6546
      91 -44.8438      92 -44.7593      93 -43.9448      94 -44.8836      95 -44.4814
      96 -44.6546      97 -45.1317      98 -44.6885      99 -45.0906     100 -45.0779
     101 -44.6930     102 -44.9601     103 -45.1534     104 -44.9239     105 -44.7225
     106 -45.0745     107 -44.8385     108 -44.7163     109 -86.7512     110 -86.6985
     111 -86.2971     112 -86.8099     113 -86.4459     114 -86.5613     115 -86.7512
     116 -86.6985     117 -86.2971     118 -86.8099     119 -86.4459     120 -86.5613
     121 -86.7512     122 -86.6985     123 -86.2971     124 -86.8099     125 -86.4459
     126 -86.5613     127 -36.1634     128 -34.1062     129 -35.8318     130 -36.1645
     131 -36.0053
 
 
 
 E-fermi :   3.3531     XC(G=0): -10.0092     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2682      2.00000
      2     -36.2472      2.00000
      3     -36.2028      2.00000
      4     -36.1967      2.00000
      5     -36.1898      2.00000
      6     -36.0839      2.00000
      7     -36.0406      2.00000
      8     -36.0113      2.00000
      9     -36.0087      2.00000
     10     -36.0086      2.00000
     11     -35.9706      2.00000
     12     -35.9680      2.00000
     13     -35.9680      2.00000
     14     -35.9628      2.00000
     15     -35.8882      2.00000
     16     -35.8856      2.00000
     17     -35.8856      2.00000
     18     -35.8456      2.00000
     19     -35.8442      2.00000
     20     -35.8030      2.00000
     21     -35.8026      2.00000
     22     -35.7786      2.00000
     23     -35.7756      2.00000
     24     -35.7756      2.00000
     25     -35.6079      2.00000
     26     -35.6047      2.00000
     27     -35.6046      2.00000
     28     -35.0874      2.00000
     29     -35.0797      2.00000
     30     -35.0797      2.00000
     31     -18.5325      2.00000
     32     -18.4856      2.00000
     33     -18.4856      2.00000
     34     -18.4496      2.00000
     35     -18.3934      2.00000
     36     -18.3934      2.00000
     37     -18.3869      2.00000
     38     -18.3175      2.00000
     39     -18.3175      2.00000
     40     -18.2510      2.00000
     41     -18.1954      2.00000
     42     -18.1954      2.00000
     43     -18.1674      2.00000
     44     -18.0985      2.00000
     45     -18.0985      2.00000
     46     -18.0164      2.00000
     47     -17.9198      2.00000
     48     -17.9198      2.00000
     49     -17.7257      2.00000
     50     -17.5557      2.00000
     51     -17.4957      2.00000
     52     -17.4564      2.00000
     53     -17.4563      2.00000
     54     -17.4402      2.00000
     55     -17.4277      2.00000
     56     -17.3980      2.00000
     57     -17.3980      2.00000
     58     -17.3547      2.00000
     59     -17.3470      2.00000
     60     -17.3470      2.00000
     61     -17.3058      2.00000
     62     -17.3058      2.00000
     63     -17.3044      2.00000
     64     -17.2816      2.00000
     65     -17.2709      2.00000
     66     -17.2709      2.00000
     67     -17.2436      2.00000
     68     -17.2347      2.00000
     69     -17.2326      2.00000
     70     -17.2326      2.00000
     71     -17.2035      2.00000
     72     -17.2035      2.00000
     73     -17.1950      2.00000
     74     -17.1517      2.00000
     75     -17.1517      2.00000
     76     -17.1486      2.00000
     77     -17.1380      2.00000
     78     -17.1380      2.00000
     79     -17.1376      2.00000
     80     -17.1101      2.00000
     81     -17.1101      2.00000
     82     -17.1039      2.00000
     83     -17.0954      2.00000
     84     -17.0954      2.00000
     85     -17.0826      2.00000
     86     -17.0764      2.00000
     87     -17.0764      2.00000
     88     -17.0545      2.00000
     89     -17.0545      2.00000
     90     -17.0476      2.00000
     91     -17.0220      2.00000
     92     -17.0220      2.00000
     93     -16.9984      2.00000
     94     -16.9984      2.00000
     95     -16.9957      2.00000
     96     -16.9690      2.00000
     97     -16.9678      2.00000
     98     -16.9678      2.00000
     99     -16.9533      2.00000
    100     -16.9533      2.00000
    101     -16.9449      2.00000
    102     -16.9304      2.00000
    103     -16.9304      2.00000
    104     -16.9203      2.00000
    105     -16.8824      2.00000
    106     -16.8824      2.00000
    107     -16.8711      2.00000
    108     -16.8711      2.00000
    109     -16.8667      2.00000
    110     -16.8530      2.00000
    111     -16.8407      2.00000
    112     -16.8407      2.00000
    113     -16.8202      2.00000
    114     -16.8130      2.00000
    115     -16.8130      2.00000
    116     -16.8111      2.00000
    117     -16.7924      2.00000
    118     -16.7924      2.00000
    119     -16.7458      2.00000
    120     -16.7334      2.00000
    121     -16.7334      2.00000
    122     -16.7099      2.00000
    123     -16.7099      2.00000
    124     -16.6459      2.00000
    125     -16.6395      2.00000
    126     -16.6395      2.00000
    127     -16.6087      2.00000
    128     -16.5389      2.00000
    129     -16.5389      2.00000
    130     -16.3732      2.00000
    131     -16.2669      2.00000
    132     -16.2669      2.00000
    133     -16.2549      2.00000
    134     -16.2537      2.00000
    135     -16.2537      2.00000
    136     -16.2111      2.00000
    137     -16.0688      2.00000
    138     -16.0688      2.00000
    139     -15.7442      2.00000
    140     -15.6368      2.00000
    141     -15.6368      2.00000
    142     -15.5536      2.00000
    143     -15.5536      2.00000
    144     -15.5448      2.00000
    145     -15.5118      2.00000
    146     -15.5118      2.00000
    147     -15.5066      2.00000
    148     -15.4510      2.00000
    149     -15.4383      2.00000
    150     -15.4383      2.00000
    151     -15.4224      2.00000
    152     -15.4224      2.00000
    153     -15.4126      2.00000
    154     -15.3791      2.00000
    155     -15.3791      2.00000
    156     -15.3747      2.00000
    157     -15.3528      2.00000
    158     -15.3377      2.00000
    159     -15.3377      2.00000
    160     -15.3152      2.00000
    161     -15.3152      2.00000
    162     -15.3146      2.00000
    163     -15.2791      2.00000
    164     -15.2789      2.00000
    165     -15.2789      2.00000
    166     -15.2380      2.00000
    167     -15.2373      2.00000
    168     -15.2373      2.00000
    169     -15.2001      2.00000
    170     -15.2001      2.00000
    171     -15.1880      2.00000
    172     -15.1753      2.00000
    173     -15.1753      2.00000
    174     -15.1709      2.00000
    175     -15.0996      2.00000
    176     -15.0942      2.00000
    177     -15.0942      2.00000
    178     -15.0650      2.00000
    179     -15.0650      2.00000
    180     -15.0468      2.00000
    181     -15.0353      2.00000
    182     -15.0157      2.00000
    183     -15.0157      2.00000
    184     -15.0087      2.00000
    185     -14.9778      2.00000
    186     -14.9631      2.00000
    187     -14.9631      2.00000
    188     -14.9480      2.00000
    189     -14.8867      2.00000
    190     -14.8562      2.00000
    191     -14.8562      2.00000
    192     -14.8455      2.00000
    193     -14.8244      2.00000
    194     -14.8244      2.00000
    195     -14.8151      2.00000
    196     -14.6969      2.00000
    197     -13.9104      2.00000
    198     -10.8705      2.00000
    199      -5.4823      2.00000
    200      -5.2844      2.00000
    201      -5.1728      2.00000
    202      -5.1721      2.00000
    203      -5.1721      2.00000
    204      -5.0602      2.00000
    205      -5.0602      2.00000
    206      -5.0274      2.00000
    207      -5.0145      2.00000
    208      -5.0145      2.00000
    209      -4.9324      2.00000
    210      -4.8789      2.00000
    211      -4.8789      2.00000
    212      -4.7684      2.00000
    213      -4.7684      2.00000
    214      -4.7068      2.00000
    215      -4.6133      2.00000
    216      -4.6133      2.00000
    217      -3.2834      2.00000
    218      -3.2744      2.00000
    219      -3.2744      2.00000
    220      -3.2601      2.00000
    221      -3.1893      2.00000
    222      -3.1893      2.00000
    223      -3.1437      2.00000
    224      -3.1437      2.00000
    225      -3.1244      2.00000
    226      -3.0901      2.00000
    227      -3.0246      2.00000
    228      -3.0159      2.00000
    229      -3.0159      2.00000
    230      -2.9629      2.00000
    231      -2.9435      2.00000
    232      -2.9435      2.00000
    233      -2.9371      2.00000
    234      -2.8865      2.00000
    235      -2.8767      2.00000
    236      -2.8767      2.00000
    237      -2.8428      2.00000
    238      -2.8141      2.00000
    239      -2.8088      2.00000
    240      -2.8088      2.00000
    241      -2.7939      2.00000
    242      -2.7939      2.00000
    243      -2.7598      2.00000
    244      -2.7039      2.00000
    245      -2.7039      2.00000
    246      -2.6884      2.00000
    247      -2.6784      2.00000
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    249      -2.6717      2.00000
    250      -2.6717      2.00000
    251      -2.6544      2.00000
    252      -2.6055      2.00000
    253      -2.6027      2.00000
    254      -2.6027      2.00000
    255      -2.5847      2.00000
    256      -2.5427      2.00000
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    258      -2.5380      2.00000
    259      -2.5165      2.00000
    260      -2.4784      2.00000
    261      -2.4784      2.00000
    262      -2.4534      2.00000
    263      -2.4534      2.00000
    264      -2.4195      2.00000
    265      -2.3777      2.00000
    266      -2.3777      2.00000
    267      -2.3135      2.00000
    268      -2.2815      2.00000
    269      -2.2659      2.00000
    270      -2.2659      2.00000
    271      -2.2109      2.00000
    272      -2.1936      2.00000
    273      -2.1936      2.00000
    274      -1.9488      2.00000
    275      -1.5655      2.00000
    276      -1.3004      2.00000
    277      -1.2783      2.00000
    278      -1.1759      2.00000
    279      -1.1112      2.00000
    280      -1.0456      2.00000
    281      -1.0456      2.00000
    282      -0.9846      2.00000
    283      -0.9845      2.00000
    284      -0.9545      2.00000
    285      -0.9389      2.00000
    286      -0.8866      2.00000
    287      -0.8708      2.00000
    288      -0.8255      2.00000
    289      -0.8255      2.00000
    290      -0.8065      2.00000
    291      -0.7384      2.00000
    292      -0.7356      2.00000
    293      -0.7356      2.00000
    294      -0.6920      2.00000
    295      -0.6920      2.00000
    296      -0.6749      2.00000
    297      -0.6749      2.00000
    298      -0.6531      2.00000
    299      -0.6477      2.00000
    300      -0.6477      2.00000
    301      -0.6104      2.00000
    302      -0.5990      2.00000
    303      -0.5990      2.00000
    304      -0.5375      2.00000
    305      -0.5375      2.00000
    306      -0.5162      2.00000
    307      -0.5162      2.00000
    308      -0.4933      2.00000
    309      -0.4933      2.00000
    310      -0.4737      2.00000
    311      -0.4519      2.00000
    312      -0.4290      2.00000
    313      -0.4290      2.00000
    314      -0.3918      2.00000
    315      -0.3812      2.00000
    316      -0.3622      2.00000
    317      -0.3622      2.00000
    318      -0.3447      2.00000
    319      -0.3447      2.00000
    320      -0.3065      2.00000
    321      -0.3065      2.00000
    322      -0.2617      2.00000
    323      -0.2617      2.00000
    324      -0.1871      2.00000
    325      -0.1763      2.00000
    326      -0.1763      2.00000
    327      -0.1341      2.00000
    328      -0.1219      2.00000
    329      -0.1219      2.00000
    330      -0.1013      2.00000
    331      -0.0892      2.00000
    332      -0.0892      2.00000
    333      -0.0479      2.00000
    334      -0.0479      2.00000
    335      -0.0329      2.00000
    336       0.0103      2.00000
    337       0.0171      2.00000
    338       0.0172      2.00000
    339       0.0644      2.00000
    340       0.0644      2.00000
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    499       9.5046      0.00000
    500       9.5229      0.00000
    501       9.5415      0.00000
    502       9.5598      0.00000
    503       9.5666      0.00000
    504       9.5862      0.00000
    505       9.6038      0.00000
    506       9.6317      0.00000
    507       9.6440      0.00000
    508       9.6688      0.00000
    509       9.6816      0.00000
    510       9.6970      0.00000
    511       9.7216      0.00000
    512       9.7418      0.00000
    513       9.7630      0.00000
    514       9.7794      0.00000
    515       9.7923      0.00000
    516       9.8225      0.00000
    517       9.8305      0.00000
    518       9.8609      0.00000
    519       9.8932      0.00000
    520       9.9037      0.00000
    521       9.9161      0.00000
    522       9.9587      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2681      2.00000
      2     -36.2472      2.00000
      3     -36.2028      2.00000
      4     -36.1967      2.00000
      5     -36.1898      2.00000
      6     -36.0839      2.00000
      7     -36.0406      2.00000
      8     -36.0114      2.00000
      9     -36.0086      2.00000
     10     -36.0086      2.00000
     11     -35.9706      2.00000
     12     -35.9680      2.00000
     13     -35.9680      2.00000
     14     -35.9628      2.00000
     15     -35.8883      2.00000
     16     -35.8856      2.00000
     17     -35.8856      2.00000
     18     -35.8455      2.00000
     19     -35.8442      2.00000
     20     -35.8030      2.00000
     21     -35.8026      2.00000
     22     -35.7787      2.00000
     23     -35.7756      2.00000
     24     -35.7755      2.00000
     25     -35.6079      2.00000
     26     -35.6046      2.00000
     27     -35.6046      2.00000
     28     -35.0874      2.00000
     29     -35.0797      2.00000
     30     -35.0797      2.00000
     31     -18.5444      2.00000
     32     -18.4962      2.00000
     33     -18.4757      2.00000
     34     -18.4435      2.00000
     35     -18.4232      2.00000
     36     -18.3931      2.00000
     37     -18.3609      2.00000
     38     -18.3273      2.00000
     39     -18.2914      2.00000
     40     -18.2800      2.00000
     41     -18.2054      2.00000
     42     -18.1908      2.00000
     43     -18.1583      2.00000
     44     -18.1070      2.00000
     45     -18.0689      2.00000
     46     -18.0355      2.00000
     47     -17.9588      2.00000
     48     -17.8945      2.00000
     49     -17.5969      2.00000
     50     -17.5830      2.00000
     51     -17.4962      2.00000
     52     -17.4715      2.00000
     53     -17.4547      2.00000
     54     -17.4364      2.00000
     55     -17.4215      2.00000
     56     -17.3975      2.00000
     57     -17.3892      2.00000
     58     -17.3571      2.00000
     59     -17.3480      2.00000
     60     -17.3386      2.00000
     61     -17.3218      2.00000
     62     -17.3177      2.00000
     63     -17.3008      2.00000
     64     -17.2896      2.00000
     65     -17.2736      2.00000
     66     -17.2618      2.00000
     67     -17.2494      2.00000
     68     -17.2444      2.00000
     69     -17.2273      2.00000
     70     -17.2110      2.00000
     71     -17.2059      2.00000
     72     -17.2024      2.00000
     73     -17.1846      2.00000
     74     -17.1789      2.00000
     75     -17.1745      2.00000
     76     -17.1549      2.00000
     77     -17.1429      2.00000
     78     -17.1378      2.00000
     79     -17.1282      2.00000
     80     -17.1216      2.00000
     81     -17.1059      2.00000
     82     -17.1019      2.00000
     83     -17.0890      2.00000
     84     -17.0878      2.00000
     85     -17.0811      2.00000
     86     -17.0770      2.00000
     87     -17.0644      2.00000
     88     -17.0575      2.00000
     89     -17.0531      2.00000
     90     -17.0442      2.00000
     91     -17.0405      2.00000
     92     -17.0235      2.00000
     93     -17.0034      2.00000
     94     -16.9973      2.00000
     95     -16.9948      2.00000
     96     -16.9808      2.00000
     97     -16.9722      2.00000
     98     -16.9700      2.00000
     99     -16.9577      2.00000
    100     -16.9415      2.00000
    101     -16.9389      2.00000
    102     -16.9277      2.00000
    103     -16.9262      2.00000
    104     -16.9145      2.00000
    105     -16.9075      2.00000
    106     -16.8960      2.00000
    107     -16.8875      2.00000
    108     -16.8775      2.00000
    109     -16.8678      2.00000
    110     -16.8603      2.00000
    111     -16.8450      2.00000
    112     -16.8346      2.00000
    113     -16.8265      2.00000
    114     -16.8244      2.00000
    115     -16.8097      2.00000
    116     -16.8003      2.00000
    117     -16.7960      2.00000
    118     -16.7727      2.00000
    119     -16.7683      2.00000
    120     -16.7308      2.00000
    121     -16.7140      2.00000
    122     -16.6967      2.00000
    123     -16.6769      2.00000
    124     -16.6643      2.00000
    125     -16.6458      2.00000
    126     -16.6439      2.00000
    127     -16.6044      2.00000
    128     -16.5569      2.00000
    129     -16.5366      2.00000
    130     -16.3785      2.00000
    131     -16.2867      2.00000
    132     -16.2674      2.00000
    133     -16.2658      2.00000
    134     -16.2595      2.00000
    135     -16.2498      2.00000
    136     -16.1804      2.00000
    137     -16.0768      2.00000
    138     -16.0382      2.00000
    139     -15.6946      2.00000
    140     -15.6745      2.00000
    141     -15.5971      2.00000
    142     -15.5728      2.00000
    143     -15.5613      2.00000
    144     -15.5469      2.00000
    145     -15.5404      2.00000
    146     -15.5219      2.00000
    147     -15.4944      2.00000
    148     -15.4791      2.00000
    149     -15.4619      2.00000
    150     -15.4453      2.00000
    151     -15.4285      2.00000
    152     -15.4156      2.00000
    153     -15.4008      2.00000
    154     -15.3850      2.00000
    155     -15.3812      2.00000
    156     -15.3679      2.00000
    157     -15.3484      2.00000
    158     -15.3367      2.00000
    159     -15.3305      2.00000
    160     -15.3239      2.00000
    161     -15.3215      2.00000
    162     -15.2977      2.00000
    163     -15.2960      2.00000
    164     -15.2783      2.00000
    165     -15.2551      2.00000
    166     -15.2529      2.00000
    167     -15.2451      2.00000
    168     -15.2240      2.00000
    169     -15.2102      2.00000
    170     -15.1965      2.00000
    171     -15.1829      2.00000
    172     -15.1759      2.00000
    173     -15.1679      2.00000
    174     -15.1565      2.00000
    175     -15.1072      2.00000
    176     -15.1012      2.00000
    177     -15.0901      2.00000
    178     -15.0737      2.00000
    179     -15.0675      2.00000
    180     -15.0495      2.00000
    181     -15.0346      2.00000
    182     -15.0206      2.00000
    183     -15.0083      2.00000
    184     -14.9834      2.00000
    185     -14.9788      2.00000
    186     -14.9685      2.00000
    187     -14.9582      2.00000
    188     -14.9539      2.00000
    189     -14.8839      2.00000
    190     -14.8685      2.00000
    191     -14.8505      2.00000
    192     -14.8376      2.00000
    193     -14.8239      2.00000
    194     -14.8135      2.00000
    195     -14.8048      2.00000
    196     -14.6972      2.00000
    197     -13.9049      2.00000
    198     -10.8687      2.00000
    199      -5.3612      2.00000
    200      -5.2813      2.00000
    201      -5.2058      2.00000
    202      -5.1851      2.00000
    203      -5.1361      2.00000
    204      -5.0997      2.00000
    205      -5.0696      2.00000
    206      -5.0393      2.00000
    207      -5.0132      2.00000
    208      -4.9947      2.00000
    209      -4.9119      2.00000
    210      -4.8969      2.00000
    211      -4.8803      2.00000
    212      -4.7984      2.00000
    213      -4.7734      2.00000
    214      -4.7229      2.00000
    215      -4.6295      2.00000
    216      -4.5736      2.00000
    217      -3.4909      2.00000
    218      -3.4362      2.00000
    219      -3.3619      2.00000
    220      -3.2581      2.00000
    221      -3.2259      2.00000
    222      -3.2100      2.00000
    223      -3.1667      2.00000
    224      -3.1503      2.00000
    225      -3.1184      2.00000
    226      -3.0890      2.00000
    227      -3.0497      2.00000
    228      -3.0438      2.00000
    229      -3.0332      2.00000
    230      -3.0095      2.00000
    231      -2.9846      2.00000
    232      -2.9743      2.00000
    233      -2.9570      2.00000
    234      -2.9502      2.00000
    235      -2.8942      2.00000
    236      -2.8855      2.00000
    237      -2.8537      2.00000
    238      -2.8354      2.00000
    239      -2.8252      2.00000
    240      -2.7986      2.00000
    241      -2.7801      2.00000
    242      -2.7618      2.00000
    243      -2.7479      2.00000
    244      -2.7262      2.00000
    245      -2.7056      2.00000
    246      -2.6929      2.00000
    247      -2.6767      2.00000
    248      -2.6601      2.00000
    249      -2.6431      2.00000
    250      -2.6284      2.00000
    251      -2.6169      2.00000
    252      -2.6044      2.00000
    253      -2.5815      2.00000
    254      -2.5717      2.00000
    255      -2.5605      2.00000
    256      -2.5420      2.00000
    257      -2.5253      2.00000
    258      -2.4985      2.00000
    259      -2.4798      2.00000
    260      -2.4699      2.00000
    261      -2.4387      2.00000
    262      -2.4267      2.00000
    263      -2.3903      2.00000
    264      -2.3782      2.00000
    265      -2.3772      2.00000
    266      -2.3426      2.00000
    267      -2.2950      2.00000
    268      -2.2724      2.00000
    269      -2.2486      2.00000
    270      -2.2079      2.00000
    271      -2.1846      2.00000
    272      -2.1534      2.00000
    273      -2.0556      2.00000
    274      -1.9444      2.00000
    275      -1.5586      2.00000
    276      -1.2345      2.00000
    277      -1.2016      2.00000
    278      -1.1140      2.00000
    279      -1.0985      2.00000
    280      -1.0645      2.00000
    281      -1.0211      2.00000
    282      -0.9876      2.00000
    283      -0.9462      2.00000
    284      -0.9283      2.00000
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    286      -0.8508      2.00000
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    289      -0.8033      2.00000
    290      -0.7749      2.00000
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    292      -0.7487      2.00000
    293      -0.7180      2.00000
    294      -0.7026      2.00000
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    296      -0.6781      2.00000
    297      -0.6750      2.00000
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    300      -0.6212      2.00000
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    305      -0.5379      2.00000
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    310      -0.4659      2.00000
    311      -0.4506      2.00000
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    335      -0.0442      2.00000
    336      -0.0369      2.00000
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    338      -0.0006      2.00000
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    344       0.1125      2.00000
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    376       0.9999      2.00000
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    382       1.1250      2.00000
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    384       1.1452      2.00000
    385       1.1625      2.00000
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    388       1.1951      2.00000
    389       1.2307      2.00000
    390       1.2475      2.00000
    391       1.2531      2.00000
    392       1.2721      2.00000
    393       1.2838      2.00000
    394       1.2984      2.00000
    395       1.3077      2.00000
    396       1.3317      2.00000
    397       1.3422      2.00000
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    411       1.5269      2.00000
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    421       1.6889      2.00000
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    424       1.7552      2.00000
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    429       1.9953      2.00000
    430       2.9376      2.00000
    431       2.9916      2.00000
    432       3.1252      2.00000
    433       7.5355      0.00000
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    447       8.6058      0.00000
    448       8.6278      0.00000
    449       8.6716      0.00000
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    451       8.7280      0.00000
    452       8.7614      0.00000
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    454       8.7809      0.00000
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    475       9.1795      0.00000
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    477       9.2118      0.00000
    478       9.2251      0.00000
    479       9.2323      0.00000
    480       9.2424      0.00000
    481       9.2523      0.00000
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    487       9.3165      0.00000
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    507       9.6480      0.00000
    508       9.6715      0.00000
    509       9.6791      0.00000
    510       9.6870      0.00000
    511       9.7133      0.00000
    512       9.7344      0.00000
    513       9.7554      0.00000
    514       9.7814      0.00000
    515       9.7943      0.00000
    516       9.8130      0.00000
    517       9.8362      0.00000
    518       9.8491      0.00000
    519       9.8677      0.00000
    520       9.8874      0.00000
    521       9.9161      0.00000
    522       9.9586      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
 12.401 -15.107   0.022  -0.068  -0.043  -0.028   0.085   0.054
-15.107  18.423  -0.028   0.086   0.055   0.036  -0.109  -0.069
  0.022  -0.028  -8.600   0.026   0.020  10.355  -0.035  -0.027
 -0.068   0.086   0.026  -8.678  -0.053  -0.035  10.458   0.071
 -0.043   0.055   0.020  -0.053  -8.631  -0.027   0.071  10.396
 -0.028   0.036  10.355  -0.035  -0.027 -12.320   0.047   0.036
  0.085  -0.109  -0.035  10.458   0.071   0.047 -12.459  -0.095
  0.054  -0.069  -0.027   0.071  10.396   0.036  -0.095 -12.375
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.083   0.257   0.166  -0.036   0.113   0.073
  0.521   0.138  -0.079   0.239   0.154  -0.020   0.062   0.040
 -0.083  -0.079   2.209  -0.038  -0.043   0.262  -0.036  -0.031
  0.257   0.239  -0.038   2.376   0.112  -0.036   0.378   0.080
  0.166   0.154  -0.043   0.112   2.261  -0.031   0.080   0.306
 -0.036  -0.020   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.113   0.062  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.306  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.42: real time    0.43
    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  -16775.79478-16775.77553-15968.93077    -0.01182     0.00189    -0.00233
  Hartree  5651.20432  5651.21720  5988.52023    -0.00735     0.00105    -0.00185
  E(xc)   -4052.87664 -4052.87674 -4048.73297    -0.00014     0.00000    -0.00001
  Local   -2127.02015 -2127.05558 -3197.98769     0.01620    -0.00294     0.00418
  n-local -2180.78554 -2180.78507 -2192.10553     0.00219     0.00011     0.00008
  augment  1163.42087  1163.42313  1162.82036     0.00002    -0.00001    -0.00002
  Kinetic 15129.41589 15129.41504 15060.71680    -0.00027    -0.00006    -0.00013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.41431   -38.41583   -41.67784    -0.00116     0.00004    -0.00008
  in kB     -37.56432   -37.56580   -40.75563    -0.00113     0.00004    -0.00008
  external pressure =      -38.63 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
 -----------------------------------------------------------------------------------------------
   0.920E+02 0.765E+01 0.111E+03   -.110E+03 0.141E+01 -.139E+03   0.176E+02 -.906E+01 0.276E+02   0.444E-03 -.187E-03 0.449E-03
   0.931E+02 0.303E+01 0.104E+03   -.110E+03 0.667E+01 -.131E+03   0.169E+02 -.970E+01 0.267E+02   0.437E-03 -.186E-03 0.666E-03
   0.732E+02 -.282E+01 0.911E+02   -.886E+02 0.135E+02 -.119E+03   0.154E+02 -.107E+02 0.274E+02   0.410E-03 -.245E-03 0.652E-03
   -.891E+02 -.237E+01 -.101E+03   0.106E+03 -.796E+01 0.128E+03   -.166E+02 0.103E+02 -.276E+02   -.397E-03 0.201E-03 -.464E-03
   -.727E+02 -.118E+01 -.117E+03   0.889E+02 -.906E+01 0.146E+03   -.162E+02 0.102E+02 -.286E+02   -.404E-03 0.224E-03 -.537E-03
   -.833E+02 0.487E+01 -.953E+02   0.983E+02 -.162E+02 0.122E+03   -.151E+02 0.113E+02 -.270E+02   -.389E-03 0.219E-03 -.740E-03
   -.526E+02 0.758E+02 0.111E+03   0.536E+02 -.956E+02 -.139E+03   -.968E+00 0.198E+02 0.276E+02   -.614E-04 0.479E-03 0.448E-03
   -.492E+02 0.791E+02 0.104E+03   0.493E+02 -.987E+02 -.131E+03   -.689E-01 0.195E+02 0.267E+02   -.584E-04 0.472E-03 0.667E-03
   -.341E+02 0.648E+02 0.911E+02   0.326E+02 -.835E+02 -.119E+03   0.157E+01 0.187E+02 0.274E+02   0.706E-05 0.480E-03 0.657E-03
   0.466E+02 -.759E+02 -.101E+03   -.459E+02 0.955E+02 0.128E+03   -.648E+00 -.195E+02 -.276E+02   0.249E-04 -.446E-03 -.462E-03
   0.374E+02 -.623E+02 -.117E+03   -.366E+02 0.815E+02 0.146E+03   -.767E+00 -.191E+02 -.286E+02   0.103E-04 -.462E-03 -.537E-03
   0.374E+02 -.745E+02 -.953E+02   -.351E+02 0.932E+02 0.122E+03   -.226E+01 -.187E+02 -.270E+02   0.601E-05 -.447E-03 -.740E-03
   -.394E+02 -.835E+02 0.111E+03   0.560E+02 0.942E+02 -.139E+03   -.167E+02 -.107E+02 0.276E+02   -.383E-03 -.292E-03 0.450E-03
   -.439E+02 -.822E+02 0.104E+03   0.608E+02 0.920E+02 -.131E+03   -.169E+02 -.982E+01 0.267E+02   -.377E-03 -.287E-03 0.665E-03
   -.390E+02 -.620E+02 0.911E+02   0.560E+02 0.699E+02 -.119E+03   -.170E+02 -.799E+01 0.274E+02   -.422E-03 -.233E-03 0.658E-03
   0.425E+02 0.783E+02 -.101E+03   -.597E+02 -.875E+02 0.128E+03   0.172E+02 0.921E+01 -.276E+02   0.372E-03 0.244E-03 -.462E-03
   0.353E+02 0.635E+02 -.117E+03   -.523E+02 -.724E+02 0.146E+03   0.170E+02 0.891E+01 -.286E+02   0.395E-03 0.240E-03 -.537E-03
   0.458E+02 0.697E+02 -.953E+02   -.632E+02 -.771E+02 0.122E+03   0.173E+02 0.740E+01 -.270E+02   0.384E-03 0.229E-03 -.741E-03
   -.948E+02 -.517E+01 0.106E+03   0.112E+03 -.411E+01 -.133E+03   -.175E+02 0.928E+01 0.270E+02   -.443E-03 0.178E-03 0.580E-03
   -.945E+02 -.260E+01 0.995E+02   0.112E+03 -.695E+01 -.126E+03   -.174E+02 0.955E+01 0.260E+02   -.451E-03 0.199E-03 0.715E-03
   -.990E+02 -.942E+01 0.110E+03   0.118E+03 0.127E+01 -.138E+03   -.187E+02 0.815E+01 0.279E+02   -.484E-03 0.165E-03 0.390E-03
   0.895E+02 0.822E+00 -.977E+02   -.106E+03 0.965E+01 0.125E+03   0.165E+02 -.105E+02 -.271E+02   0.415E-03 -.204E-03 -.583E-03
   0.885E+02 0.369E+01 -.105E+03   -.106E+03 0.619E+01 0.133E+03   0.171E+02 -.988E+01 -.282E+02   0.396E-03 -.193E-03 -.426E-03
   0.977E+02 0.494E+01 -.109E+03   -.116E+03 0.425E+01 0.135E+03   0.180E+02 -.919E+01 -.260E+02   0.501E-03 -.199E-03 -.714E-03
   0.519E+02 -.795E+02 0.106E+03   -.526E+02 0.994E+02 -.133E+03   0.728E+00 -.198E+02 0.270E+02   0.686E-04 -.475E-03 0.580E-03
   0.495E+02 -.805E+02 0.995E+02   -.499E+02 0.100E+03 -.126E+03   0.452E+00 -.199E+02 0.260E+02   0.535E-04 -.492E-03 0.714E-03
   0.577E+02 -.811E+02 0.110E+03   -.600E+02 0.101E+03 -.138E+03   0.228E+01 -.202E+02 0.279E+02   0.101E-03 -.503E-03 0.390E-03
   -.455E+02 0.771E+02 -.977E+02   0.446E+02 -.966E+02 0.125E+03   0.841E+00 0.195E+02 -.271E+02   -.310E-04 0.462E-03 -.581E-03
   -.474E+02 0.748E+02 -.105E+03   0.474E+02 -.945E+02 0.133E+03   0.126E-01 0.197E+02 -.282E+02   -.308E-04 0.441E-03 -.427E-03
   -.531E+02 0.822E+02 -.109E+03   0.542E+02 -.102E+03 0.135E+03   -.102E+01 0.202E+02 -.260E+02   -.781E-04 0.535E-03 -.716E-03
   0.429E+02 0.847E+02 0.106E+03   -.597E+02 -.952E+02 -.133E+03   0.168E+02 0.105E+02 0.270E+02   0.375E-03 0.295E-03 0.580E-03
   0.450E+02 0.831E+02 0.995E+02   -.620E+02 -.935E+02 -.126E+03   0.170E+02 0.103E+02 0.260E+02   0.397E-03 0.292E-03 0.712E-03
   0.414E+02 0.905E+02 0.110E+03   -.578E+02 -.103E+03 -.138E+03   0.164E+02 0.121E+02 0.279E+02   0.384E-03 0.338E-03 0.390E-03
   -.441E+02 -.779E+02 -.977E+02   0.613E+02 0.870E+02 0.125E+03   -.173E+02 -.902E+01 -.271E+02   -.384E-03 -.256E-03 -.581E-03
   -.411E+02 -.785E+02 -.105E+03   0.582E+02 0.883E+02 0.133E+03   -.171E+02 -.986E+01 -.282E+02   -.365E-03 -.246E-03 -.426E-03
   -.446E+02 -.871E+02 -.109E+03   0.615E+02 0.981E+02 0.135E+03   -.169E+02 -.110E+02 -.260E+02   -.426E-03 -.337E-03 -.721E-03
   -.638E+02 -.280E+02 0.711E+01   0.895E+02 0.477E+02 -.730E+01   -.257E+02 -.197E+02 0.199E+00   -.607E-03 -.460E-03 -.739E-04
   -.632E+02 -.257E+02 0.319E+01   0.888E+02 0.452E+02 -.327E+01   -.256E+02 -.194E+02 0.837E-01   -.606E-03 -.459E-03 0.124E-03
   -.655E+02 -.209E+02 -.107E+02   0.917E+02 0.395E+02 0.100E+02   -.261E+02 -.186E+02 0.674E+00   -.699E-03 -.530E-03 -.296E-04
   0.638E+02 0.271E+02 0.303E+01   -.895E+02 -.467E+02 -.287E+01   0.257E+02 0.196E+02 -.163E+00   0.597E-03 0.451E-03 0.659E-04
   0.638E+02 0.263E+02 -.396E+01   -.897E+02 -.456E+02 0.451E+01   0.259E+02 0.194E+02 -.553E+00   0.659E-03 0.509E-03 0.908E-04
   0.635E+02 0.231E+02 0.162E+01   -.891E+02 -.422E+02 -.121E+01   0.256E+02 0.190E+02 -.401E+00   0.630E-03 0.469E-03 -.191E-03
   0.561E+02 -.413E+02 0.711E+01   -.860E+02 0.537E+02 -.731E+01   0.299E+02 -.124E+02 0.199E+00   0.702E-03 -.295E-03 -.736E-04
   0.539E+02 -.418E+02 0.319E+01   -.835E+02 0.543E+02 -.327E+01   0.296E+02 -.125E+02 0.838E-01   0.700E-03 -.295E-03 0.124E-03
   0.508E+02 -.463E+02 -.107E+02   -.800E+02 0.597E+02 0.100E+02   0.292E+02 -.133E+02 0.674E+00   0.807E-03 -.339E-03 -.303E-04
   -.553E+02 0.417E+02 0.303E+01   0.851E+02 -.541E+02 -.287E+01   -.298E+02 0.124E+02 -.163E+00   -.690E-03 0.292E-03 0.647E-04
   -.547E+02 0.421E+02 -.396E+01   0.844E+02 -.549E+02 0.451E+01   -.297E+02 0.128E+02 -.553E+00   -.769E-03 0.313E-03 0.910E-04
   -.518E+02 0.434E+02 0.162E+01   0.811E+02 -.561E+02 -.121E+01   -.293E+02 0.127E+02 -.401E+00   -.720E-03 0.310E-03 -.190E-03
   0.768E+01 0.692E+02 0.711E+01   -.347E+01 -.101E+03 -.731E+01   -.420E+01 0.321E+02 0.199E+00   -.962E-04 0.754E-03 -.747E-04
   0.929E+01 0.676E+02 0.319E+01   -.524E+01 -.995E+02 -.327E+01   -.404E+01 0.319E+02 0.837E-01   -.967E-04 0.751E-03 0.125E-03
   0.147E+02 0.672E+02 -.107E+02   -.117E+02 -.991E+02 0.100E+02   -.305E+01 0.319E+02 0.674E+00   -.110E-03 0.862E-03 -.302E-04
   -.845E+01 -.688E+02 0.303E+01   0.432E+01 0.101E+03 -.287E+01   0.412E+01 -.320E+02 -.163E+00   0.945E-04 -.742E-03 0.651E-04
   -.915E+01 -.684E+02 -.396E+01   0.534E+01 0.101E+03 0.451E+01   0.381E+01 -.321E+02 -.553E+00   0.115E-03 -.823E-03 0.914E-04
   -.117E+02 -.665E+02 0.162E+01   0.802E+01 0.982E+02 -.121E+01   0.366E+01 -.317E+02 -.401E+00   0.934E-04 -.778E-03 -.190E-03
   -.850E+02 0.112E+02 0.685E+01   0.113E+03 0.384E+01 -.744E+01   -.282E+02 -.150E+02 0.596E+00   -.565E-03 -.315E-03 -.539E-04
   -.852E+02 0.987E+01 0.276E+01   0.113E+03 0.512E+01 -.284E+01   -.283E+02 -.150E+02 0.798E-01   -.551E-03 -.300E-03 0.113E-03
   -.998E+02 0.243E+02 -.175E+02   0.130E+03 -.994E+01 0.190E+02   -.300E+02 -.143E+02 -.148E+01   -.609E-03 -.343E-03 -.810E-04
   0.854E+02 -.105E+02 0.639E+01   -.114E+03 -.454E+01 -.703E+01   0.283E+02 0.151E+02 0.630E+00   0.553E-03 0.306E-03 0.706E-04
   0.873E+02 -.138E+02 0.170E+01   -.116E+03 -.876E+00 -.255E+01   0.286E+02 0.147E+02 0.850E+00   0.588E-03 0.326E-03 0.121E-03
   0.882E+02 -.106E+02 0.996E+01   -.117E+03 -.401E+01 -.120E+02   0.286E+02 0.147E+02 0.199E+01   0.568E-03 0.299E-03 -.124E-03
   0.328E+02 -.792E+02 0.685E+01   -.599E+02 0.961E+02 -.744E+01   0.271E+02 -.169E+02 0.595E+00   0.557E-03 -.331E-03 -.528E-04
   0.340E+02 -.787E+02 0.276E+01   -.612E+02 0.957E+02 -.284E+01   0.271E+02 -.170E+02 0.798E-01   0.539E-03 -.327E-03 0.113E-03
   0.289E+02 -.986E+02 -.175E+02   -.563E+02 0.117E+03 0.190E+02   0.274E+02 -.189E+02 -.148E+01   0.606E-03 -.356E-03 -.804E-04
   -.336E+02 0.792E+02 0.640E+01   0.608E+02 -.962E+02 -.703E+01   -.272E+02 0.170E+02 0.630E+00   -.542E-03 0.325E-03 0.708E-04
   -.317E+02 0.825E+02 0.170E+01   0.587E+02 -.100E+03 -.255E+01   -.271E+02 0.174E+02 0.850E+00   -.578E-03 0.345E-03 0.121E-03
   -.349E+02 0.817E+02 0.996E+01   0.619E+02 -.992E+02 -.120E+02   -.270E+02 0.175E+02 0.199E+01   -.544E-03 0.341E-03 -.126E-03
   0.522E+02 0.680E+02 0.685E+01   -.533E+02 -.999E+02 -.744E+01   0.110E+01 0.319E+02 0.596E+00   0.101E-04 0.648E-03 -.534E-04
   0.511E+02 0.688E+02 0.276E+01   -.523E+02 -.101E+03 -.284E+01   0.114E+01 0.320E+02 0.798E-01   0.157E-04 0.630E-03 0.113E-03
   0.709E+02 0.743E+02 -.175E+02   -.735E+02 -.108E+03 0.190E+02   0.262E+01 0.332E+02 -.148E+01   0.822E-05 0.704E-03 -.804E-04
   -.518E+02 -.687E+02 0.639E+01   0.529E+02 0.101E+03 -.703E+01   -.110E+01 -.320E+02 0.630E+00   -.105E-04 -.631E-03 0.704E-04
   -.556E+02 -.687E+02 0.170E+01   0.572E+02 0.101E+03 -.255E+01   -.158E+01 -.322E+02 0.850E+00   -.120E-04 -.672E-03 0.121E-03
   -.533E+02 -.711E+02 0.996E+01   0.549E+02 0.103E+03 -.120E+02   -.162E+01 -.321E+02 0.199E+01   -.243E-04 -.642E-03 -.124E-03
   -.885E-03 -.469E-03 0.281E+02   0.898E-03 0.478E-03 -.608E+02   -.110E-04 -.482E-06 0.328E+02   -.253E-06 -.242E-06 -.571E-04
   -.242E-03 -.772E-03 0.366E+02   0.235E-03 0.812E-03 -.692E+02   0.623E-05 -.416E-04 0.326E+02   -.315E-06 -.201E-06 0.133E-03
   0.353E-03 -.649E-03 -.315E+02   -.371E-03 0.652E-03 0.316E+02   0.222E-04 0.919E-05 -.184E+00   -.393E-07 0.394E-06 0.188E-04
   0.342E-03 0.759E-03 0.343E+02   -.329E-03 -.734E-03 -.671E+02   -.161E-04 -.272E-04 0.328E+02   -.701E-06 -.496E-07 0.736E-04
   0.413E-03 -.384E-03 0.541E+02   -.397E-03 0.442E-03 -.802E+02   -.160E-04 -.492E-04 0.261E+02   -.102E-05 -.114E-05 -.450E-04
   -.392E-03 0.507E-03 0.359E+02   0.521E-03 -.460E-03 -.687E+02   -.125E-03 -.428E-04 0.328E+02   0.216E-06 -.659E-06 -.170E-03
   0.106E+03 0.493E+02 0.745E+01   -.104E+03 -.499E+02 -.764E+01   -.196E+01 0.609E+00 0.189E+00   0.656E-04 0.915E-04 -.113E-03
   0.106E+03 0.479E+02 0.175E+02   -.104E+03 -.487E+02 -.169E+02   -.193E+01 0.749E+00 -.653E+00   0.600E-04 0.657E-04 0.209E-03
   0.923E+02 0.114E+02 -.475E+02   -.918E+02 -.147E+02 0.467E+02   -.483E+00 0.332E+01 0.768E+00   0.185E-04 0.165E-04 -.115E-03
   -.107E+03 -.494E+02 0.118E+02   0.105E+03 0.501E+02 -.116E+02   0.193E+01 -.701E+00 -.182E+00   -.661E-04 -.898E-04 0.112E-03
   -.101E+03 -.373E+02 0.195E+02   0.995E+02 0.385E+02 -.187E+02   0.173E+01 -.115E+01 -.834E+00   -.294E-04 -.658E-05 0.188E-03
   -.107E+03 -.498E+02 0.487E+01   0.105E+03 0.508E+02 -.538E+01   0.193E+01 -.104E+01 0.505E+00   -.743E-04 -.697E-04 -.270E-03
   -.956E+02 0.670E+02 0.745E+01   0.951E+02 -.650E+02 -.764E+01   0.450E+00 -.200E+01 0.189E+00   -.112E-03 0.122E-04 -.114E-03
   -.945E+02 0.678E+02 0.175E+02   0.942E+02 -.658E+02 -.169E+02   0.318E+00 -.205E+01 -.653E+00   -.868E-04 0.207E-04 0.212E-03
   -.560E+02 0.742E+02 -.475E+02   0.586E+02 -.722E+02 0.467E+02   -.263E+01 -.208E+01 0.768E+00   -.222E-04 0.882E-05 -.117E-03
   0.961E+02 -.677E+02 0.118E+02   -.958E+02 0.657E+02 -.116E+02   -.357E+00 0.202E+01 -.182E+00   0.110E-03 -.155E-04 0.112E-03
   0.829E+02 -.690E+02 0.195E+02   -.831E+02 0.669E+02 -.187E+02   0.131E+00 0.207E+01 -.834E+00   0.163E-04 -.151E-04 0.192E-03
   0.964E+02 -.675E+02 0.487E+01   -.964E+02 0.653E+02 -.538E+01   -.600E-01 0.219E+01 0.505E+00   0.979E-04 -.298E-04 -.271E-03
   -.103E+02 -.116E+03 0.745E+01   0.876E+01 0.115E+03 -.764E+01   0.151E+01 0.139E+01 0.189E+00   0.485E-04 -.104E-03 -.114E-03
   -.115E+02 -.116E+03 0.175E+02   0.990E+01 0.114E+03 -.169E+02   0.162E+01 0.130E+01 -.653E+00   0.276E-04 -.865E-04 0.210E-03
   -.363E+02 -.856E+02 -.475E+02   0.332E+02 0.869E+02 0.467E+02   0.311E+01 -.124E+01 0.768E+00   0.560E-05 -.289E-04 -.114E-03
   0.105E+02 0.117E+03 0.118E+02   -.897E+01 -.116E+03 -.116E+02   -.157E+01 -.132E+01 -.182E+00   -.455E-04 0.103E-03 0.111E-03
   0.183E+02 0.106E+03 0.195E+02   -.164E+02 -.105E+03 -.187E+02   -.186E+01 -.922E+00 -.834E+00   0.454E-05 0.227E-04 0.189E-03
   0.102E+02 0.117E+03 0.488E+01   -.837E+01 -.116E+03 -.538E+01   -.187E+01 -.115E+01 0.505E+00   -.264E-04 0.101E-03 -.271E-03
   0.892E-03 0.159E-02 -.412E+02   -.892E-03 -.158E-02 0.417E+02   -.119E-05 -.125E-04 -.460E+00   -.107E-05 -.167E-05 -.436E-04
   0.141E-02 0.112E-02 -.588E+02   -.138E-02 -.109E-02 0.596E+02   -.470E-04 0.474E-04 -.863E+00   -.243E-05 -.133E-05 -.197E-03
   0.834E-03 -.197E-02 -.481E+02   -.830E-03 0.195E-02 0.480E+02   0.472E-05 0.312E-04 0.180E+00   -.736E-06 0.155E-06 -.466E-03
   -.830E-03 -.217E-02 0.610E+02   0.818E-03 0.215E-02 -.609E+02   0.124E-04 0.276E-04 -.134E+00   0.241E-05 0.135E-05 0.393E-03
   0.152E-02 0.151E-02 0.461E+02   -.147E-02 -.149E-02 -.461E+02   -.641E-04 -.418E-04 -.305E-01   0.129E-05 0.138E-06 0.351E-03
   -.153E-02 -.432E-02 0.518E+02   0.152E-02 0.423E-02 -.524E+02   0.284E-04 0.973E-04 0.624E+00   0.262E-06 -.162E-06 -.117E-04
   -.476E-03 -.233E-02 -.484E+02   0.487E-03 0.228E-02 0.484E+02   -.637E-05 0.385E-04 -.251E-01   0.207E-05 0.112E-05 -.193E-03
   -.287E-03 -.186E-02 -.365E+02   0.290E-03 0.183E-02 0.376E+02   -.458E-05 0.325E-04 -.101E+01   0.244E-05 0.104E-06 -.372E-04
   -.236E-03 -.284E-02 -.772E+02   0.233E-03 0.278E-02 0.763E+02   0.827E-05 0.628E-04 0.915E+00   0.780E-06 0.106E-05 -.485E-03
   0.263E-02 0.116E-02 0.552E+02   -.259E-02 -.113E-02 -.556E+02   -.439E-04 -.351E-04 0.412E+00   -.812E-06 -.603E-06 0.224E-03
   0.186E-02 0.110E-02 0.653E+02   -.184E-02 -.111E-02 -.647E+02   -.325E-04 0.223E-05 -.625E+00   -.175E-05 -.158E-06 0.442E-03
   0.387E-03 0.161E-03 0.258E+02   -.392E-03 -.140E-03 -.268E+02   0.740E-05 -.128E-04 0.985E+00   -.240E-05 -.839E-06 0.243E-04
   0.982E+01 0.409E+02 0.577E+01   -.110E+02 -.402E+02 -.583E+01   0.114E+01 -.629E+00 0.578E-01   0.593E-04 0.297E-04 -.583E-04
   0.949E+01 0.401E+02 0.275E+01   -.106E+02 -.393E+02 -.228E+01   0.116E+01 -.744E+00 -.483E+00   0.594E-04 0.322E-04 0.105E-03
   0.574E+01 0.435E+02 -.110E+02   -.618E+01 -.428E+02 0.109E+02   0.440E+00 -.727E+00 0.117E+00   0.522E-04 0.423E-04 -.555E-04
   -.974E+01 -.407E+02 0.416E+01   0.109E+02 0.400E+02 -.396E+01   -.112E+01 0.694E+00 -.196E+00   -.554E-04 -.293E-04 0.549E-04
   -.774E+01 -.415E+02 -.124E+01   0.873E+01 0.408E+02 0.180E+01   -.996E+00 0.684E+00 -.562E+00   -.361E-04 -.432E-04 0.108E-03
   -.825E+01 -.385E+02 0.478E+01   0.951E+01 0.377E+02 -.507E+01   -.126E+01 0.843E+00 0.302E+00   -.627E-04 -.403E-04 -.141E-03
   -.403E+02 -.119E+02 0.577E+01   0.403E+02 0.106E+02 -.583E+01   -.242E-01 0.130E+01 0.578E-01   -.556E-04 0.366E-04 -.577E-04
   -.395E+02 -.118E+02 0.275E+01   0.394E+02 0.104E+02 -.228E+01   0.624E-01 0.138E+01 -.483E+00   -.560E-04 0.369E-04 0.104E-03
   -.405E+02 -.168E+02 -.110E+02   0.401E+02 0.160E+02 0.109E+02   0.410E+00 0.744E+00 0.117E+00   -.627E-04 0.276E-04 -.539E-04
   0.401E+02 0.119E+02 0.416E+01   -.400E+02 -.106E+02 -.396E+01   -.428E-01 -.131E+01 -.196E+00   0.532E-04 -.354E-04 0.559E-04
   0.398E+02 0.141E+02 -.124E+01   -.397E+02 -.128E+02 0.180E+01   -.948E-01 -.120E+01 -.562E+00   0.554E-04 -.119E-04 0.107E-03
   0.375E+02 0.121E+02 0.478E+01   -.374E+02 -.106E+02 -.507E+01   -.994E-01 -.151E+01 0.302E+00   0.664E-04 -.358E-04 -.142E-03
   0.305E+02 -.289E+02 0.577E+01   -.294E+02 0.296E+02 -.583E+01   -.111E+01 -.671E+00 0.578E-01   -.472E-05 -.654E-04 -.573E-04
   0.300E+02 -.283E+02 0.275E+01   -.287E+02 0.289E+02 -.228E+01   -.123E+01 -.637E+00 -.483E+00   -.939E-06 -.665E-04 0.103E-03
   0.348E+02 -.267E+02 -.110E+02   -.339E+02 0.267E+02 0.109E+02   -.849E+00 -.171E-01 0.117E+00   0.106E-04 -.708E-04 -.540E-04
   -.303E+02 0.288E+02 0.416E+01   0.292E+02 -.294E+02 -.396E+01   0.116E+01 0.620E+00 -.196E+00   0.196E-05 0.641E-04 0.560E-04
   -.321E+02 0.275E+02 -.124E+01   0.310E+02 -.280E+02 0.180E+01   0.109E+01 0.520E+00 -.562E+00   -.179E-04 0.550E-04 0.108E-03
   -.292E+02 0.264E+02 0.478E+01   0.279E+02 -.271E+02 -.507E+01   0.136E+01 0.671E+00 0.302E+00   -.209E-05 0.755E-04 -.142E-03
   0.113E-04 0.123E-03 -.744E+02   -.841E-05 -.133E-03 0.823E+02   -.297E-05 0.105E-04 -.787E+01   -.811E-07 -.502E-07 0.385E-04
   0.620E-04 0.302E-04 -.555E+02   -.616E-04 -.379E-04 0.622E+02   -.323E-05 0.112E-04 -.662E+01   -.950E-07 -.725E-07 0.429E-05
   0.102E-03 0.143E-03 -.715E+02   -.128E-03 -.150E-03 0.794E+02   0.268E-04 0.890E-05 -.792E+01   -.187E-07 -.751E-07 -.206E-04
   -.507E-04 -.571E-04 -.749E+02   0.455E-04 0.677E-04 0.828E+02   0.560E-05 -.816E-05 -.788E+01   -.787E-07 -.486E-07 0.136E-04
   -.615E-05 -.901E-04 -.749E+02   0.930E-05 0.883E-04 0.828E+02   -.169E-05 0.450E-05 -.784E+01   -.849E-07 -.578E-07 0.412E-04
 -----------------------------------------------------------------------------------------------
   -.329E-03 0.109E-03 -.118E+03   -.127E-12 0.397E-12 0.185E-12   0.187E-03 -.123E-04 0.118E+03   0.226E-05 -.502E-05 0.169E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83504      0.67642      0.43030         0.001337     -0.003736     -0.010186
      2.85286      0.69598      7.32826        -0.000197     -0.002882     -0.007933
      3.00522      0.73343     14.20463         0.010777      0.000913     -0.007697
      1.88421      7.55430      6.38244        -0.012837     -0.001260      0.011064
      1.85656      7.54925     13.28547        -0.013285      0.001858      0.009939
      1.82400      7.51914     20.23089        -0.017836     -0.000751      0.012424
      7.54883      2.11700      0.43030         0.002571      0.003030     -0.010159
      7.52299      2.12266      7.32827         0.002585      0.001240     -0.007958
      7.41437      2.23589     14.20463        -0.006159      0.008864     -0.007706
     -2.70824      6.12704      6.38244         0.007504     -0.010504      0.011066
     -2.69005      6.10562     13.28547         0.005049     -0.012449      0.009934
     -2.64768      6.09247     20.23089         0.009496     -0.015039      0.012435
      3.94436      5.47899      0.43030        -0.003886      0.000697     -0.010180
      3.95239      5.45378      7.32827        -0.002363      0.001619     -0.007961
      3.90864      5.30309     14.20463        -0.004596     -0.009762     -0.007704
      0.82403      2.86348      6.38244         0.005354      0.011757      0.011066
      0.83349      2.88996     13.28547         0.008246      0.010562      0.009964
      0.82369      2.93322     20.23089         0.008263      0.015749      0.012424
      1.93941      7.59220      3.88122        -0.000566      0.003563     -0.007026
      1.92766      7.58869     10.78219         0.002925      0.003904     -0.005493
      2.00103      7.62820     17.73699         0.009657     -0.000427     -0.001026
      2.89411      0.72072      2.93237         0.009616     -0.000199      0.009180
      2.87043      0.70278      9.83122         0.008643      0.003105      0.008996
      2.87559      0.66499     16.71491        -0.008288      0.002140     -0.000282
     -2.76867      6.15589      3.88122        -0.002807     -0.002268     -0.007016
     -2.75976      6.14748     10.78219        -0.004845      0.000578     -0.005494
     -2.83065      6.19126     17.73699        -0.004474      0.008564     -0.001010
      7.48094      2.14599      2.93237        -0.004612      0.008431      0.009178
      7.50832      2.13447      9.83123        -0.007012      0.005919      0.009014
      7.53845      2.15784     16.71492         0.002297     -0.008233     -0.000285
      0.82926      2.79672      3.88122         0.003350     -0.001292     -0.007026
      0.83209      2.80866     10.78219         0.001936     -0.004478     -0.005468
      0.82961      2.72537     17.73699        -0.005184     -0.008155     -0.001033
      3.95319      5.40569      2.93237        -0.004996     -0.008238      0.009194
      3.94948      5.43517      9.83123        -0.001612     -0.009035      0.009015
      3.91418      5.44959     16.71491         0.005973      0.006107     -0.000294
     -0.85254      4.03338      1.68164         0.005033      0.010352      0.003112
     -0.84832      4.02823      8.56857         0.005017      0.009542      0.000471
     -0.87472      4.07057     15.47180         0.003001      0.008273     -0.002751
      5.62726      4.24021      5.13062        -0.005120     -0.010494     -0.000281
      5.63241      4.23463     12.02514        -0.003367     -0.011264      0.002095
      5.61359      4.25282     18.97787        -0.005569     -0.009505      0.004066
      1.70933      5.51736      1.68164        -0.011458     -0.000790      0.003105
      1.71169      5.52363      8.56857        -0.010769     -0.000424      0.000468
      1.68822      5.47960     15.47180        -0.008653     -0.001556     -0.002751
      3.06640      2.75325      5.13062         0.011647      0.000815     -0.000277
      3.06865      2.76050     12.02514         0.011430      0.002723      0.002094
      3.06231      2.73509     18.97787         0.011002     -0.000038      0.004067
     -0.85675      6.99405      1.68164         0.006346     -0.009513      0.003093
     -0.86336      6.99296      8.56857         0.005743     -0.009181      0.000470
     -0.81349      6.99466     15.47180         0.005686     -0.006724     -0.002756
      5.63457      1.27895      5.13062        -0.006507      0.009676     -0.000276
      5.62716      1.27728     12.02515        -0.008051      0.008551      0.002097
      5.65231      1.28449     18.97787        -0.005402      0.009570      0.004032
      5.01860      1.03646      1.64499         0.013463     -0.001935      0.000335
      5.01686      1.03353      8.56488         0.014263     -0.002756     -0.001516
      5.08366      1.03441     15.56167         0.011255     -0.001388      0.008568
     -0.24300      7.23770      5.09179        -0.014812      0.003010     -0.002690
     -0.25922      7.23713     11.97407        -0.013518     -0.000465     -0.005455
     -0.24453      7.25086     18.85881        -0.014856      0.005526     -0.008872
      6.14527      3.82801      1.64500        -0.005092      0.012603      0.000303
      6.14866      3.82796      8.56488        -0.004740      0.013713     -0.001518
      6.11451      3.88539     15.56167        -0.004430      0.010433      0.008575
     -1.37046      4.44312      5.09179         0.004796     -0.014330     -0.002695
     -1.36186      4.42936     11.97407         0.007170     -0.011479     -0.005460
     -1.38109      4.43520     18.85880         0.002641     -0.015645     -0.008870
      3.16439      3.40794      1.64499        -0.008407     -0.010698      0.000331
      3.16271      3.41092      8.56488        -0.009506     -0.010959     -0.001516
      3.13006      3.35263     15.56168        -0.006822     -0.009070      0.008579
      1.61346      4.86400      5.09179         0.010019      0.011329     -0.002694
      1.62107      4.87833     11.97407         0.006354      0.011941     -0.005459
      1.62563      4.85874     18.85880         0.012194      0.010115     -0.008871
      4.77608      8.27241      1.90263         0.000003      0.000007     -0.014272
      0.00000      0.00000      8.79752         0.000000     -0.000003     -0.015586
      9.55215      0.00000     15.15545         0.000005      0.000013     -0.028479
     -0.00000      0.00000      5.36243        -0.000003     -0.000003     -0.013339
     -0.00000      0.00000     12.31883        -0.000000      0.000007      0.000674
      0.00000      0.00000     19.33171         0.000005      0.000003     -0.007667
      1.19771      2.08025      1.64086        -0.005860     -0.000965      0.000251
      1.19993      2.07551      8.59325        -0.005684     -0.000889     -0.000715
      1.12860      1.89254     15.45079        -0.014763     -0.005609     -0.001589
      3.57814      6.19638      5.11922         0.006601      0.002132     -0.000396
      3.59016      6.23303     12.07734         0.009294      0.003456      0.002245
      3.59846      6.22740     18.89699         0.005996      0.004431     -0.002033
      2.37568      8.26952      1.64086         0.003760     -0.004605      0.000255
      7.15475      0.00142      8.59325         0.003613     -0.004476     -0.000714
      7.34887      0.03113     15.45080         0.012240     -0.009968     -0.001595
      2.39686      0.00057      5.11922        -0.005144      0.004642     -0.000398
     -2.41696      8.26508     12.07734        -0.007652      0.006318      0.002243
      2.35985      0.00266     18.89700        -0.006830      0.002972     -0.002034
     -3.57339      6.19505      1.64085         0.002113      0.005565      0.000254
      5.97355      6.19549      8.59325         0.002078      0.005372     -0.000717
      5.85076      6.34875     15.45079         0.002523      0.015606     -0.001572
      8.35323      2.07546      5.11922        -0.001452     -0.006783     -0.000391
     -1.17321      2.04673     12.07734        -0.001655     -0.009789      0.002242
      8.36993      2.04236     18.89699         0.000846     -0.007417     -0.002035
     -0.00000      5.51494      6.85853        -0.000001     -0.000001      0.003194
      0.00000      5.51494     13.75823        -0.000018      0.000075      0.007399
     -0.00000      5.51493     20.62975         0.000009      0.000015      0.003395
      4.77608      2.75747      6.85123         0.000004      0.000007      0.000567
      4.77608      2.75748     13.78950        -0.000011     -0.000016     -0.003417
      4.77608      2.75747     20.64423         0.000021      0.000009     -0.000843
      4.77608      2.75747      3.39446         0.000008     -0.000005      0.003580
      4.77608      2.75747     10.34579         0.000002      0.000006      0.006985
      4.77608      2.75747     17.22518         0.000008      0.000008     -0.000602
      0.00000      5.51494      3.36475        -0.000004     -0.000007     -0.002233
      0.00000      5.51494     10.29762        -0.000006     -0.000008      0.002340
      0.00000      5.51494     17.14136         0.000001      0.000008     -0.004880
      3.66737      0.25018      1.66886         0.000582      0.002656     -0.001103
      3.66395      0.25052      8.58066         0.002190      0.001298     -0.006271
      3.73792      0.25324     15.48818         0.000508     -0.000163     -0.005004
      1.10864      8.02202      5.12237        -0.002284     -0.001525     -0.001892
      1.09159      8.02003     12.02402        -0.000757     -0.003011     -0.000327
      1.11148      8.02366     18.94130        -0.001053      0.000294      0.007941
      7.50181      3.05093      1.66886        -0.002588     -0.000809     -0.001117
      7.50323      3.04781      8.58067        -0.002152      0.001348     -0.006261
      7.46389      3.11051     15.48818        -0.000153      0.000532     -0.005005
     -2.72552      5.22152      5.12237         0.002451     -0.001220     -0.001903
     -2.71527      5.20775     12.02402         0.002988      0.000844     -0.000323
     -2.72836      5.22316     18.94129         0.000251     -0.001072      0.007916
      3.15906      4.97129      1.66885         0.001997     -0.001835     -0.001114
      3.16106      4.97409      8.58067        -0.000083     -0.002571     -0.006269
      3.12643      4.90866     15.48818        -0.000367     -0.000384     -0.004996
      1.61687      3.30128      5.12237        -0.000163      0.002731     -0.001888
      1.62367      3.31705     12.02402        -0.002235      0.002156     -0.000346
      1.61687      3.29800     18.94129         0.000811      0.000762      0.007935
      4.77608      8.27241      6.34100         0.000001     -0.000001      0.008824
     -0.00000      0.00000     13.33876        -0.000002      0.000003      0.019074
      9.55216      0.00000     20.30843         0.000002      0.000001      0.020403
      4.77608      8.27241      2.88037         0.000001      0.000002      0.010086
     -4.77608      8.27241      9.77749         0.000002      0.000002      0.004417
 -----------------------------------------------------------------------------------
    total drift:                               -0.000140      0.000092     -0.018690


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.00197371 eV

  energy  without entropy=     -926.00197371  energy(sigma->0) =     -926.00197371
 
 d Force = 0.9727665E-02[ 0.132E-02, 0.181E-01]  d Energy = 0.9653996E-02 0.737E-04
 d Force = 0.2081027E+02[ 0.207E+02, 0.209E+02]  d Ewald  = 0.2081020E+02 0.648E-04


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


    POTLOK:  cpu time    0.05: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.41431     -0.00116     -0.00008
     -0.00116    -38.41583      0.00004
     -0.00008      0.00004    -41.67784
  FORCES: max atom, RMS     0.028479    0.011479
  FORCE total and by dimension    0.131387    0.028479
  Stress total and by dimension   68.472454   41.677835
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.333E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0584
 eigenvalue spectrum of G is  1.0584


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


    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   :      61176.85 KBytes
  max/ min on nodes  :       5728.68       4776.39

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   14.36: real time   14.43


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


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

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.2046924E-03  (-0.3608266E-02)
 number of electron     864.0000106 magnetization 
 augmentation part      122.8036475 magnetization 

 Broyden mixing:
  rms(total) = 0.75169E-02    rms(broyden)= 0.75071E-02
  rms(prec ) = 0.75900E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49521.84568051
  -Hartree energ DENC   =    -17289.75708332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58447092
  PAW double counting   =    101864.38480684  -101859.74530238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.85276820
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00217857 eV

  energy without entropy =     -926.00217857  energy(sigma->0) =     -926.00217857


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




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


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

 eigenvalue-minimisations  :  4171
 total energy-change (2. order) :-0.7471062E-04  (-0.1009005E-03)
 number of electron     864.0000106 magnetization 
 augmentation part      122.8043348 magnetization 

 Broyden mixing:
  rms(total) = 0.21785E-02    rms(broyden)= 0.21713E-02
  rms(prec ) = 0.22854E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1195
  1.1195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49521.84568051
  -Hartree energ DENC   =    -17289.45102426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56297590
  PAW double counting   =    101837.35117744  -101832.70978039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.13929954
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00225328 eV

  energy without entropy =     -926.00225328  energy(sigma->0) =     -926.00225328


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




----------------------------------------- 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    0.87: real time    0.87
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  4784
 total energy-change (2. order) : 0.1539275E-04  (-0.3784305E-05)
 number of electron     864.0000106 magnetization 
 augmentation part      122.8038888 magnetization 

 Broyden mixing:
  rms(total) = 0.11778E-02    rms(broyden)= 0.11767E-02
  rms(prec ) = 0.12320E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6191
  1.0057  2.2325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49521.84568051
  -Hartree energ DENC   =    -17289.42354484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56221943
  PAW double counting   =    101831.13813822  -101826.49051501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.17223326
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00223789 eV

  energy without entropy =     -926.00223789  energy(sigma->0) =     -926.00223789


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




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


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

 eigenvalue-minimisations  :  4042
 total energy-change (2. order) : 0.2258501E-05  (-0.2347890E-05)
 number of electron     864.0000106 magnetization 
 augmentation part      122.8031435 magnetization 

 Broyden mixing:
  rms(total) = 0.39330E-03    rms(broyden)= 0.39268E-03
  rms(prec ) = 0.41505E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4498
  2.2499  1.0497  1.0497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49521.84568051
  -Hartree energ DENC   =    -17289.42046044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56282425
  PAW double counting   =    101824.46284130  -101819.80718272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.18395559
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00223563 eV

  energy without entropy =     -926.00223563  energy(sigma->0) =     -926.00223563


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




----------------------------------------- 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    0.49: real time    0.49
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.98: real time    0.99

 eigenvalue-minimisations  :  2526
 total energy-change (2. order) :-0.3556488E-07  (-0.1528813E-06)
 number of electron     864.0000106 magnetization 
 augmentation part      122.8031435 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49521.84568051
  -Hartree energ DENC   =    -17289.40555877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56133530
  PAW double counting   =    101823.18963581  -101818.53240183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.19894375
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00223567 eV

  energy without entropy =     -926.00223567  energy(sigma->0) =     -926.00223567


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




 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 -71.6692       2 -71.6778       3 -71.2487       4 -71.7225       5 -71.3214
       6 -71.5240       7 -71.6692       8 -71.6778       9 -71.2487      10 -71.7225
      11 -71.3214      12 -71.5240      13 -71.6693      14 -71.6778      15 -71.2487
      16 -71.7225      17 -71.3214      18 -71.5240      19 -71.7581      20 -71.4462
      21 -71.4287      22 -71.6949      23 -71.5655      24 -71.2741      25 -71.7581
      26 -71.4462      27 -71.4287      28 -71.6949      29 -71.5655      30 -71.2741
      31 -71.7581      32 -71.4462      33 -71.4287      34 -71.6949      35 -71.5655
      36 -71.2741      37 -71.9090      38 -71.8701      39 -71.4655      40 -71.9736
      41 -71.6054      42 -71.7493      43 -71.9090      44 -71.8701      45 -71.4655
      46 -71.9736      47 -71.6054      48 -71.7493      49 -71.9090      50 -71.8701
      51 -71.4655      52 -71.9736      53 -71.6054      54 -71.7493      55 -71.9115
      56 -71.8559      57 -71.3727      58 -71.9647      59 -71.5894      60 -71.7118
      61 -71.9115      62 -71.8558      63 -71.3727      64 -71.9647      65 -71.5894
      66 -71.7118      67 -71.9115      68 -71.8559      69 -71.3727      70 -71.9647
      71 -71.5894      72 -71.7118      73 -71.4279      74 -71.3241      75 -68.7106
      76 -71.4507      77 -70.4685      78 -71.1205      79 -44.8443      80 -44.7590
      81 -43.9453      82 -44.8838      83 -44.4813      84 -44.6543      85 -44.8443
      86 -44.7590      87 -43.9453      88 -44.8838      89 -44.4813      90 -44.6543
      91 -44.8443      92 -44.7590      93 -43.9453      94 -44.8838      95 -44.4813
      96 -44.6543      97 -45.1304      98 -44.6874      99 -45.0899     100 -45.0769
     101 -44.6917     102 -44.9589     103 -45.1522     104 -44.9221     105 -44.7209
     106 -45.0733     107 -44.8368     108 -44.7153     109 -86.7527     110 -86.6995
     111 -86.2979     112 -86.8112     113 -86.4467     114 -86.5625     115 -86.7527
     116 -86.6995     117 -86.2979     118 -86.8112     119 -86.4467     120 -86.5625
     121 -86.7527     122 -86.6995     123 -86.2979     124 -86.8112     125 -86.4467
     126 -86.5625     127 -36.1597     128 -34.1024     129 -35.8264     130 -36.1605
     131 -36.0016
 
 
 
 E-fermi :   3.3644     XC(G=0): -10.0094     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2670      2.00000
      2     -36.2459      2.00000
      3     -36.2019      2.00000
      4     -36.1957      2.00000
      5     -36.1889      2.00000
      6     -36.0828      2.00000
      7     -36.0389      2.00000
      8     -36.0116      2.00000
      9     -36.0089      2.00000
     10     -36.0089      2.00000
     11     -35.9710      2.00000
     12     -35.9685      2.00000
     13     -35.9685      2.00000
     14     -35.9612      2.00000
     15     -35.8880      2.00000
     16     -35.8853      2.00000
     17     -35.8853      2.00000
     18     -35.8441      2.00000
     19     -35.8432      2.00000
     20     -35.8017      2.00000
     21     -35.8016      2.00000
     22     -35.7784      2.00000
     23     -35.7753      2.00000
     24     -35.7753      2.00000
     25     -35.6079      2.00000
     26     -35.6046      2.00000
     27     -35.6046      2.00000
     28     -35.0879      2.00000
     29     -35.0802      2.00000
     30     -35.0802      2.00000
     31     -18.5312      2.00000
     32     -18.4843      2.00000
     33     -18.4843      2.00000
     34     -18.4484      2.00000
     35     -18.3922      2.00000
     36     -18.3922      2.00000
     37     -18.3853      2.00000
     38     -18.3160      2.00000
     39     -18.3160      2.00000
     40     -18.2496      2.00000
     41     -18.1940      2.00000
     42     -18.1940      2.00000
     43     -18.1659      2.00000
     44     -18.0970      2.00000
     45     -18.0970      2.00000
     46     -18.0151      2.00000
     47     -17.9185      2.00000
     48     -17.9185      2.00000
     49     -17.7247      2.00000
     50     -17.5547      2.00000
     51     -17.4954      2.00000
     52     -17.4553      2.00000
     53     -17.4553      2.00000
     54     -17.4394      2.00000
     55     -17.4276      2.00000
     56     -17.3971      2.00000
     57     -17.3971      2.00000
     58     -17.3546      2.00000
     59     -17.3464      2.00000
     60     -17.3464      2.00000
     61     -17.3054      2.00000
     62     -17.3053      2.00000
     63     -17.3043      2.00000
     64     -17.2816      2.00000
     65     -17.2701      2.00000
     66     -17.2701      2.00000
     67     -17.2430      2.00000
     68     -17.2344      2.00000
     69     -17.2318      2.00000
     70     -17.2318      2.00000
     71     -17.2028      2.00000
     72     -17.2028      2.00000
     73     -17.1944      2.00000
     74     -17.1514      2.00000
     75     -17.1514      2.00000
     76     -17.1479      2.00000
     77     -17.1377      2.00000
     78     -17.1377      2.00000
     79     -17.1372      2.00000
     80     -17.1098      2.00000
     81     -17.1098      2.00000
     82     -17.1033      2.00000
     83     -17.0951      2.00000
     84     -17.0951      2.00000
     85     -17.0822      2.00000
     86     -17.0758      2.00000
     87     -17.0758      2.00000
     88     -17.0543      2.00000
     89     -17.0543      2.00000
     90     -17.0477      2.00000
     91     -17.0215      2.00000
     92     -17.0215      2.00000
     93     -16.9979      2.00000
     94     -16.9979      2.00000
     95     -16.9953      2.00000
     96     -16.9687      2.00000
     97     -16.9673      2.00000
     98     -16.9673      2.00000
     99     -16.9528      2.00000
    100     -16.9528      2.00000
    101     -16.9446      2.00000
    102     -16.9300      2.00000
    103     -16.9300      2.00000
    104     -16.9198      2.00000
    105     -16.8818      2.00000
    106     -16.8818      2.00000
    107     -16.8707      2.00000
    108     -16.8707      2.00000
    109     -16.8662      2.00000
    110     -16.8521      2.00000
    111     -16.8400      2.00000
    112     -16.8400      2.00000
    113     -16.8194      2.00000
    114     -16.8123      2.00000
    115     -16.8123      2.00000
    116     -16.8103      2.00000
    117     -16.7919      2.00000
    118     -16.7919      2.00000
    119     -16.7449      2.00000
    120     -16.7330      2.00000
    121     -16.7330      2.00000
    122     -16.7094      2.00000
    123     -16.7094      2.00000
    124     -16.6453      2.00000
    125     -16.6389      2.00000
    126     -16.6389      2.00000
    127     -16.6081      2.00000
    128     -16.5385      2.00000
    129     -16.5385      2.00000
    130     -16.3740      2.00000
    131     -16.2672      2.00000
    132     -16.2672      2.00000
    133     -16.2552      2.00000
    134     -16.2538      2.00000
    135     -16.2538      2.00000
    136     -16.2113      2.00000
    137     -16.0693      2.00000
    138     -16.0693      2.00000
    139     -15.7427      2.00000
    140     -15.6351      2.00000
    141     -15.6351      2.00000
    142     -15.5525      2.00000
    143     -15.5525      2.00000
    144     -15.5432      2.00000
    145     -15.5104      2.00000
    146     -15.5104      2.00000
    147     -15.5061      2.00000
    148     -15.4494      2.00000
    149     -15.4375      2.00000
    150     -15.4375      2.00000
    151     -15.4217      2.00000
    152     -15.4217      2.00000
    153     -15.4129      2.00000
    154     -15.3785      2.00000
    155     -15.3785      2.00000
    156     -15.3748      2.00000
    157     -15.3523      2.00000
    158     -15.3372      2.00000
    159     -15.3372      2.00000
    160     -15.3147      2.00000
    161     -15.3147      2.00000
    162     -15.3133      2.00000
    163     -15.2781      2.00000
    164     -15.2781      2.00000
    165     -15.2781      2.00000
    166     -15.2377      2.00000
    167     -15.2364      2.00000
    168     -15.2364      2.00000
    169     -15.1989      2.00000
    170     -15.1989      2.00000
    171     -15.1864      2.00000
    172     -15.1748      2.00000
    173     -15.1748      2.00000
    174     -15.1705      2.00000
    175     -15.0987      2.00000
    176     -15.0940      2.00000
    177     -15.0940      2.00000
    178     -15.0643      2.00000
    179     -15.0643      2.00000
    180     -15.0460      2.00000
    181     -15.0345      2.00000
    182     -15.0145      2.00000
    183     -15.0145      2.00000
    184     -15.0084      2.00000
    185     -14.9769      2.00000
    186     -14.9630      2.00000
    187     -14.9630      2.00000
    188     -14.9465      2.00000
    189     -14.8852      2.00000
    190     -14.8556      2.00000
    191     -14.8556      2.00000
    192     -14.8445      2.00000
    193     -14.8244      2.00000
    194     -14.8244      2.00000
    195     -14.8152      2.00000
    196     -14.6950      2.00000
    197     -13.9087      2.00000
    198     -10.8730      2.00000
    199      -5.4827      2.00000
    200      -5.2847      2.00000
    201      -5.1730      2.00000
    202      -5.1727      2.00000
    203      -5.1727      2.00000
    204      -5.0610      2.00000
    205      -5.0610      2.00000
    206      -5.0278      2.00000
    207      -5.0149      2.00000
    208      -5.0149      2.00000
    209      -4.9326      2.00000
    210      -4.8795      2.00000
    211      -4.8795      2.00000
    212      -4.7687      2.00000
    213      -4.7687      2.00000
    214      -4.7071      2.00000
    215      -4.6136      2.00000
    216      -4.6136      2.00000
    217      -3.2834      2.00000
    218      -3.2741      2.00000
    219      -3.2741      2.00000
    220      -3.2609      2.00000
    221      -3.1891      2.00000
    222      -3.1891      2.00000
    223      -3.1432      2.00000
    224      -3.1432      2.00000
    225      -3.1244      2.00000
    226      -3.0899      2.00000
    227      -3.0245      2.00000
    228      -3.0156      2.00000
    229      -3.0156      2.00000
    230      -2.9628      2.00000
    231      -2.9430      2.00000
    232      -2.9430      2.00000
    233      -2.9368      2.00000
    234      -2.8862      2.00000
    235      -2.8763      2.00000
    236      -2.8763      2.00000
    237      -2.8423      2.00000
    238      -2.8137      2.00000
    239      -2.8084      2.00000
    240      -2.8084      2.00000
    241      -2.7934      2.00000
    242      -2.7934      2.00000
    243      -2.7592      2.00000
    244      -2.7035      2.00000
    245      -2.7035      2.00000
    246      -2.6880      2.00000
    247      -2.6779      2.00000
    248      -2.6779      2.00000
    249      -2.6714      2.00000
    250      -2.6714      2.00000
    251      -2.6540      2.00000
    252      -2.6052      2.00000
    253      -2.6020      2.00000
    254      -2.6020      2.00000
    255      -2.5843      2.00000
    256      -2.5424      2.00000
    257      -2.5424      2.00000
    258      -2.5372      2.00000
    259      -2.5163      2.00000
    260      -2.4779      2.00000
    261      -2.4779      2.00000
    262      -2.4530      2.00000
    263      -2.4530      2.00000
    264      -2.4192      2.00000
    265      -2.3770      2.00000
    266      -2.3770      2.00000
    267      -2.3131      2.00000
    268      -2.2811      2.00000
    269      -2.2656      2.00000
    270      -2.2656      2.00000
    271      -2.2105      2.00000
    272      -2.1931      2.00000
    273      -2.1931      2.00000
    274      -1.9485      2.00000
    275      -1.5652      2.00000
    276      -1.3001      2.00000
    277      -1.2779      2.00000
    278      -1.1757      2.00000
    279      -1.1103      2.00000
    280      -1.0449      2.00000
    281      -1.0449      2.00000
    282      -0.9840      2.00000
    283      -0.9840      2.00000
    284      -0.9538      2.00000
    285      -0.9383      2.00000
    286      -0.8863      2.00000
    287      -0.8706      2.00000
    288      -0.8248      2.00000
    289      -0.8248      2.00000
    290      -0.8063      2.00000
    291      -0.7377      2.00000
    292      -0.7350      2.00000
    293      -0.7350      2.00000
    294      -0.6916      2.00000
    295      -0.6916      2.00000
    296      -0.6744      2.00000
    297      -0.6744      2.00000
    298      -0.6525      2.00000
    299      -0.6472      2.00000
    300      -0.6472      2.00000
    301      -0.6099      2.00000
    302      -0.5986      2.00000
    303      -0.5986      2.00000
    304      -0.5370      2.00000
    305      -0.5370      2.00000
    306      -0.5154      2.00000
    307      -0.5154      2.00000
    308      -0.4926      2.00000
    309      -0.4926      2.00000
    310      -0.4732      2.00000
    311      -0.4518      2.00000
    312      -0.4285      2.00000
    313      -0.4285      2.00000
    314      -0.3910      2.00000
    315      -0.3807      2.00000
    316      -0.3617      2.00000
    317      -0.3617      2.00000
    318      -0.3440      2.00000
    319      -0.3440      2.00000
    320      -0.3058      2.00000
    321      -0.3058      2.00000
    322      -0.2611      2.00000
    323      -0.2611      2.00000
    324      -0.1863      2.00000
    325      -0.1756      2.00000
    326      -0.1756      2.00000
    327      -0.1334      2.00000
    328      -0.1213      2.00000
    329      -0.1213      2.00000
    330      -0.1006      2.00000
    331      -0.0891      2.00000
    332      -0.0891      2.00000
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    491       9.3776      0.00000
    492       9.3963      0.00000
    493       9.3997      0.00000
    494       9.4202      0.00000
    495       9.4333      0.00000
    496       9.4609      0.00000
    497       9.4788      0.00000
    498       9.4843      0.00000
    499       9.5019      0.00000
    500       9.5154      0.00000
    501       9.5380      0.00000
    502       9.5517      0.00000
    503       9.5615      0.00000
    504       9.5744      0.00000
    505       9.5949      0.00000
    506       9.6241      0.00000
    507       9.6339      0.00000
    508       9.6609      0.00000
    509       9.6689      0.00000
    510       9.6863      0.00000
    511       9.7055      0.00000
    512       9.7281      0.00000
    513       9.7472      0.00000
    514       9.7641      0.00000
    515       9.7737      0.00000
    516       9.7971      0.00000
    517       9.8090      0.00000
    518       9.8358      0.00000
    519       9.8567      0.00000
    520       9.8768      0.00000
    521       9.8930      0.00000
    522       9.9347      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2670      2.00000
      2     -36.2459      2.00000
      3     -36.2019      2.00000
      4     -36.1957      2.00000
      5     -36.1889      2.00000
      6     -36.0828      2.00000
      7     -36.0389      2.00000
      8     -36.0116      2.00000
      9     -36.0089      2.00000
     10     -36.0089      2.00000
     11     -35.9711      2.00000
     12     -35.9685      2.00000
     13     -35.9685      2.00000
     14     -35.9612      2.00000
     15     -35.8880      2.00000
     16     -35.8853      2.00000
     17     -35.8853      2.00000
     18     -35.8441      2.00000
     19     -35.8432      2.00000
     20     -35.8017      2.00000
     21     -35.8016      2.00000
     22     -35.7784      2.00000
     23     -35.7753      2.00000
     24     -35.7753      2.00000
     25     -35.6079      2.00000
     26     -35.6046      2.00000
     27     -35.6046      2.00000
     28     -35.0879      2.00000
     29     -35.0803      2.00000
     30     -35.0803      2.00000
     31     -18.5431      2.00000
     32     -18.4950      2.00000
     33     -18.4745      2.00000
     34     -18.4422      2.00000
     35     -18.4218      2.00000
     36     -18.3918      2.00000
     37     -18.3597      2.00000
     38     -18.3258      2.00000
     39     -18.2899      2.00000
     40     -18.2786      2.00000
     41     -18.2041      2.00000
     42     -18.1893      2.00000
     43     -18.1569      2.00000
     44     -18.1055      2.00000
     45     -18.0674      2.00000
     46     -18.0342      2.00000
     47     -17.9576      2.00000
     48     -17.8932      2.00000
     49     -17.5961      2.00000
     50     -17.5822      2.00000
     51     -17.4954      2.00000
     52     -17.4708      2.00000
     53     -17.4540      2.00000
     54     -17.4360      2.00000
     55     -17.4206      2.00000
     56     -17.3967      2.00000
     57     -17.3889      2.00000
     58     -17.3564      2.00000
     59     -17.3474      2.00000
     60     -17.3378      2.00000
     61     -17.3213      2.00000
     62     -17.3172      2.00000
     63     -17.3002      2.00000
     64     -17.2890      2.00000
     65     -17.2731      2.00000
     66     -17.2613      2.00000
     67     -17.2486      2.00000
     68     -17.2437      2.00000
     69     -17.2270      2.00000
     70     -17.2104      2.00000
     71     -17.2054      2.00000
     72     -17.2017      2.00000
     73     -17.1841      2.00000
     74     -17.1785      2.00000
     75     -17.1743      2.00000
     76     -17.1545      2.00000
     77     -17.1423      2.00000
     78     -17.1372      2.00000
     79     -17.1278      2.00000
     80     -17.1211      2.00000
     81     -17.1055      2.00000
     82     -17.1017      2.00000
     83     -17.0888      2.00000
     84     -17.0875      2.00000
     85     -17.0806      2.00000
     86     -17.0766      2.00000
     87     -17.0640      2.00000
     88     -17.0571      2.00000
     89     -17.0529      2.00000
     90     -17.0439      2.00000
     91     -17.0403      2.00000
     92     -17.0231      2.00000
     93     -17.0031      2.00000
     94     -16.9969      2.00000
     95     -16.9943      2.00000
     96     -16.9802      2.00000
     97     -16.9718      2.00000
     98     -16.9695      2.00000
     99     -16.9573      2.00000
    100     -16.9410      2.00000
    101     -16.9382      2.00000
    102     -16.9273      2.00000
    103     -16.9258      2.00000
    104     -16.9140      2.00000
    105     -16.9070      2.00000
    106     -16.8955      2.00000
    107     -16.8869      2.00000
    108     -16.8771      2.00000
    109     -16.8672      2.00000
    110     -16.8599      2.00000
    111     -16.8446      2.00000
    112     -16.8340      2.00000
    113     -16.8256      2.00000
    114     -16.8236      2.00000
    115     -16.8090      2.00000
    116     -16.7997      2.00000
    117     -16.7954      2.00000
    118     -16.7721      2.00000
    119     -16.7676      2.00000
    120     -16.7302      2.00000
    121     -16.7135      2.00000
    122     -16.6961      2.00000
    123     -16.6763      2.00000
    124     -16.6638      2.00000
    125     -16.6453      2.00000
    126     -16.6433      2.00000
    127     -16.6039      2.00000
    128     -16.5564      2.00000
    129     -16.5362      2.00000
    130     -16.3792      2.00000
    131     -16.2869      2.00000
    132     -16.2677      2.00000
    133     -16.2661      2.00000
    134     -16.2598      2.00000
    135     -16.2500      2.00000
    136     -16.1807      2.00000
    137     -16.0772      2.00000
    138     -16.0387      2.00000
    139     -15.6931      2.00000
    140     -15.6728      2.00000
    141     -15.5957      2.00000
    142     -15.5716      2.00000
    143     -15.5599      2.00000
    144     -15.5457      2.00000
    145     -15.5395      2.00000
    146     -15.5209      2.00000
    147     -15.4932      2.00000
    148     -15.4780      2.00000
    149     -15.4604      2.00000
    150     -15.4448      2.00000
    151     -15.4278      2.00000
    152     -15.4152      2.00000
    153     -15.4002      2.00000
    154     -15.3842      2.00000
    155     -15.3806      2.00000
    156     -15.3670      2.00000
    157     -15.3473      2.00000
    158     -15.3363      2.00000
    159     -15.3302      2.00000
    160     -15.3236      2.00000
    161     -15.3213      2.00000
    162     -15.2969      2.00000
    163     -15.2954      2.00000
    164     -15.2776      2.00000
    165     -15.2542      2.00000
    166     -15.2514      2.00000
    167     -15.2438      2.00000
    168     -15.2231      2.00000
    169     -15.2100      2.00000
    170     -15.1953      2.00000
    171     -15.1823      2.00000
    172     -15.1751      2.00000
    173     -15.1674      2.00000
    174     -15.1558      2.00000
    175     -15.1064      2.00000
    176     -15.1006      2.00000
    177     -15.0898      2.00000
    178     -15.0730      2.00000
    179     -15.0667      2.00000
    180     -15.0491      2.00000
    181     -15.0334      2.00000
    182     -15.0193      2.00000
    183     -15.0073      2.00000
    184     -14.9832      2.00000
    185     -14.9779      2.00000
    186     -14.9682      2.00000
    187     -14.9578      2.00000
    188     -14.9532      2.00000
    189     -14.8824      2.00000
    190     -14.8679      2.00000
    191     -14.8499      2.00000
    192     -14.8374      2.00000
    193     -14.8239      2.00000
    194     -14.8135      2.00000
    195     -14.8042      2.00000
    196     -14.6952      2.00000
    197     -13.9032      2.00000
    198     -10.8712      2.00000
    199      -5.3618      2.00000
    200      -5.2819      2.00000
    201      -5.2063      2.00000
    202      -5.1856      2.00000
    203      -5.1366      2.00000
    204      -5.1002      2.00000
    205      -5.0702      2.00000
    206      -5.0395      2.00000
    207      -5.0136      2.00000
    208      -4.9952      2.00000
    209      -4.9122      2.00000
    210      -4.8972      2.00000
    211      -4.8809      2.00000
    212      -4.7986      2.00000
    213      -4.7737      2.00000
    214      -4.7232      2.00000
    215      -4.6297      2.00000
    216      -4.5739      2.00000
    217      -3.4907      2.00000
    218      -3.4360      2.00000
    219      -3.3614      2.00000
    220      -3.2578      2.00000
    221      -3.2265      2.00000
    222      -3.2098      2.00000
    223      -3.1664      2.00000
    224      -3.1500      2.00000
    225      -3.1181      2.00000
    226      -3.0885      2.00000
    227      -3.0495      2.00000
    228      -3.0436      2.00000
    229      -3.0329      2.00000
    230      -3.0091      2.00000
    231      -2.9843      2.00000
    232      -2.9740      2.00000
    233      -2.9568      2.00000
    234      -2.9499      2.00000
    235      -2.8939      2.00000
    236      -2.8853      2.00000
    237      -2.8533      2.00000
    238      -2.8351      2.00000
    239      -2.8249      2.00000
    240      -2.7982      2.00000
    241      -2.7797      2.00000
    242      -2.7614      2.00000
    243      -2.7475      2.00000
    244      -2.7258      2.00000
    245      -2.7053      2.00000
    246      -2.6926      2.00000
    247      -2.6762      2.00000
    248      -2.6598      2.00000
    249      -2.6427      2.00000
    250      -2.6280      2.00000
    251      -2.6165      2.00000
    252      -2.6039      2.00000
    253      -2.5810      2.00000
    254      -2.5712      2.00000
    255      -2.5602      2.00000
    256      -2.5415      2.00000
    257      -2.5249      2.00000
    258      -2.4978      2.00000
    259      -2.4795      2.00000
    260      -2.4696      2.00000
    261      -2.4382      2.00000
    262      -2.4264      2.00000
    263      -2.3900      2.00000
    264      -2.3777      2.00000
    265      -2.3768      2.00000
    266      -2.3424      2.00000
    267      -2.2946      2.00000
    268      -2.2719      2.00000
    269      -2.2480      2.00000
    270      -2.2074      2.00000
    271      -2.1842      2.00000
    272      -2.1532      2.00000
    273      -2.0549      2.00000
    274      -1.9441      2.00000
    275      -1.5584      2.00000
    276      -1.2342      2.00000
    277      -1.2010      2.00000
    278      -1.1137      2.00000
    279      -1.0981      2.00000
    280      -1.0637      2.00000
    281      -1.0204      2.00000
    282      -0.9871      2.00000
    283      -0.9455      2.00000
    284      -0.9277      2.00000
    285      -0.8908      2.00000
    286      -0.8503      2.00000
    287      -0.8330      2.00000
    288      -0.8270      2.00000
    289      -0.8029      2.00000
    290      -0.7744      2.00000
    291      -0.7628      2.00000
    292      -0.7483      2.00000
    293      -0.7176      2.00000
    294      -0.7021      2.00000
    295      -0.6961      2.00000
    296      -0.6778      2.00000
    297      -0.6742      2.00000
    298      -0.6672      2.00000
    299      -0.6274      2.00000
    300      -0.6205      2.00000
    301      -0.6180      2.00000
    302      -0.5908      2.00000
    303      -0.5748      2.00000
    304      -0.5603      2.00000
    305      -0.5375      2.00000
    306      -0.5138      2.00000
    307      -0.5005      2.00000
    308      -0.4931      2.00000
    309      -0.4757      2.00000
    310      -0.4651      2.00000
    311      -0.4499      2.00000
    312      -0.4242      2.00000
    313      -0.4122      2.00000
    314      -0.4020      2.00000
    315      -0.3866      2.00000
    316      -0.3663      2.00000
    317      -0.3585      2.00000
    318      -0.3359      2.00000
    319      -0.3195      2.00000
    320      -0.3111      2.00000
    321      -0.3019      2.00000
    322      -0.2733      2.00000
    323      -0.2578      2.00000
    324      -0.2442      2.00000
    325      -0.2210      2.00000
    326      -0.2041      2.00000
    327      -0.1917      2.00000
    328      -0.1720      2.00000
    329      -0.1518      2.00000
    330      -0.1375      2.00000
    331      -0.1181      2.00000
    332      -0.0961      2.00000
    333      -0.0814      2.00000
    334      -0.0552      2.00000
    335      -0.0436      2.00000
    336      -0.0365      2.00000
    337      -0.0321      2.00000
    338       0.0000      2.00000
    339       0.0069      2.00000
    340       0.0280      2.00000
    341       0.0588      2.00000
    342       0.0837      2.00000
    343       0.1020      2.00000
    344       0.1131      2.00000
    345       0.1352      2.00000
    346       0.1474      2.00000
    347       0.1592      2.00000
    348       0.1669      2.00000
    349       0.2002      2.00000
    350       0.2141      2.00000
    351       0.2392      2.00000
    352       0.2844      2.00000
    353       0.3155      2.00000
    354       0.3252      2.00000
    355       0.3499      2.00000
    356       0.3871      2.00000
    357       0.4024      2.00000
    358       0.4309      2.00000
    359       0.4485      2.00000
    360       0.4789      2.00000
    361       0.5588      2.00000
    362       0.5793      2.00000
    363       0.6383      2.00000
    364       0.6564      2.00000
    365       0.6701      2.00000
    366       0.6848      2.00000
    367       0.7080      2.00000
    368       0.7831      2.00000
    369       0.8092      2.00000
    370       0.8417      2.00000
    371       0.8888      2.00000
    372       0.9310      2.00000
    373       0.9534      2.00000
    374       0.9592      2.00000
    375       0.9924      2.00000
    376       0.9992      2.00000
    377       1.0242      2.00000
    378       1.0355      2.00000
    379       1.0486      2.00000
    380       1.0823      2.00000
    381       1.0931      2.00000
    382       1.1248      2.00000
    383       1.1319      2.00000
    384       1.1451      2.00000
    385       1.1622      2.00000
    386       1.1788      2.00000
    387       1.1802      2.00000
    388       1.1950      2.00000
    389       1.2305      2.00000
    390       1.2475      2.00000
    391       1.2531      2.00000
    392       1.2718      2.00000
    393       1.2839      2.00000
    394       1.2982      2.00000
    395       1.3076      2.00000
    396       1.3315      2.00000
    397       1.3421      2.00000
    398       1.3480      2.00000
    399       1.3665      2.00000
    400       1.3776      2.00000
    401       1.3811      2.00000
    402       1.3961      2.00000
    403       1.4065      2.00000
    404       1.4217      2.00000
    405       1.4438      2.00000
    406       1.4586      2.00000
    407       1.4668      2.00000
    408       1.4743      2.00000
    409       1.4879      2.00000
    410       1.5045      2.00000
    411       1.5267      2.00000
    412       1.5415      2.00000
    413       1.5690      2.00000
    414       1.5873      2.00000
    415       1.6074      2.00000
    416       1.6246      2.00000
    417       1.6307      2.00000
    418       1.6421      2.00000
    419       1.6628      2.00000
    420       1.6722      2.00000
    421       1.6888      2.00000
    422       1.7187      2.00000
    423       1.7480      2.00000
    424       1.7553      2.00000
    425       1.8530      2.00000
    426       1.8704      2.00000
    427       1.8879      2.00000
    428       1.9188      2.00000
    429       1.9954      2.00000
    430       2.9352      2.00000
    431       2.9892      2.00000
    432       3.1225      2.00000
    433       7.5326      0.00000
    434       8.0127      0.00000
    435       8.0475      0.00000
    436       8.0897      0.00000
    437       8.2877      0.00000
    438       8.3192      0.00000
    439       8.3305      0.00000
    440       8.3609      0.00000
    441       8.3912      0.00000
    442       8.4436      0.00000
    443       8.4912      0.00000
    444       8.5002      0.00000
    445       8.5419      0.00000
    446       8.5589      0.00000
    447       8.6060      0.00000
    448       8.6277      0.00000
    449       8.6714      0.00000
    450       8.6909      0.00000
    451       8.7279      0.00000
    452       8.7612      0.00000
    453       8.7666      0.00000
    454       8.7807      0.00000
    455       8.8026      0.00000
    456       8.8084      0.00000
    457       8.8412      0.00000
    458       8.8461      0.00000
    459       8.8727      0.00000
    460       8.8762      0.00000
    461       8.9124      0.00000
    462       8.9454      0.00000
    463       8.9582      0.00000
    464       8.9794      0.00000
    465       9.0108      0.00000
    466       9.0174      0.00000
    467       9.0438      0.00000
    468       9.0707      0.00000
    469       9.0804      0.00000
    470       9.1003      0.00000
    471       9.1195      0.00000
    472       9.1260      0.00000
    473       9.1483      0.00000
    474       9.1668      0.00000
    475       9.1794      0.00000
    476       9.1883      0.00000
    477       9.2118      0.00000
    478       9.2251      0.00000
    479       9.2324      0.00000
    480       9.2423      0.00000
    481       9.2519      0.00000
    482       9.2589      0.00000
    483       9.2802      0.00000
    484       9.2883      0.00000
    485       9.2932      0.00000
    486       9.3086      0.00000
    487       9.3164      0.00000
    488       9.3376      0.00000
    489       9.3491      0.00000
    490       9.3508      0.00000
    491       9.3775      0.00000
    492       9.3962      0.00000
    493       9.3998      0.00000
    494       9.4201      0.00000
    495       9.4333      0.00000
    496       9.4603      0.00000
    497       9.4783      0.00000
    498       9.4845      0.00000
    499       9.5018      0.00000
    500       9.5135      0.00000
    501       9.5379      0.00000
    502       9.5507      0.00000
    503       9.5618      0.00000
    504       9.5706      0.00000
    505       9.5947      0.00000
    506       9.6235      0.00000
    507       9.6359      0.00000
    508       9.6617      0.00000
    509       9.6712      0.00000
    510       9.6760      0.00000
    511       9.7031      0.00000
    512       9.7236      0.00000
    513       9.7428      0.00000
    514       9.7650      0.00000
    515       9.7772      0.00000
    516       9.7924      0.00000
    517       9.8133      0.00000
    518       9.8302      0.00000
    519       9.8509      0.00000
    520       9.8596      0.00000
    521       9.8876      0.00000
    522       9.9210      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
 12.401 -15.107   0.022  -0.068  -0.043  -0.028   0.085   0.054
-15.107  18.423  -0.028   0.086   0.055   0.036  -0.109  -0.069
  0.022  -0.028  -8.601   0.026   0.020  10.355  -0.035  -0.027
 -0.068   0.086   0.026  -8.678  -0.053  -0.035  10.459   0.071
 -0.043   0.055   0.020  -0.053  -8.631  -0.027   0.071  10.396
 -0.028   0.036  10.355  -0.035  -0.027 -12.321   0.047   0.036
  0.085  -0.109  -0.035  10.459   0.071   0.047 -12.460  -0.095
  0.054  -0.069  -0.027   0.071  10.396   0.036  -0.095 -12.376
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.083   0.257   0.165  -0.036   0.112   0.073
  0.521   0.138  -0.079   0.239   0.154  -0.020   0.062   0.040
 -0.083  -0.079   2.209  -0.038  -0.043   0.262  -0.036  -0.031
  0.257   0.239  -0.038   2.376   0.112  -0.036   0.378   0.080
  0.165   0.154  -0.043   0.112   2.261  -0.030   0.080   0.306
 -0.036  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.112   0.062  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.306  -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    1.32
    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  -16777.27490-16777.25754-15967.78093    -0.01126     0.00137    -0.00155
  Hartree  5650.33318  5650.34549  5988.74009    -0.00702     0.00089    -0.00157
  E(xc)   -4052.82118 -4052.82127 -4048.67567    -0.00014     0.00000    -0.00001
  Local   -2124.70816 -2124.74127 -3199.29255     0.01534    -0.00230     0.00315
  n-local -2180.82025 -2180.81998 -2192.01977     0.00222     0.00000     0.00010
  augment  1163.39849  1163.40075  1162.78875     0.00002    -0.00001    -0.00002
  Kinetic 15129.21621 15129.21545 15060.27993    -0.00034    -0.00001    -0.00013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.65488   -38.65665   -41.93843    -0.00117    -0.00005    -0.00003
  in kB     -37.79957   -37.80129   -41.01046    -0.00115    -0.00005    -0.00003
  external pressure =      -38.87 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
 -----------------------------------------------------------------------------------------------
   0.919E+02 0.766E+01 0.111E+03   -.110E+03 0.140E+01 -.139E+03   0.176E+02 -.906E+01 0.276E+02   -.106E-02 0.808E-04 -.111E-02
   0.931E+02 0.303E+01 0.104E+03   -.110E+03 0.666E+01 -.131E+03   0.169E+02 -.970E+01 0.267E+02   -.105E-02 0.826E-04 -.156E-02
   0.731E+02 -.283E+01 0.911E+02   -.885E+02 0.135E+02 -.118E+03   0.154E+02 -.107E+02 0.274E+02   -.562E-03 0.909E-04 -.628E-03
   -.890E+02 -.237E+01 -.100E+03   0.106E+03 -.796E+01 0.128E+03   -.166E+02 0.103E+02 -.276E+02   0.577E-03 -.181E-03 0.900E-03
   -.726E+02 -.117E+01 -.117E+03   0.888E+02 -.906E+01 0.146E+03   -.162E+02 0.102E+02 -.286E+02   0.500E-03 -.964E-04 0.146E-02
   -.832E+02 0.489E+01 -.953E+02   0.983E+02 -.162E+02 0.122E+03   -.151E+02 0.113E+02 -.271E+02   0.432E-03 -.129E-03 0.137E-02
   -.526E+02 0.758E+02 0.111E+03   0.536E+02 -.956E+02 -.139E+03   -.969E+00 0.198E+02 0.276E+02   0.459E-03 -.962E-03 -.111E-02
   -.492E+02 0.791E+02 0.104E+03   0.493E+02 -.986E+02 -.131E+03   -.700E-01 0.195E+02 0.267E+02   0.452E-03 -.952E-03 -.156E-02
   -.341E+02 0.648E+02 0.911E+02   0.325E+02 -.834E+02 -.118E+03   0.158E+01 0.187E+02 0.274E+02   0.202E-03 -.531E-03 -.628E-03
   0.466E+02 -.759E+02 -.100E+03   -.459E+02 0.955E+02 0.128E+03   -.654E+00 -.195E+02 -.276E+02   -.129E-03 0.591E-03 0.897E-03
   0.373E+02 -.623E+02 -.117E+03   -.366E+02 0.815E+02 0.146E+03   -.771E+00 -.191E+02 -.286E+02   -.167E-03 0.480E-03 0.146E-02
   0.374E+02 -.745E+02 -.953E+02   -.351E+02 0.932E+02 0.122E+03   -.227E+01 -.187E+02 -.271E+02   -.108E-03 0.439E-03 0.138E-02
   -.393E+02 -.834E+02 0.111E+03   0.560E+02 0.942E+02 -.139E+03   -.167E+02 -.107E+02 0.276E+02   0.604E-03 0.880E-03 -.111E-02
   -.439E+02 -.822E+02 0.104E+03   0.608E+02 0.920E+02 -.131E+03   -.169E+02 -.982E+01 0.267E+02   0.595E-03 0.866E-03 -.156E-02
   -.390E+02 -.619E+02 0.911E+02   0.560E+02 0.699E+02 -.118E+03   -.170E+02 -.798E+01 0.274E+02   0.359E-03 0.441E-03 -.629E-03
   0.425E+02 0.783E+02 -.100E+03   -.597E+02 -.875E+02 0.128E+03   0.172E+02 0.920E+01 -.276E+02   -.449E-03 -.409E-03 0.898E-03
   0.353E+02 0.635E+02 -.117E+03   -.523E+02 -.724E+02 0.146E+03   0.170E+02 0.890E+01 -.286E+02   -.330E-03 -.385E-03 0.146E-02
   0.459E+02 0.696E+02 -.953E+02   -.632E+02 -.770E+02 0.122E+03   0.173E+02 0.739E+01 -.271E+02   -.326E-03 -.310E-03 0.137E-02
   -.948E+02 -.517E+01 0.106E+03   0.112E+03 -.411E+01 -.133E+03   -.175E+02 0.928E+01 0.270E+02   0.101E-02 -.291E-04 -.134E-02
   -.945E+02 -.260E+01 0.995E+02   0.112E+03 -.694E+01 -.125E+03   -.174E+02 0.955E+01 0.260E+02   0.908E-03 -.854E-04 -.102E-02
   -.990E+02 -.944E+01 0.110E+03   0.118E+03 0.130E+01 -.138E+03   -.187E+02 0.814E+01 0.279E+02   0.158E-02 -.194E-03 -.104E-02
   0.895E+02 0.825E+00 -.977E+02   -.106E+03 0.965E+01 0.125E+03   0.164E+02 -.105E+02 -.271E+02   -.641E-03 0.134E-03 0.117E-02
   0.885E+02 0.370E+01 -.105E+03   -.106E+03 0.618E+01 0.133E+03   0.171E+02 -.988E+01 -.282E+02   -.633E-03 0.256E-03 0.105E-02
   0.977E+02 0.494E+01 -.109E+03   -.116E+03 0.425E+01 0.135E+03   0.180E+02 -.919E+01 -.260E+02   -.133E-02 0.113E-03 0.818E-03
   0.519E+02 -.795E+02 0.106E+03   -.526E+02 0.993E+02 -.133E+03   0.728E+00 -.198E+02 0.270E+02   -.477E-03 0.889E-03 -.134E-02
   0.495E+02 -.805E+02 0.995E+02   -.499E+02 0.100E+03 -.125E+03   0.455E+00 -.199E+02 0.260E+02   -.379E-03 0.829E-03 -.101E-02
   0.577E+02 -.810E+02 0.110E+03   -.599E+02 0.101E+03 -.138E+03   0.228E+01 -.202E+02 0.279E+02   -.621E-03 0.146E-02 -.104E-02
   -.455E+02 0.771E+02 -.977E+02   0.446E+02 -.966E+02 0.125E+03   0.844E+00 0.195E+02 -.271E+02   0.204E-03 -.623E-03 0.117E-02
   -.474E+02 0.748E+02 -.105E+03   0.474E+02 -.945E+02 0.133E+03   0.182E-01 0.197E+02 -.282E+02   0.938E-04 -.678E-03 0.105E-02
   -.531E+02 0.821E+02 -.109E+03   0.541E+02 -.102E+03 0.135E+03   -.102E+01 0.201E+02 -.260E+02   0.566E-03 -.121E-02 0.818E-03
   0.429E+02 0.847E+02 0.106E+03   -.597E+02 -.952E+02 -.133E+03   0.168E+02 0.105E+02 0.270E+02   -.532E-03 -.858E-03 -.134E-02
   0.450E+02 0.831E+02 0.995E+02   -.620E+02 -.934E+02 -.125E+03   0.170E+02 0.103E+02 0.260E+02   -.527E-03 -.742E-03 -.101E-02
   0.413E+02 0.904E+02 0.110E+03   -.577E+02 -.103E+03 -.138E+03   0.164E+02 0.121E+02 0.279E+02   -.953E-03 -.127E-02 -.104E-02
   -.440E+02 -.779E+02 -.977E+02   0.613E+02 0.869E+02 0.125E+03   -.173E+02 -.901E+01 -.271E+02   0.438E-03 0.486E-03 0.117E-02
   -.410E+02 -.785E+02 -.105E+03   0.581E+02 0.883E+02 0.133E+03   -.171E+02 -.985E+01 -.282E+02   0.538E-03 0.420E-03 0.105E-02
   -.446E+02 -.871E+02 -.109E+03   0.615E+02 0.980E+02 0.135E+03   -.169E+02 -.110E+02 -.260E+02   0.762E-03 0.109E-02 0.816E-03
   -.637E+02 -.279E+02 0.711E+01   0.894E+02 0.475E+02 -.731E+01   -.257E+02 -.197E+02 0.196E+00   0.108E-02 0.963E-03 0.198E-03
   -.631E+02 -.257E+02 0.316E+01   0.887E+02 0.451E+02 -.324E+01   -.256E+02 -.194E+02 0.782E-01   0.108E-02 0.943E-03 -.255E-03
   -.655E+02 -.208E+02 -.107E+02   0.916E+02 0.394E+02 0.100E+02   -.261E+02 -.186E+02 0.672E+00   0.944E-03 0.724E-03 -.615E-04
   0.637E+02 0.270E+02 0.302E+01   -.894E+02 -.466E+02 -.286E+01   0.257E+02 0.196E+02 -.164E+00   -.105E-02 -.929E-03 -.313E-03
   0.637E+02 0.262E+02 -.395E+01   -.896E+02 -.455E+02 0.451E+01   0.259E+02 0.194E+02 -.554E+00   -.101E-02 -.943E-03 0.328E-03
   0.634E+02 0.231E+02 0.165E+01   -.890E+02 -.421E+02 -.125E+01   0.256E+02 0.190E+02 -.398E+00   -.103E-02 -.819E-03 0.357E-03
   0.560E+02 -.412E+02 0.712E+01   -.859E+02 0.536E+02 -.731E+01   0.299E+02 -.124E+02 0.196E+00   -.137E-02 0.458E-03 0.198E-03
   0.538E+02 -.418E+02 0.316E+01   -.834E+02 0.542E+02 -.324E+01   0.296E+02 -.124E+02 0.782E-01   -.136E-02 0.464E-03 -.254E-03
   0.507E+02 -.463E+02 -.107E+02   -.799E+02 0.596E+02 0.100E+02   0.292E+02 -.133E+02 0.672E+00   -.110E-02 0.459E-03 -.611E-04
   -.552E+02 0.417E+02 0.302E+01   0.850E+02 -.541E+02 -.286E+01   -.298E+02 0.124E+02 -.164E+00   0.133E-02 -.444E-03 -.311E-03
   -.545E+02 0.421E+02 -.395E+01   0.842E+02 -.548E+02 0.451E+01   -.297E+02 0.128E+02 -.555E+00   0.132E-02 -.405E-03 0.328E-03
   -.517E+02 0.434E+02 0.165E+01   0.809E+02 -.560E+02 -.125E+01   -.293E+02 0.127E+02 -.398E+00   0.122E-02 -.484E-03 0.356E-03
   0.772E+01 0.691E+02 0.712E+01   -.351E+01 -.101E+03 -.731E+01   -.421E+01 0.321E+02 0.196E+00   0.288E-03 -.142E-02 0.197E-03
   0.933E+01 0.675E+02 0.316E+01   -.528E+01 -.993E+02 -.324E+01   -.404E+01 0.319E+02 0.782E-01   0.276E-03 -.141E-02 -.255E-03
   0.147E+02 0.671E+02 -.107E+02   -.117E+02 -.990E+02 0.100E+02   -.306E+01 0.319E+02 0.672E+00   0.155E-03 -.118E-02 -.614E-04
   -.849E+01 -.686E+02 0.302E+01   0.436E+01 0.101E+03 -.286E+01   0.412E+01 -.320E+02 -.164E+00   -.280E-03 0.137E-02 -.311E-03
   -.919E+01 -.683E+02 -.395E+01   0.537E+01 0.100E+03 0.451E+01   0.381E+01 -.321E+02 -.555E+00   -.312E-03 0.135E-02 0.327E-03
   -.117E+02 -.664E+02 0.165E+01   0.805E+01 0.981E+02 -.125E+01   0.367E+01 -.317E+02 -.398E+00   -.192E-03 0.130E-02 0.356E-03
   -.849E+02 0.112E+02 0.685E+01   0.113E+03 0.383E+01 -.745E+01   -.282E+02 -.150E+02 0.593E+00   0.127E-02 0.170E-03 0.157E-03
   -.851E+02 0.987E+01 0.275E+01   0.113E+03 0.512E+01 -.282E+01   -.283E+02 -.150E+02 0.734E-01   0.129E-02 0.157E-03 -.248E-03
   -.998E+02 0.243E+02 -.175E+02   0.130E+03 -.996E+01 0.190E+02   -.300E+02 -.143E+02 -.149E+01   0.100E-02 0.191E-03 0.220E-03
   0.853E+02 -.105E+02 0.639E+01   -.114E+03 -.453E+01 -.703E+01   0.283E+02 0.150E+02 0.629E+00   -.126E-02 -.127E-03 -.296E-03
   0.872E+02 -.138E+02 0.171E+01   -.116E+03 -.853E+00 -.257E+01   0.286E+02 0.147E+02 0.852E+00   -.118E-02 -.328E-03 0.123E-03
   0.881E+02 -.106E+02 0.999E+01   -.117E+03 -.400E+01 -.120E+02   0.286E+02 0.146E+02 0.199E+01   -.127E-02 -.762E-04 -.319E-04
   0.328E+02 -.791E+02 0.685E+01   -.599E+02 0.961E+02 -.745E+01   0.271E+02 -.169E+02 0.593E+00   -.784E-03 0.102E-02 0.154E-03
   0.340E+02 -.787E+02 0.275E+01   -.611E+02 0.956E+02 -.283E+01   0.271E+02 -.170E+02 0.734E-01   -.782E-03 0.104E-02 -.247E-03
   0.289E+02 -.986E+02 -.175E+02   -.563E+02 0.117E+03 0.190E+02   0.274E+02 -.189E+02 -.149E+01   -.668E-03 0.774E-03 0.223E-03
   -.336E+02 0.791E+02 0.640E+01   0.607E+02 -.961E+02 -.703E+01   -.272E+02 0.170E+02 0.629E+00   0.741E-03 -.103E-02 -.297E-03
   -.316E+02 0.825E+02 0.171E+01   0.587E+02 -.999E+02 -.257E+01   -.271E+02 0.175E+02 0.852E+00   0.875E-03 -.857E-03 0.122E-03
   -.348E+02 0.816E+02 0.999E+01   0.618E+02 -.991E+02 -.120E+02   -.270E+02 0.175E+02 0.199E+01   0.700E-03 -.106E-02 -.297E-04
   0.521E+02 0.680E+02 0.685E+01   -.532E+02 -.999E+02 -.745E+01   0.111E+01 0.319E+02 0.593E+00   -.488E-03 -.119E-02 0.156E-03
   0.511E+02 0.688E+02 0.275E+01   -.523E+02 -.101E+03 -.283E+01   0.115E+01 0.320E+02 0.734E-01   -.510E-03 -.120E-02 -.247E-03
   0.709E+02 0.743E+02 -.175E+02   -.735E+02 -.107E+03 0.190E+02   0.262E+01 0.332E+02 -.149E+01   -.335E-03 -.965E-03 0.222E-03
   -.518E+02 -.686E+02 0.639E+01   0.529E+02 0.101E+03 -.703E+01   -.110E+01 -.320E+02 0.629E+00   0.521E-03 0.116E-02 -.296E-03
   -.556E+02 -.686E+02 0.171E+01   0.572E+02 0.101E+03 -.257E+01   -.159E+01 -.322E+02 0.851E+00   0.305E-03 0.119E-02 0.121E-03
   -.533E+02 -.710E+02 0.999E+01   0.549E+02 0.103E+03 -.120E+02   -.162E+01 -.321E+02 0.199E+01   0.571E-03 0.114E-02 -.314E-04
   -.807E-03 -.426E-03 0.280E+02   0.821E-03 0.440E-03 -.607E+02   -.116E-04 -.705E-05 0.327E+02   -.114E-05 0.101E-07 -.994E-03
   -.227E-03 -.787E-03 0.365E+02   0.209E-03 0.816E-03 -.691E+02   0.203E-04 -.276E-04 0.326E+02   -.504E-06 0.936E-06 -.146E-02
   0.382E-03 -.572E-03 -.315E+02   -.406E-03 0.584E-03 0.316E+02   0.277E-04 -.141E-05 -.187E+00   0.340E-06 -.984E-06 -.323E-04
   0.304E-03 0.719E-03 0.342E+02   -.299E-03 -.698E-03 -.670E+02   -.725E-05 -.253E-04 0.328E+02   0.256E-06 0.160E-05 -.128E-02
   0.394E-03 -.311E-03 0.541E+02   -.384E-03 0.368E-03 -.802E+02   -.127E-04 -.533E-04 0.261E+02   0.187E-05 0.100E-05 0.405E-03
   -.341E-03 0.526E-03 0.358E+02   0.477E-03 -.476E-03 -.686E+02   -.136E-03 -.471E-04 0.328E+02   0.151E-05 -.680E-06 -.959E-03
   0.106E+03 0.494E+02 0.744E+01   -.104E+03 -.500E+02 -.763E+01   -.196E+01 0.606E+00 0.189E+00   -.434E-03 -.637E-03 0.550E-04
   0.106E+03 0.480E+02 0.175E+02   -.104E+03 -.487E+02 -.169E+02   -.193E+01 0.746E+00 -.653E+00   -.354E-03 -.490E-03 -.554E-03
   0.922E+02 0.113E+02 -.475E+02   -.917E+02 -.147E+02 0.468E+02   -.484E+00 0.331E+01 0.768E+00   -.475E-03 -.700E-03 0.320E-03
   -.107E+03 -.495E+02 0.118E+02   0.105E+03 0.502E+02 -.116E+02   0.193E+01 -.698E+00 -.182E+00   0.423E-03 0.591E-03 -.510E-03
   -.101E+03 -.374E+02 0.195E+02   0.994E+02 0.385E+02 -.187E+02   0.173E+01 -.115E+01 -.833E+00   0.247E-03 0.412E-03 0.504E-03
   -.107E+03 -.498E+02 0.485E+01   0.105E+03 0.508E+02 -.536E+01   0.193E+01 -.104E+01 0.507E+00   0.445E-03 0.714E-03 0.154E-03
   -.957E+02 0.670E+02 0.744E+01   0.952E+02 -.650E+02 -.763E+01   0.454E+00 -.200E+01 0.189E+00   0.771E-03 -.564E-04 0.564E-04
   -.946E+02 0.678E+02 0.175E+02   0.942E+02 -.658E+02 -.169E+02   0.321E+00 -.205E+01 -.653E+00   0.601E-03 -.608E-04 -.554E-03
   -.559E+02 0.742E+02 -.475E+02   0.586E+02 -.721E+02 0.468E+02   -.263E+01 -.208E+01 0.768E+00   0.838E-03 -.697E-04 0.316E-03
   0.962E+02 -.676E+02 0.118E+02   -.958E+02 0.656E+02 -.116E+02   -.361E+00 0.202E+01 -.182E+00   -.724E-03 0.650E-04 -.511E-03
   0.829E+02 -.689E+02 0.195E+02   -.831E+02 0.668E+02 -.187E+02   0.129E+00 0.207E+01 -.833E+00   -.482E-03 0.484E-05 0.504E-03
   0.964E+02 -.675E+02 0.485E+01   -.964E+02 0.653E+02 -.536E+01   -.622E-01 0.219E+01 0.507E+00   -.840E-03 0.295E-04 0.152E-03
   -.102E+02 -.116E+03 0.745E+01   0.867E+01 0.115E+03 -.763E+01   0.150E+01 0.139E+01 0.189E+00   -.334E-03 0.692E-03 0.482E-04
   -.114E+02 -.116E+03 0.175E+02   0.982E+01 0.114E+03 -.169E+02   0.161E+01 0.130E+01 -.653E+00   -.242E-03 0.553E-03 -.551E-03
   -.363E+02 -.855E+02 -.475E+02   0.332E+02 0.868E+02 0.468E+02   0.311E+01 -.124E+01 0.768E+00   -.366E-03 0.760E-03 0.318E-03
   0.104E+02 0.117E+03 0.118E+02   -.888E+01 -.116E+03 -.116E+02   -.157E+01 -.132E+01 -.182E+00   0.304E-03 -.662E-03 -.510E-03
   0.182E+02 0.106E+03 0.195E+02   -.163E+02 -.105E+03 -.187E+02   -.186E+01 -.923E+00 -.833E+00   0.237E-03 -.421E-03 0.497E-03
   0.102E+02 0.117E+03 0.485E+01   -.834E+01 -.116E+03 -.536E+01   -.186E+01 -.115E+01 0.507E+00   0.392E-03 -.744E-03 0.156E-03
   0.834E-03 0.159E-02 -.411E+02   -.840E-03 -.156E-02 0.416E+02   0.441E-05 -.252E-04 -.464E+00   -.109E-05 0.112E-05 -.212E-03
   0.130E-02 0.150E-02 -.586E+02   -.126E-02 -.148E-02 0.595E+02   -.276E-04 -.246E-04 -.866E+00   -.313E-05 0.599E-07 0.791E-03
   0.934E-03 -.183E-02 -.479E+02   -.931E-03 0.181E-02 0.478E+02   0.427E-05 0.304E-04 0.176E+00   -.819E-07 0.124E-05 0.740E-03
   -.812E-03 -.208E-02 0.609E+02   0.818E-03 0.207E-02 -.608E+02   0.316E-05 0.220E-04 -.131E+00   -.563E-06 -.222E-05 -.108E-02
   0.150E-02 0.136E-02 0.460E+02   -.145E-02 -.134E-02 -.459E+02   -.613E-04 -.382E-04 -.259E-01   -.310E-05 -.179E-07 0.101E-03
   -.141E-02 -.405E-02 0.517E+02   0.140E-02 0.396E-02 -.523E+02   0.239E-04 0.893E-04 0.628E+00   0.440E-06 0.783E-06 -.106E-03
   -.474E-03 -.229E-02 -.482E+02   0.489E-03 0.225E-02 0.483E+02   -.643E-05 0.366E-04 -.292E-01   -.105E-05 -.221E-07 0.147E-03
   -.272E-03 -.180E-02 -.364E+02   0.289E-03 0.178E-02 0.374E+02   -.113E-04 0.288E-04 -.101E+01   -.327E-06 -.119E-05 0.327E-03
   -.166E-03 -.276E-02 -.772E+02   0.168E-03 0.270E-02 0.763E+02   0.607E-05 0.645E-04 0.915E+00   -.104E-05 0.138E-05 0.417E-03
   0.256E-02 0.105E-02 0.551E+02   -.252E-02 -.103E-02 -.555E+02   -.442E-04 -.264E-04 0.416E+00   -.483E-06 0.359E-06 -.637E-03
   0.176E-02 0.106E-02 0.653E+02   -.175E-02 -.105E-02 -.647E+02   -.266E-04 -.817E-05 -.624E+00   0.144E-05 -.114E-05 -.450E-03
   0.464E-03 0.225E-03 0.256E+02   -.462E-03 -.217E-03 -.266E+02   -.135E-05 -.789E-05 0.986E+00   -.100E-05 0.190E-05 -.411E-03
   0.984E+01 0.408E+02 0.580E+01   -.110E+02 -.402E+02 -.585E+01   0.114E+01 -.634E+00 0.547E-01   -.195E-03 -.498E-05 0.118E-03
   0.951E+01 0.401E+02 0.275E+01   -.107E+02 -.393E+02 -.227E+01   0.117E+01 -.746E+00 -.478E+00   -.169E-03 -.285E-04 -.297E-03
   0.573E+01 0.435E+02 -.111E+02   -.616E+01 -.427E+02 0.109E+02   0.443E+00 -.728E+00 0.128E+00   -.295E-03 -.718E-04 -.400E-04
   -.977E+01 -.406E+02 0.416E+01   0.109E+02 0.400E+02 -.397E+01   -.112E+01 0.698E+00 -.196E+00   0.186E-03 0.237E-04 -.245E-03
   -.774E+01 -.415E+02 -.121E+01   0.873E+01 0.408E+02 0.177E+01   -.100E+01 0.689E+00 -.566E+00   0.189E-03 -.326E-04 0.253E-03
   -.826E+01 -.385E+02 0.484E+01   0.952E+01 0.376E+02 -.513E+01   -.126E+01 0.844E+00 0.286E+00   0.255E-03 0.169E-04 0.309E-03
   -.403E+02 -.119E+02 0.580E+01   0.403E+02 0.106E+02 -.585E+01   -.216E-01 0.131E+01 0.547E-01   0.101E-03 -.167E-03 0.118E-03
   -.395E+02 -.118E+02 0.275E+01   0.394E+02 0.104E+02 -.227E+01   0.635E-01 0.138E+01 -.478E+00   0.110E-03 -.130E-03 -.297E-03
   -.405E+02 -.168E+02 -.111E+02   0.401E+02 0.160E+02 0.109E+02   0.409E+00 0.748E+00 0.128E+00   0.208E-03 -.218E-03 -.385E-04
   0.401E+02 0.119E+02 0.416E+01   -.400E+02 -.106E+02 -.397E+01   -.446E-01 -.132E+01 -.195E+00   -.113E-03 0.149E-03 -.246E-03
   0.398E+02 0.140E+02 -.121E+01   -.397E+02 -.128E+02 0.177E+01   -.961E-01 -.121E+01 -.566E+00   -.662E-04 0.182E-03 0.254E-03
   0.375E+02 0.121E+02 0.484E+01   -.374E+02 -.106E+02 -.513E+01   -.995E-01 -.152E+01 0.286E+00   -.144E-03 0.213E-03 0.309E-03
   0.305E+02 -.289E+02 0.580E+01   -.293E+02 0.296E+02 -.585E+01   -.112E+01 -.671E+00 0.547E-01   0.936E-04 0.171E-03 0.118E-03
   0.299E+02 -.283E+02 0.275E+01   -.287E+02 0.289E+02 -.227E+01   -.123E+01 -.636E+00 -.478E+00   0.557E-04 0.160E-03 -.296E-03
   0.348E+02 -.267E+02 -.111E+02   -.339E+02 0.267E+02 0.109E+02   -.852E+00 -.200E-01 0.128E+00   0.868E-04 0.292E-03 -.382E-04
   -.303E+02 0.288E+02 0.416E+01   0.292E+02 -.294E+02 -.397E+01   0.116E+01 0.621E+00 -.195E+00   -.724E-04 -.173E-03 -.244E-03
   -.321E+02 0.274E+02 -.121E+01   0.310E+02 -.280E+02 0.177E+01   0.110E+01 0.523E+00 -.566E+00   -.123E-03 -.149E-03 0.252E-03
   -.292E+02 0.264E+02 0.484E+01   0.278E+02 -.271E+02 -.513E+01   0.136E+01 0.671E+00 0.286E+00   -.111E-03 -.230E-03 0.310E-03
   0.110E-05 0.113E-03 -.744E+02   0.126E-05 -.125E-03 0.822E+02   -.335E-05 0.102E-04 -.786E+01   0.840E-08 0.290E-06 -.256E-04
   0.602E-04 0.485E-04 -.554E+02   -.604E-04 -.562E-04 0.621E+02   -.297E-05 0.117E-04 -.661E+01   0.308E-06 -.686E-07 0.103E-03
   0.121E-03 0.147E-03 -.714E+02   -.146E-03 -.154E-03 0.793E+02   0.271E-04 0.915E-05 -.790E+01   0.123E-07 -.883E-07 0.969E-04
   -.421E-04 -.450E-04 -.748E+02   0.365E-04 0.549E-04 0.827E+02   0.589E-05 -.724E-05 -.787E+01   -.101E-06 0.820E-08 0.351E-04
   -.788E-05 -.965E-04 -.749E+02   0.105E-04 0.944E-04 0.827E+02   -.178E-05 0.397E-05 -.783E+01   0.161E-07 0.165E-06 -.142E-04
 -----------------------------------------------------------------------------------------------
   -.438E-03 0.246E-03 -.117E+03   -.417E-12 0.235E-12 -.725E-12   0.389E-03 -.214E-03 0.117E+03   -.918E-05 -.187E-04 -.357E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83507      0.67635      0.43009         0.003658     -0.004504     -0.003406
      2.85286      0.69592      7.32810         0.001307     -0.003242     -0.003897
      3.00544      0.73345     14.20447         0.009933      0.000665     -0.006641
      1.88395      7.55427      6.38267        -0.013747     -0.000230      0.004346
      1.85628      7.54929     13.28568        -0.012726      0.001610      0.006369
      1.82363      7.51912     20.23114        -0.016543     -0.001121      0.011001
      7.54888      2.11706      0.43009         0.002082      0.005420     -0.003396
      7.52304      2.12268      7.32810         0.002151      0.002770     -0.003874
      7.41424      2.23607     14.20447        -0.005531      0.008267     -0.006634
     -2.70809      6.12682      6.38267         0.007066     -0.011806      0.004342
     -2.68995      6.10536     13.28567         0.004982     -0.011832      0.006373
     -2.64749      6.09216     20.23114         0.009227     -0.013775      0.010988
      3.94428      5.47900      0.43009        -0.005721     -0.000925     -0.003400
      3.95234      5.45381      7.32810        -0.003472      0.000475     -0.003875
      3.90854      5.30289     14.20447        -0.004392     -0.008917     -0.006629
      0.82414      2.86372      6.38267         0.006695      0.012027      0.004357
      0.83365      2.89018     13.28567         0.007764      0.010209      0.006365
      0.82386      2.93354     20.23114         0.007301      0.014884      0.010988
      1.93940      7.59227      3.88108        -0.002248      0.004081     -0.001471
      1.92772      7.58877     10.78208         0.000834      0.004570      0.000467
      2.00123      7.62819     17.73697         0.003794      0.002391      0.008759
      2.89430      0.72072      2.93256         0.009797     -0.000582      0.003540
      2.87061      0.70284      9.83141         0.011173      0.001151      0.000337
      2.87542      0.66504     16.71491        -0.004875     -0.000557     -0.007246
     -2.76873      6.15584      3.88108        -0.002419     -0.003978     -0.001468
     -2.75986      6.14749     10.78208        -0.004377     -0.001565      0.000468
     -2.83074      6.19143     17.73697        -0.003986      0.002088      0.008754
      7.48085      2.14616      2.93256        -0.004373      0.008791      0.003528
      7.50818      2.13459      9.83141        -0.006577      0.009124      0.000320
      7.53850      2.15767     16.71491         0.002921     -0.003930     -0.007252
      0.82933      2.79669      3.88108         0.004648     -0.000093     -0.001459
      0.83213      2.80857     10.78208         0.003539     -0.003014      0.000459
      0.82951      2.72520     17.73697         0.000195     -0.004484      0.008757
      3.95309      5.40552      2.93256        -0.005426     -0.008203      0.003540
      3.94945      5.43498      9.83141        -0.004609     -0.010267      0.000313
      3.91431      5.44971     16.71490         0.001943      0.004501     -0.007246
     -0.85244      4.03360      1.68170        -0.002799      0.002085      0.002243
     -0.84822      4.02842      8.56858        -0.001831      0.002363     -0.000018
     -0.87466      4.07074     15.47174        -0.001803      0.002565     -0.002559
      5.62715      4.24000      5.13061         0.002157     -0.002887     -0.000327
      5.63235      4.23440     12.02518         0.004376     -0.003372      0.001959
      5.61348      4.25262     18.97795         0.000719     -0.002405      0.003665
      1.70909      5.51734      1.68170        -0.000393     -0.003432      0.002236
      1.71147      5.52362      8.56858        -0.001120     -0.002776     -0.000022
      1.68804      5.47956     15.47174        -0.001320     -0.002848     -0.002559
      3.06664      2.75326      5.13061         0.001424      0.003311     -0.000320
      3.06888      2.76055     12.02519         0.000733      0.005477      0.001954
      3.06254      2.73509     18.97795         0.001731      0.001851      0.003670
     -0.85662      6.99385      1.68170         0.003163      0.001354      0.002244
     -0.86325      6.99278      8.56858         0.002932      0.000454     -0.000019
     -0.81338      6.99452     15.47174         0.003135      0.000260     -0.002563
      5.63444      1.27915      5.13061        -0.003561     -0.000429     -0.000320
      5.62700      1.27745     12.02519        -0.005092     -0.002098      0.001958
      5.65220      1.28468     18.97795        -0.002432      0.000554      0.003676
      5.01888      1.03642      1.64500         0.005638     -0.004198     -0.000263
      5.01715      1.03347      8.56485         0.006428     -0.005006     -0.002625
      5.08389      1.03438     15.56184         0.003611     -0.004846      0.007397
     -0.24330      7.23776      5.09173        -0.007013      0.005224     -0.003120
     -0.25950      7.23712     11.97396        -0.005091      0.002508     -0.005098
     -0.24483      7.25097     18.85863        -0.006136      0.007963     -0.007829
      6.14517      3.82827      1.64501         0.000792      0.006957     -0.000291
      6.14857      3.82824      8.56485         0.001126      0.008069     -0.002626
      6.11442      3.88560     15.56185         0.002375      0.005556      0.007402
     -1.37036      4.44282      5.09173        -0.001022     -0.008680     -0.003126
     -1.36171      4.42913     11.97396         0.000379     -0.005660     -0.005103
     -1.38104      4.43488     18.85862        -0.003843     -0.009296     -0.007825
      3.16421      3.40773      1.64500        -0.006451     -0.002786     -0.000269
      3.16252      3.41070      8.56485        -0.007551     -0.003080     -0.002625
      3.12992      3.35244     15.56185        -0.005993     -0.000713      0.007405
      1.61366      4.86423      5.09173         0.008033      0.003457     -0.003123
      1.62120      4.87857     11.97396         0.004709      0.003152     -0.005102
      1.62588      4.85895     18.85862         0.009942      0.001332     -0.007824
      4.77608      8.27241      1.90234         0.000002      0.000007      0.009005
      0.00000      0.00000      8.79720         0.000002      0.000002      0.003119
      9.55215      0.00000     15.15487         0.000005      0.000010     -0.029203
     -0.00000      0.00000      5.36216        -0.000002     -0.000002      0.008521
     -0.00000      0.00000     12.31884        -0.000000      0.000005      0.010231
      0.00000      0.00000     19.33155         0.000002      0.000001      0.019920
      1.19759      2.08023      1.64086        -0.005077      0.000097      0.000381
      1.19982      2.07549      8.59324        -0.004937     -0.000112     -0.000328
      1.12830      1.89242     15.45076        -0.012075     -0.002879     -0.000743
      3.57827      6.19643      5.11921         0.005662      0.001092     -0.000496
      3.59035      6.23310     12.07739         0.008360      0.002181      0.001266
      3.59858      6.22749     18.89695         0.005451      0.002903     -0.003021
      2.37576      8.26943      1.64086         0.002454     -0.004456      0.000389
      7.15482      0.00132      8.59324         0.002564     -0.004210     -0.000329
      7.34912      0.03092     15.45076         0.008529     -0.008999     -0.000754
      2.39675      0.00067      5.11921        -0.003775      0.004351     -0.000501
     -2.41712      8.26521     12.07739        -0.006086      0.006147      0.001270
      2.35971      0.00272     18.89695        -0.005238      0.003265     -0.003022
     -3.57334      6.19516      1.64086         0.002641      0.004357      0.000381
      5.97360      6.19560      8.59324         0.002376      0.004329     -0.000330
      5.85082      6.34907     15.45076         0.003534      0.011911     -0.000733
      8.35320      2.07532      5.11921        -0.001888     -0.005448     -0.000493
     -1.17324      2.04653     12.07739        -0.002294     -0.008344      0.001270
      8.36995      2.04221     18.89695        -0.000207     -0.006180     -0.003024
     -0.00000      5.51494      6.85859        -0.000003      0.000005      0.002854
     -0.00000      5.51494     13.75838         0.000004     -0.000005      0.005163
     -0.00000      5.51493     20.62982         0.000008      0.000014      0.002861
      4.77608      2.75747      6.85124         0.000009      0.000009      0.000569
      4.77608      2.75748     13.78943        -0.000013     -0.000016     -0.002729
      4.77608      2.75747     20.64421         0.000018      0.000008     -0.000623
      4.77608      2.75747      3.39453         0.000008     -0.000003      0.003316
      4.77608      2.75747     10.34594         0.000005      0.000010      0.005878
      4.77608      2.75747     17.22517         0.000007      0.000003     -0.000578
      0.00000      5.51494      3.36471        -0.000005     -0.000004     -0.001697
      0.00000      5.51494     10.29767        -0.000007     -0.000002      0.001895
      0.00000      5.51494     17.14126         0.000001      0.000002     -0.003423
      3.66739      0.25023      1.66883         0.006960     -0.003687     -0.001087
      3.66399      0.25054      8.58054         0.006406     -0.002598      0.000695
      3.73793      0.25323     15.48807         0.006103     -0.000242      0.001934
      1.10860      8.02199      5.12233        -0.008026      0.003483     -0.000085
      1.09157      8.01996     12.02402        -0.008688      0.003309     -0.001911
      1.11146      8.02366     18.94146        -0.006476      0.003194     -0.002331
      7.50176      3.05092      1.66883        -0.000285      0.007904     -0.001074
      7.50319      3.04784      8.58054        -0.000997      0.006773      0.000690
      7.46388      3.11052     15.48808        -0.002819      0.005412      0.001922
     -2.72547      5.22149      5.12233         0.000992     -0.008701     -0.000084
     -2.71521      5.20777     12.02401         0.001486     -0.009191     -0.001917
     -2.72835      5.22313     18.94146         0.000471     -0.007214     -0.002298
      3.15910      4.97125      1.66883        -0.006686     -0.004192     -0.001080
      3.16106      4.97403      8.58054        -0.005365     -0.004235      0.000691
      3.12642      4.90866     15.48807        -0.003273     -0.005167      0.001916
      1.61687      3.30134      5.12233         0.007034      0.005221     -0.000101
      1.62363      3.31709     12.02401         0.007202      0.005882     -0.001870
      1.61689      3.29802     18.94145         0.005985      0.004018     -0.002319
      4.77608      8.27241      6.34118        -0.000001     -0.000001     -0.011725
     -0.00000      0.00000     13.33915        -0.000002      0.000004      0.010024
      9.55216      0.00000     20.30885         0.000002      0.000002     -0.006237
      4.77608      8.27241      2.88058         0.000001      0.000003     -0.012797
     -4.77608      8.27241      9.77758         0.000001      0.000002     -0.013951
 -----------------------------------------------------------------------------------
    total drift:                               -0.000059      0.000013     -0.017526


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.00223567 eV

  energy  without entropy=     -926.00223567  energy(sigma->0) =     -926.00223567
 
 d Force = 0.2655715E-03[ 0.177E-03, 0.354E-03]  d Energy = 0.2619543E-03 0.362E-05
 d Force = 0.1812308E+01[ 0.181E+01, 0.181E+01]  d Ewald  = 0.1812308E+01 0.173E-07


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.65488     -0.00117     -0.00003
     -0.00117    -38.65665     -0.00005
     -0.00003     -0.00005    -41.93843
  FORCES: max atom, RMS     0.029203    0.009085
  FORCE total and by dimension    0.103978    0.029203
  Stress total and by dimension   68.901151   41.938432
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.209E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9249
 eigenvalue spectrum of G is  1.0680  0.7819


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


    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   :      61175.29 KBytes
  max/ min on nodes  :       5728.41       4776.81

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.94: real time    8.99


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.77: real time    1.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.85: real time    1.86

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.1142393E-03  (-0.9259421E-03)
 number of electron     864.0000107 magnetization 
 augmentation part      122.8037778 magnetization 

 Broyden mixing:
  rms(total) = 0.22815E-02    rms(broyden)= 0.22722E-02
  rms(prec ) = 0.23204E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49521.93848528
  -Hartree energ DENC   =    -17289.27590824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56174055
  PAW double counting   =    101821.86528734  -101817.20651432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.23784799
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00234987 eV

  energy without entropy =     -926.00234987  energy(sigma->0) =     -926.00234987


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




----------------------------------------- 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    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4171
 total energy-change (2. order) :-0.2195884E-04  (-0.2538210E-04)
 number of electron     864.0000107 magnetization 
 augmentation part      122.8037358 magnetization 

 Broyden mixing:
  rms(total) = 0.93596E-03    rms(broyden)= 0.93277E-03
  rms(prec ) = 0.98758E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9871
  0.9871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49521.93848528
  -Hartree energ DENC   =    -17289.31067784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56433176
  PAW double counting   =    101821.90969387  -101817.25122622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.20538620
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00237183 eV

  energy without entropy =     -926.00237183  energy(sigma->0) =     -926.00237183


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




----------------------------------------- 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    0.79: 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  :  4207
 total energy-change (2. order) : 0.2807952E-05  (-0.8570326E-06)
 number of electron     864.0000107 magnetization 
 augmentation part      122.8037399 magnetization 

 Broyden mixing:
  rms(total) = 0.54882E-03    rms(broyden)= 0.54837E-03
  rms(prec ) = 0.58327E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5107
  1.0381  1.9833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49521.93848528
  -Hartree energ DENC   =    -17289.31336242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56462949
  PAW double counting   =    101822.18024716  -101817.52216799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.20260806
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00236902 eV

  energy without entropy =     -926.00236902  energy(sigma->0) =     -926.00236902


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




----------------------------------------- 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    0.68: real time    0.68
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.18

 eigenvalue-minimisations  :  3606
 total energy-change (2. order) : 0.6258633E-06  (-0.4467936E-06)
 number of electron     864.0000107 magnetization 
 augmentation part      122.8037399 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49521.93848528
  -Hartree energ DENC   =    -17289.31107418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56449052
  PAW double counting   =    101822.48913438  -101817.83149427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.20431764
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00236840 eV

  energy without entropy =     -926.00236840  energy(sigma->0) =     -926.00236840


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




 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 -71.6690       2 -71.6772       3 -71.2485       4 -71.7220       5 -71.3210
       6 -71.5234       7 -71.6690       8 -71.6772       9 -71.2485      10 -71.7220
      11 -71.3210      12 -71.5234      13 -71.6690      14 -71.6772      15 -71.2486
      16 -71.7220      17 -71.3210      18 -71.5234      19 -71.7576      20 -71.4461
      21 -71.4296      22 -71.6944      23 -71.5655      24 -71.2748      25 -71.7576
      26 -71.4461      27 -71.4296      28 -71.6944      29 -71.5655      30 -71.2748
      31 -71.7576      32 -71.4461      33 -71.4296      34 -71.6944      35 -71.5655
      36 -71.2748      37 -71.9090      38 -71.8699      39 -71.4659      40 -71.9734
      41 -71.6057      42 -71.7496      43 -71.9090      44 -71.8699      45 -71.4659
      46 -71.9734      47 -71.6057      48 -71.7496      49 -71.9090      50 -71.8699
      51 -71.4659      52 -71.9734      53 -71.6057      54 -71.7496      55 -71.9110
      56 -71.8554      57 -71.3732      58 -71.9641      59 -71.5893      60 -71.7120
      61 -71.9110      62 -71.8554      63 -71.3732      64 -71.9641      65 -71.5893
      66 -71.7120      67 -71.9110      68 -71.8554      69 -71.3732      70 -71.9641
      71 -71.5893      72 -71.7120      73 -71.4279      74 -71.3242      75 -68.7118
      76 -71.4507      77 -70.4685      78 -71.1212      79 -44.8441      80 -44.7589
      81 -43.9461      82 -44.8835      83 -44.4815      84 -44.6548      85 -44.8441
      86 -44.7589      87 -43.9461      88 -44.8835      89 -44.4815      90 -44.6548
      91 -44.8441      92 -44.7589      93 -43.9461      94 -44.8835      95 -44.4815
      96 -44.6548      97 -45.1301      98 -44.6874      99 -45.0901     100 -45.0766
     101 -44.6922     102 -44.9589     103 -45.1519     104 -44.9222     105 -44.7215
     106 -45.0731     107 -44.8367     108 -44.7159     109 -86.7522     110 -86.6990
     111 -86.2981     112 -86.8106     113 -86.4466     114 -86.5626     115 -86.7522
     116 -86.6990     117 -86.2981     118 -86.8106     119 -86.4466     120 -86.5626
     121 -86.7522     122 -86.6990     123 -86.2981     124 -86.8106     125 -86.4466
     126 -86.5626     127 -36.1629     128 -34.1021     129 -35.8310     130 -36.1640
     131 -36.0046
 
 
 
 E-fermi :   3.3955     XC(G=0): -10.0094     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2667      2.00000
      2     -36.2456      2.00000
      3     -36.2019      2.00000
      4     -36.1954      2.00000
      5     -36.1888      2.00000
      6     -36.0828      2.00000
      7     -36.0390      2.00000
      8     -36.0113      2.00000
      9     -36.0086      2.00000
     10     -36.0086      2.00000
     11     -35.9709      2.00000
     12     -35.9683      2.00000
     13     -35.9683      2.00000
     14     -35.9611      2.00000
     15     -35.8878      2.00000
     16     -35.8852      2.00000
     17     -35.8852      2.00000
     18     -35.8446      2.00000
     19     -35.8437      2.00000
     20     -35.8022      2.00000
     21     -35.8016      2.00000
     22     -35.7789      2.00000
     23     -35.7758      2.00000
     24     -35.7758      2.00000
     25     -35.6080      2.00000
     26     -35.6048      2.00000
     27     -35.6048      2.00000
     28     -35.0888      2.00000
     29     -35.0811      2.00000
     30     -35.0811      2.00000
     31     -18.5308      2.00000
     32     -18.4839      2.00000
     33     -18.4839      2.00000
     34     -18.4480      2.00000
     35     -18.3918      2.00000
     36     -18.3918      2.00000
     37     -18.3849      2.00000
     38     -18.3156      2.00000
     39     -18.3156      2.00000
     40     -18.2497      2.00000
     41     -18.1941      2.00000
     42     -18.1941      2.00000
     43     -18.1658      2.00000
     44     -18.0969      2.00000
     45     -18.0969      2.00000
     46     -18.0154      2.00000
     47     -17.9188      2.00000
     48     -17.9188      2.00000
     49     -17.7246      2.00000
     50     -17.5547      2.00000
     51     -17.4951      2.00000
     52     -17.4551      2.00000
     53     -17.4551      2.00000
     54     -17.4395      2.00000
     55     -17.4275      2.00000
     56     -17.3968      2.00000
     57     -17.3968      2.00000
     58     -17.3546      2.00000
     59     -17.3461      2.00000
     60     -17.3461      2.00000
     61     -17.3052      2.00000
     62     -17.3052      2.00000
     63     -17.3043      2.00000
     64     -17.2816      2.00000
     65     -17.2698      2.00000
     66     -17.2698      2.00000
     67     -17.2431      2.00000
     68     -17.2343      2.00000
     69     -17.2317      2.00000
     70     -17.2317      2.00000
     71     -17.2028      2.00000
     72     -17.2028      2.00000
     73     -17.1942      2.00000
     74     -17.1512      2.00000
     75     -17.1512      2.00000
     76     -17.1480      2.00000
     77     -17.1376      2.00000
     78     -17.1376      2.00000
     79     -17.1373      2.00000
     80     -17.1097      2.00000
     81     -17.1097      2.00000
     82     -17.1034      2.00000
     83     -17.0951      2.00000
     84     -17.0951      2.00000
     85     -17.0822      2.00000
     86     -17.0758      2.00000
     87     -17.0758      2.00000
     88     -17.0542      2.00000
     89     -17.0542      2.00000
     90     -17.0477      2.00000
     91     -17.0215      2.00000
     92     -17.0215      2.00000
     93     -16.9979      2.00000
     94     -16.9979      2.00000
     95     -16.9954      2.00000
     96     -16.9687      2.00000
     97     -16.9676      2.00000
     98     -16.9676      2.00000
     99     -16.9531      2.00000
    100     -16.9531      2.00000
    101     -16.9446      2.00000
    102     -16.9301      2.00000
    103     -16.9301      2.00000
    104     -16.9198      2.00000
    105     -16.8821      2.00000
    106     -16.8821      2.00000
    107     -16.8707      2.00000
    108     -16.8707      2.00000
    109     -16.8663      2.00000
    110     -16.8523      2.00000
    111     -16.8403      2.00000
    112     -16.8403      2.00000
    113     -16.8196      2.00000
    114     -16.8123      2.00000
    115     -16.8123      2.00000
    116     -16.8105      2.00000
    117     -16.7921      2.00000
    118     -16.7921      2.00000
    119     -16.7452      2.00000
    120     -16.7331      2.00000
    121     -16.7331      2.00000
    122     -16.7097      2.00000
    123     -16.7097      2.00000
    124     -16.6456      2.00000
    125     -16.6392      2.00000
    126     -16.6392      2.00000
    127     -16.6085      2.00000
    128     -16.5387      2.00000
    129     -16.5387      2.00000
    130     -16.3748      2.00000
    131     -16.2678      2.00000
    132     -16.2678      2.00000
    133     -16.2558      2.00000
    134     -16.2545      2.00000
    135     -16.2545      2.00000
    136     -16.2121      2.00000
    137     -16.0701      2.00000
    138     -16.0701      2.00000
    139     -15.7426      2.00000
    140     -15.6350      2.00000
    141     -15.6350      2.00000
    142     -15.5523      2.00000
    143     -15.5523      2.00000
    144     -15.5432      2.00000
    145     -15.5102      2.00000
    146     -15.5102      2.00000
    147     -15.5057      2.00000
    148     -15.4496      2.00000
    149     -15.4372      2.00000
    150     -15.4372      2.00000
    151     -15.4213      2.00000
    152     -15.4213      2.00000
    153     -15.4123      2.00000
    154     -15.3782      2.00000
    155     -15.3782      2.00000
    156     -15.3744      2.00000
    157     -15.3522      2.00000
    158     -15.3370      2.00000
    159     -15.3370      2.00000
    160     -15.3145      2.00000
    161     -15.3145      2.00000
    162     -15.3135      2.00000
    163     -15.2780      2.00000
    164     -15.2779      2.00000
    165     -15.2779      2.00000
    166     -15.2374      2.00000
    167     -15.2362      2.00000
    168     -15.2362      2.00000
    169     -15.1990      2.00000
    170     -15.1989      2.00000
    171     -15.1867      2.00000
    172     -15.1748      2.00000
    173     -15.1748      2.00000
    174     -15.1706      2.00000
    175     -15.0992      2.00000
    176     -15.0939      2.00000
    177     -15.0939      2.00000
    178     -15.0644      2.00000
    179     -15.0644      2.00000
    180     -15.0465      2.00000
    181     -15.0350      2.00000
    182     -15.0148      2.00000
    183     -15.0148      2.00000
    184     -15.0084      2.00000
    185     -14.9778      2.00000
    186     -14.9629      2.00000
    187     -14.9629      2.00000
    188     -14.9470      2.00000
    189     -14.8863      2.00000
    190     -14.8561      2.00000
    191     -14.8561      2.00000
    192     -14.8453      2.00000
    193     -14.8245      2.00000
    194     -14.8245      2.00000
    195     -14.8152      2.00000
    196     -14.6970      2.00000
    197     -13.9088      2.00000
    198     -10.8744      2.00000
    199      -5.4823      2.00000
    200      -5.2845      2.00000
    201      -5.1729      2.00000
    202      -5.1723      2.00000
    203      -5.1723      2.00000
    204      -5.0607      2.00000
    205      -5.0607      2.00000
    206      -5.0278      2.00000
    207      -5.0145      2.00000
    208      -5.0145      2.00000
    209      -4.9327      2.00000
    210      -4.8796      2.00000
    211      -4.8796      2.00000
    212      -4.7687      2.00000
    213      -4.7687      2.00000
    214      -4.7073      2.00000
    215      -4.6139      2.00000
    216      -4.6139      2.00000
    217      -3.2830      2.00000
    218      -3.2737      2.00000
    219      -3.2737      2.00000
    220      -3.2611      2.00000
    221      -3.1888      2.00000
    222      -3.1888      2.00000
    223      -3.1428      2.00000
    224      -3.1428      2.00000
    225      -3.1241      2.00000
    226      -3.0897      2.00000
    227      -3.0244      2.00000
    228      -3.0156      2.00000
    229      -3.0155      2.00000
    230      -2.9627      2.00000
    231      -2.9429      2.00000
    232      -2.9429      2.00000
    233      -2.9367      2.00000
    234      -2.8861      2.00000
    235      -2.8761      2.00000
    236      -2.8761      2.00000
    237      -2.8422      2.00000
    238      -2.8137      2.00000
    239      -2.8084      2.00000
    240      -2.8084      2.00000
    241      -2.7930      2.00000
    242      -2.7930      2.00000
    243      -2.7591      2.00000
    244      -2.7035      2.00000
    245      -2.7035      2.00000
    246      -2.6882      2.00000
    247      -2.6776      2.00000
    248      -2.6776      2.00000
    249      -2.6712      2.00000
    250      -2.6712      2.00000
    251      -2.6542      2.00000
    252      -2.6053      2.00000
    253      -2.6018      2.00000
    254      -2.6018      2.00000
    255      -2.5843      2.00000
    256      -2.5424      2.00000
    257      -2.5424      2.00000
    258      -2.5374      2.00000
    259      -2.5164      2.00000
    260      -2.4780      2.00000
    261      -2.4780      2.00000
    262      -2.4532      2.00000
    263      -2.4532      2.00000
    264      -2.4194      2.00000
    265      -2.3770      2.00000
    266      -2.3770      2.00000
    267      -2.3134      2.00000
    268      -2.2815      2.00000
    269      -2.2659      2.00000
    270      -2.2659      2.00000
    271      -2.2111      2.00000
    272      -2.1933      2.00000
    273      -2.1933      2.00000
    274      -1.9499      2.00000
    275      -1.5656      2.00000
    276      -1.2996      2.00000
    277      -1.2775      2.00000
    278      -1.1755      2.00000
    279      -1.1102      2.00000
    280      -1.0446      2.00000
    281      -1.0446      2.00000
    282      -0.9838      2.00000
    283      -0.9838      2.00000
    284      -0.9539      2.00000
    285      -0.9383      2.00000
    286      -0.8859      2.00000
    287      -0.8704      2.00000
    288      -0.8246      2.00000
    289      -0.8246      2.00000
    290      -0.8060      2.00000
    291      -0.7374      2.00000
    292      -0.7349      2.00000
    293      -0.7349      2.00000
    294      -0.6913      2.00000
    295      -0.6913      2.00000
    296      -0.6742      2.00000
    297      -0.6742      2.00000
    298      -0.6526      2.00000
    299      -0.6471      2.00000
    300      -0.6471      2.00000
    301      -0.6098      2.00000
    302      -0.5983      2.00000
    303      -0.5983      2.00000
    304      -0.5368      2.00000
    305      -0.5368      2.00000
    306      -0.5152      2.00000
    307      -0.5152      2.00000
    308      -0.4923      2.00000
    309      -0.4923      2.00000
    310      -0.4733      2.00000
    311      -0.4518      2.00000
    312      -0.4285      2.00000
    313      -0.4285      2.00000
    314      -0.3912      2.00000
    315      -0.3806      2.00000
    316      -0.3618      2.00000
    317      -0.3618      2.00000
    318      -0.3440      2.00000
    319      -0.3440      2.00000
    320      -0.3059      2.00000
    321      -0.3059      2.00000
    322      -0.2611      2.00000
    323      -0.2611      2.00000
    324      -0.1861      2.00000
    325      -0.1757      2.00000
    326      -0.1757      2.00000
    327      -0.1332      2.00000
    328      -0.1213      2.00000
    329      -0.1213      2.00000
    330      -0.1003      2.00000
    331      -0.0888      2.00000
    332      -0.0888      2.00000
    333      -0.0473      2.00000
    334      -0.0473      2.00000
    335      -0.0321      2.00000
    336       0.0110      2.00000
    337       0.0176      2.00000
    338       0.0176      2.00000
    339       0.0652      2.00000
    340       0.0652      2.00000
    341       0.0844      2.00000
    342       0.0978      2.00000
    343       0.0978      2.00000
    344       0.1328      2.00000
    345       0.1570      2.00000
    346       0.1616      2.00000
    347       0.1616      2.00000
    348       0.1778      2.00000
    349       0.1778      2.00000
    350       0.1913      2.00000
    351       0.2146      2.00000
    352       0.2817      2.00000
    353       0.2817      2.00000
    354       0.2930      2.00000
    355       0.3261      2.00000
    356       0.3261      2.00000
    357       0.3426      2.00000
    358       0.3899      2.00000
    359       0.3899      2.00000
    360       0.4398      2.00000
    361       0.4398      2.00000
    362       0.5613      2.00000
    363       0.6910      2.00000
    364       0.6910      2.00000
    365       0.7053      2.00000
    366       0.7057      2.00000
    367       0.7057      2.00000
    368       0.7597      2.00000
    369       0.7597      2.00000
    370       0.8379      2.00000
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 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.2456      2.00000
      3     -36.2018      2.00000
      4     -36.1954      2.00000
      5     -36.1888      2.00000
      6     -36.0828      2.00000
      7     -36.0390      2.00000
      8     -36.0113      2.00000
      9     -36.0086      2.00000
     10     -36.0086      2.00000
     11     -35.9709      2.00000
     12     -35.9683      2.00000
     13     -35.9683      2.00000
     14     -35.9611      2.00000
     15     -35.8879      2.00000
     16     -35.8852      2.00000
     17     -35.8851      2.00000
     18     -35.8446      2.00000
     19     -35.8437      2.00000
     20     -35.8021      2.00000
     21     -35.8016      2.00000
     22     -35.7790      2.00000
     23     -35.7758      2.00000
     24     -35.7758      2.00000
     25     -35.6081      2.00000
     26     -35.6048      2.00000
     27     -35.6048      2.00000
     28     -35.0887      2.00000
     29     -35.0811      2.00000
     30     -35.0811      2.00000
     31     -18.5426      2.00000
     32     -18.4946      2.00000
     33     -18.4740      2.00000
     34     -18.4417      2.00000
     35     -18.4214      2.00000
     36     -18.3914      2.00000
     37     -18.3594      2.00000
     38     -18.3254      2.00000
     39     -18.2897      2.00000
     40     -18.2785      2.00000
     41     -18.2042      2.00000
     42     -18.1892      2.00000
     43     -18.1570      2.00000
     44     -18.1054      2.00000
     45     -18.0674      2.00000
     46     -18.0345      2.00000
     47     -17.9579      2.00000
     48     -17.8935      2.00000
     49     -17.5958      2.00000
     50     -17.5819      2.00000
     51     -17.4952      2.00000
     52     -17.4706      2.00000
     53     -17.4537      2.00000
     54     -17.4357      2.00000
     55     -17.4204      2.00000
     56     -17.3965      2.00000
     57     -17.3887      2.00000
     58     -17.3564      2.00000
     59     -17.3473      2.00000
     60     -17.3377      2.00000
     61     -17.3210      2.00000
     62     -17.3172      2.00000
     63     -17.3000      2.00000
     64     -17.2888      2.00000
     65     -17.2730      2.00000
     66     -17.2612      2.00000
     67     -17.2485      2.00000
     68     -17.2437      2.00000
     69     -17.2270      2.00000
     70     -17.2103      2.00000
     71     -17.2053      2.00000
     72     -17.2016      2.00000
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     77     -17.1424      2.00000
     78     -17.1373      2.00000
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     80     -17.1210      2.00000
     81     -17.1054      2.00000
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     84     -17.0875      2.00000
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     86     -17.0765      2.00000
     87     -17.0641      2.00000
     88     -17.0571      2.00000
     89     -17.0530      2.00000
     90     -17.0438      2.00000
     91     -17.0402      2.00000
     92     -17.0230      2.00000
     93     -17.0031      2.00000
     94     -16.9969      2.00000
     95     -16.9943      2.00000
     96     -16.9805      2.00000
     97     -16.9720      2.00000
     98     -16.9696      2.00000
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    100     -16.9412      2.00000
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    184     -14.9831      2.00000
    185     -14.9788      2.00000
    186     -14.9682      2.00000
    187     -14.9578      2.00000
    188     -14.9533      2.00000
    189     -14.8835      2.00000
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    191     -14.8504      2.00000
    192     -14.8375      2.00000
    193     -14.8240      2.00000
    194     -14.8137      2.00000
    195     -14.8046      2.00000
    196     -14.6973      2.00000
    197     -13.9033      2.00000
    198     -10.8726      2.00000
    199      -5.3614      2.00000
    200      -5.2815      2.00000
    201      -5.2060      2.00000
    202      -5.1852      2.00000
    203      -5.1363      2.00000
    204      -5.0999      2.00000
    205      -5.0699      2.00000
    206      -5.0393      2.00000
    207      -5.0135      2.00000
    208      -4.9950      2.00000
    209      -4.9122      2.00000
    210      -4.8973      2.00000
    211      -4.8809      2.00000
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    213      -4.7737      2.00000
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    215      -4.6300      2.00000
    216      -4.5742      2.00000
    217      -3.4903      2.00000
    218      -3.4356      2.00000
    219      -3.3610      2.00000
    220      -3.2577      2.00000
    221      -3.2265      2.00000
    222      -3.2096      2.00000
    223      -3.1662      2.00000
    224      -3.1497      2.00000
    225      -3.1178      2.00000
    226      -3.0882      2.00000
    227      -3.0492      2.00000
    228      -3.0433      2.00000
    229      -3.0327      2.00000
    230      -3.0091      2.00000
    231      -2.9840      2.00000
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    241      -2.7796      2.00000
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    338       0.0002      2.00000
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 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2667      2.00000
      2     -36.2456      2.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.401 -15.107   0.022  -0.068  -0.043  -0.028   0.085   0.054
-15.107  18.423  -0.028   0.086   0.055   0.036  -0.109  -0.069
  0.022  -0.028  -8.600   0.026   0.020  10.355  -0.035  -0.027
 -0.068   0.086   0.026  -8.678  -0.053  -0.035  10.459   0.071
 -0.043   0.055   0.020  -0.053  -8.631  -0.027   0.071  10.396
 -0.028   0.036  10.355  -0.035  -0.027 -12.320   0.047   0.036
  0.085  -0.109  -0.035  10.459   0.071   0.047 -12.459  -0.095
  0.054  -0.069  -0.027   0.071  10.396   0.036  -0.095 -12.376
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.083   0.257   0.165  -0.036   0.112   0.073
  0.521   0.138  -0.079   0.239   0.154  -0.020   0.062   0.040
 -0.083  -0.079   2.209  -0.038  -0.043   0.262  -0.036  -0.031
  0.257   0.239  -0.038   2.376   0.112  -0.036   0.378   0.080
  0.165   0.154  -0.043   0.112   2.261  -0.030   0.080   0.306
 -0.036  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.112   0.062  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.306  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.27: real time    1.28
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3154.02173  3154.02173  3154.02173
  Ewald  -16777.24967-16777.23184-15967.92463    -0.01081     0.00147    -0.00150
  Hartree  5650.26925  5650.28151  5988.76820    -0.00685     0.00093    -0.00147
  E(xc)   -4052.82542 -4052.82552 -4048.67851    -0.00014     0.00000    -0.00001
  Local   -2124.65743 -2124.69089 -3199.15201     0.01475    -0.00243     0.00298
  n-local -2180.81785 -2180.81737 -2192.07685     0.00229    -0.00002     0.00013
  augment  1163.40409  1163.40635  1162.79314     0.00002    -0.00001    -0.00002
  Kinetic 15129.22344 15129.22264 15060.30679    -0.00037    -0.00001    -0.00012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.63186   -38.63338   -41.94215    -0.00111    -0.00008    -0.00001
  in kB     -37.77705   -37.77854   -41.01410    -0.00109    -0.00008    -0.00001
  external pressure =      -38.86 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
 -----------------------------------------------------------------------------------------------
   0.919E+02 0.765E+01 0.111E+03   -.110E+03 0.140E+01 -.139E+03   0.176E+02 -.906E+01 0.276E+02   -.223E-03 -.181E-03 -.111E-02
   0.931E+02 0.303E+01 0.104E+03   -.110E+03 0.666E+01 -.131E+03   0.169E+02 -.969E+01 0.267E+02   -.121E-03 -.555E-04 0.261E-03
   0.731E+02 -.284E+01 0.910E+02   -.885E+02 0.136E+02 -.118E+03   0.154E+02 -.107E+02 0.274E+02   -.112E-03 0.120E-04 0.732E-03
   -.891E+02 -.236E+01 -.100E+03   0.106E+03 -.797E+01 0.128E+03   -.166E+02 0.103E+02 -.276E+02   0.864E-04 0.150E-03 0.401E-03
   -.726E+02 -.116E+01 -.117E+03   0.888E+02 -.907E+01 0.145E+03   -.162E+02 0.102E+02 -.286E+02   0.962E-04 0.207E-03 0.728E-03
   -.832E+02 0.490E+01 -.952E+02   0.983E+02 -.162E+02 0.122E+03   -.151E+02 0.113E+02 -.271E+02   0.172E-03 0.658E-04 -.106E-02
   -.526E+02 0.758E+02 0.111E+03   0.536E+02 -.956E+02 -.139E+03   -.969E+00 0.198E+02 0.276E+02   0.269E-03 -.101E-03 -.110E-02
   -.492E+02 0.791E+02 0.104E+03   0.493E+02 -.987E+02 -.131E+03   -.706E-01 0.195E+02 0.267E+02   0.106E-03 -.796E-04 0.263E-03
   -.341E+02 0.648E+02 0.910E+02   0.325E+02 -.834E+02 -.118E+03   0.158E+01 0.187E+02 0.274E+02   0.473E-04 -.103E-03 0.732E-03
   0.466E+02 -.759E+02 -.100E+03   -.459E+02 0.955E+02 0.128E+03   -.657E+00 -.195E+02 -.276E+02   -.173E-03 -.150E-05 0.399E-03
   0.373E+02 -.623E+02 -.117E+03   -.366E+02 0.814E+02 0.145E+03   -.772E+00 -.191E+02 -.286E+02   -.228E-03 -.195E-04 0.729E-03
   0.374E+02 -.745E+02 -.952E+02   -.351E+02 0.932E+02 0.122E+03   -.227E+01 -.187E+02 -.271E+02   -.144E-03 0.117E-03 -.106E-02
   -.393E+02 -.835E+02 0.111E+03   0.560E+02 0.942E+02 -.139E+03   -.167E+02 -.107E+02 0.276E+02   -.462E-04 0.283E-03 -.110E-02
   -.439E+02 -.822E+02 0.104E+03   0.608E+02 0.920E+02 -.131E+03   -.169E+02 -.982E+01 0.267E+02   0.154E-04 0.134E-03 0.262E-03
   -.390E+02 -.619E+02 0.910E+02   0.560E+02 0.699E+02 -.118E+03   -.170E+02 -.798E+01 0.274E+02   0.652E-04 0.910E-04 0.733E-03
   0.425E+02 0.783E+02 -.100E+03   -.597E+02 -.875E+02 0.128E+03   0.172E+02 0.920E+01 -.276E+02   0.852E-04 -.149E-03 0.397E-03
   0.353E+02 0.635E+02 -.117E+03   -.523E+02 -.724E+02 0.145E+03   0.170E+02 0.890E+01 -.286E+02   0.130E-03 -.188E-03 0.732E-03
   0.459E+02 0.696E+02 -.952E+02   -.632E+02 -.770E+02 0.122E+03   0.173E+02 0.739E+01 -.271E+02   -.294E-04 -.183E-03 -.106E-02
   -.948E+02 -.516E+01 0.106E+03   0.112E+03 -.411E+01 -.133E+03   -.175E+02 0.928E+01 0.270E+02   0.917E-04 0.879E-04 -.937E-05
   -.945E+02 -.260E+01 0.994E+02   0.112E+03 -.694E+01 -.125E+03   -.174E+02 0.955E+01 0.260E+02   0.127E-04 0.107E-03 0.992E-04
   -.990E+02 -.944E+01 0.110E+03   0.118E+03 0.130E+01 -.138E+03   -.187E+02 0.814E+01 0.279E+02   0.271E-03 0.142E-03 -.545E-03
   0.895E+02 0.817E+00 -.976E+02   -.106E+03 0.965E+01 0.125E+03   0.164E+02 -.105E+02 -.271E+02   -.786E-04 -.158E-03 -.728E-04
   0.885E+02 0.370E+01 -.105E+03   -.106E+03 0.619E+01 0.133E+03   0.171E+02 -.988E+01 -.282E+02   -.304E-05 -.905E-04 0.132E-03
   0.977E+02 0.493E+01 -.109E+03   -.116E+03 0.426E+01 0.135E+03   0.180E+02 -.919E+01 -.260E+02   -.256E-03 -.696E-04 0.359E-05
   0.519E+02 -.795E+02 0.106E+03   -.526E+02 0.994E+02 -.133E+03   0.729E+00 -.198E+02 0.270E+02   -.122E-03 0.348E-04 -.811E-05
   0.495E+02 -.805E+02 0.994E+02   -.499E+02 0.100E+03 -.125E+03   0.456E+00 -.199E+02 0.260E+02   -.992E-04 -.432E-04 0.999E-04
   0.577E+02 -.810E+02 0.110E+03   -.599E+02 0.101E+03 -.138E+03   0.228E+01 -.202E+02 0.279E+02   -.258E-03 0.163E-03 -.544E-03
   -.455E+02 0.771E+02 -.976E+02   0.446E+02 -.966E+02 0.125E+03   0.846E+00 0.195E+02 -.271E+02   0.175E-03 0.109E-04 -.724E-04
   -.474E+02 0.748E+02 -.105E+03   0.474E+02 -.945E+02 0.133E+03   0.206E-01 0.197E+02 -.282E+02   0.798E-04 0.386E-04 0.132E-03
   -.531E+02 0.821E+02 -.109E+03   0.541E+02 -.102E+03 0.135E+03   -.102E+01 0.201E+02 -.260E+02   0.188E-03 -.187E-03 0.280E-05
   0.429E+02 0.847E+02 0.106E+03   -.597E+02 -.952E+02 -.133E+03   0.168E+02 0.105E+02 0.270E+02   0.293E-04 -.123E-03 -.106E-04
   0.450E+02 0.831E+02 0.994E+02   -.620E+02 -.935E+02 -.125E+03   0.170E+02 0.103E+02 0.260E+02   0.842E-04 -.636E-04 0.102E-03
   0.413E+02 0.904E+02 0.110E+03   -.577E+02 -.103E+03 -.138E+03   0.164E+02 0.121E+02 0.279E+02   -.126E-04 -.306E-03 -.546E-03
   -.441E+02 -.779E+02 -.976E+02   0.613E+02 0.869E+02 0.125E+03   -.173E+02 -.901E+01 -.271E+02   -.971E-04 0.147E-03 -.723E-04
   -.410E+02 -.785E+02 -.105E+03   0.581E+02 0.883E+02 0.133E+03   -.171E+02 -.985E+01 -.282E+02   -.745E-04 0.510E-04 0.133E-03
   -.446E+02 -.871E+02 -.109E+03   0.615E+02 0.980E+02 0.135E+03   -.169E+02 -.110E+02 -.260E+02   0.681E-04 0.256E-03 0.439E-05
   -.637E+02 -.278E+02 0.712E+01   0.894E+02 0.475E+02 -.731E+01   -.257E+02 -.197E+02 0.194E+00   0.325E-04 0.244E-04 -.554E-03
   -.631E+02 -.256E+02 0.315E+01   0.887E+02 0.451E+02 -.323E+01   -.256E+02 -.194E+02 0.790E-01   -.672E-04 -.573E-04 0.279E-03
   -.655E+02 -.208E+02 -.107E+02   0.916E+02 0.394E+02 0.101E+02   -.261E+02 -.186E+02 0.676E+00   -.753E-04 -.137E-03 0.573E-03
   0.637E+02 0.270E+02 0.302E+01   -.894E+02 -.465E+02 -.285E+01   0.257E+02 0.196E+02 -.164E+00   0.107E-04 -.304E-05 0.333E-03
   0.637E+02 0.262E+02 -.395E+01   -.896E+02 -.455E+02 0.451E+01   0.259E+02 0.194E+02 -.556E+00   -.593E-04 -.885E-04 0.452E-03
   0.634E+02 0.230E+02 0.166E+01   -.890E+02 -.421E+02 -.125E+01   0.256E+02 0.190E+02 -.402E+00   0.590E-04 0.801E-04 -.985E-03
   0.560E+02 -.412E+02 0.712E+01   -.859E+02 0.536E+02 -.731E+01   0.299E+02 -.124E+02 0.194E+00   -.384E-04 0.167E-04 -.554E-03
   0.537E+02 -.418E+02 0.315E+01   -.834E+02 0.543E+02 -.323E+01   0.296E+02 -.125E+02 0.791E-01   0.826E-04 -.235E-04 0.279E-03
   0.507E+02 -.463E+02 -.107E+02   -.799E+02 0.596E+02 0.101E+02   0.292E+02 -.133E+02 0.676E+00   0.156E-03 0.174E-05 0.572E-03
   -.552E+02 0.417E+02 0.302E+01   0.850E+02 -.541E+02 -.285E+01   -.298E+02 0.124E+02 -.164E+00   -.118E-05 0.126E-04 0.332E-03
   -.545E+02 0.421E+02 -.395E+01   0.842E+02 -.548E+02 0.451E+01   -.297E+02 0.128E+02 -.557E+00   0.107E-03 -.740E-05 0.455E-03
   -.517E+02 0.434E+02 0.166E+01   0.809E+02 -.560E+02 -.125E+01   -.293E+02 0.127E+02 -.402E+00   -.988E-04 0.112E-04 -.986E-03
   0.773E+01 0.691E+02 0.712E+01   -.352E+01 -.101E+03 -.731E+01   -.421E+01 0.321E+02 0.194E+00   0.471E-05 -.421E-04 -.554E-03
   0.934E+01 0.675E+02 0.315E+01   -.530E+01 -.994E+02 -.323E+01   -.404E+01 0.319E+02 0.790E-01   -.166E-04 0.840E-04 0.279E-03
   0.147E+02 0.671E+02 -.107E+02   -.117E+02 -.990E+02 0.101E+02   -.306E+01 0.319E+02 0.676E+00   -.789E-04 0.135E-03 0.572E-03
   -.850E+01 -.687E+02 0.302E+01   0.437E+01 0.101E+03 -.285E+01   0.412E+01 -.320E+02 -.164E+00   -.675E-05 -.772E-05 0.333E-03
   -.920E+01 -.683E+02 -.395E+01   0.538E+01 0.100E+03 0.451E+01   0.381E+01 -.321E+02 -.557E+00   -.462E-04 0.967E-04 0.452E-03
   -.117E+02 -.664E+02 0.166E+01   0.806E+01 0.981E+02 -.125E+01   0.367E+01 -.317E+02 -.402E+00   0.395E-04 -.914E-04 -.985E-03
   -.849E+02 0.111E+02 0.686E+01   0.113E+03 0.386E+01 -.745E+01   -.282E+02 -.150E+02 0.592E+00   0.686E-04 -.240E-03 -.475E-03
   -.851E+02 0.984E+01 0.275E+01   0.113E+03 0.515E+01 -.283E+01   -.283E+02 -.150E+02 0.743E-01   0.444E-04 -.146E-03 0.320E-03
   -.998E+02 0.243E+02 -.175E+02   0.130E+03 -.994E+01 0.190E+02   -.300E+02 -.143E+02 -.149E+01   0.229E-04 -.678E-04 0.459E-03
   0.853E+02 -.105E+02 0.640E+01   -.114E+03 -.457E+01 -.703E+01   0.283E+02 0.150E+02 0.629E+00   -.558E-04 0.193E-03 0.315E-03
   0.872E+02 -.138E+02 0.171E+01   -.116E+03 -.880E+00 -.257E+01   0.286E+02 0.147E+02 0.852E+00   -.686E-04 0.222E-03 0.354E-03
   0.881E+02 -.106E+02 0.100E+02   -.117E+03 -.403E+01 -.120E+02   0.286E+02 0.146E+02 0.199E+01   -.288E-04 0.207E-03 -.813E-03
   0.328E+02 -.791E+02 0.686E+01   -.599E+02 0.960E+02 -.745E+01   0.271E+02 -.169E+02 0.592E+00   0.175E-03 0.178E-03 -.475E-03
   0.340E+02 -.786E+02 0.275E+01   -.612E+02 0.956E+02 -.283E+01   0.271E+02 -.170E+02 0.743E-01   0.106E-03 0.107E-03 0.320E-03
   0.289E+02 -.986E+02 -.175E+02   -.563E+02 0.117E+03 0.190E+02   0.274E+02 -.189E+02 -.149E+01   0.463E-04 0.531E-04 0.459E-03
   -.336E+02 0.791E+02 0.640E+01   0.608E+02 -.961E+02 -.703E+01   -.272E+02 0.170E+02 0.629E+00   -.141E-03 -.144E-03 0.315E-03
   -.316E+02 0.825E+02 0.171E+01   0.587E+02 -.999E+02 -.257E+01   -.271E+02 0.175E+02 0.852E+00   -.158E-03 -.171E-03 0.355E-03
   -.349E+02 0.816E+02 0.100E+02   0.619E+02 -.991E+02 -.120E+02   -.270E+02 0.175E+02 0.199E+01   -.165E-03 -.129E-03 -.814E-03
   0.521E+02 0.680E+02 0.686E+01   -.532E+02 -.999E+02 -.745E+01   0.111E+01 0.319E+02 0.592E+00   -.242E-03 0.616E-04 -.476E-03
   0.511E+02 0.688E+02 0.275E+01   -.522E+02 -.101E+03 -.283E+01   0.115E+01 0.320E+02 0.744E-01   -.143E-03 0.387E-04 0.321E-03
   0.709E+02 0.743E+02 -.175E+02   -.735E+02 -.107E+03 0.190E+02   0.263E+01 0.332E+02 -.149E+01   -.703E-04 0.130E-04 0.459E-03
   -.517E+02 -.687E+02 0.640E+01   0.528E+02 0.101E+03 -.703E+01   -.110E+01 -.320E+02 0.629E+00   0.195E-03 -.478E-04 0.315E-03
   -.556E+02 -.686E+02 0.171E+01   0.572E+02 0.101E+03 -.257E+01   -.159E+01 -.322E+02 0.852E+00   0.227E-03 -.499E-04 0.355E-03
   -.532E+02 -.710E+02 0.100E+02   0.549E+02 0.103E+03 -.120E+02   -.163E+01 -.321E+02 0.199E+01   0.194E-03 -.789E-04 -.814E-03
   -.794E-03 -.402E-03 0.280E+02   0.806E-03 0.419E-03 -.608E+02   -.968E-05 -.115E-04 0.327E+02   -.839E-06 -.244E-06 -.275E-03
   -.215E-03 -.763E-03 0.366E+02   0.205E-03 0.797E-03 -.692E+02   0.141E-04 -.324E-04 0.326E+02   -.362E-05 -.182E-05 0.277E-03
   0.406E-03 -.546E-03 -.315E+02   -.430E-03 0.552E-03 0.316E+02   0.278E-04 0.352E-06 -.184E+00   -.741E-06 0.287E-05 0.915E-03
   0.303E-03 0.700E-03 0.342E+02   -.294E-03 -.676E-03 -.670E+02   -.986E-05 -.244E-04 0.328E+02   -.114E-05 -.872E-06 0.614E-03
   0.402E-03 -.257E-03 0.541E+02   -.388E-03 0.315E-03 -.802E+02   -.139E-04 -.536E-04 0.261E+02   -.268E-06 0.380E-06 0.104E-02
   -.341E-03 0.528E-03 0.359E+02   0.477E-03 -.482E-03 -.686E+02   -.134E-03 -.451E-04 0.328E+02   -.302E-06 0.367E-06 -.452E-03
   0.106E+03 0.494E+02 0.745E+01   -.104E+03 -.500E+02 -.764E+01   -.196E+01 0.604E+00 0.189E+00   -.451E-03 -.446E-04 -.104E-02
   0.106E+03 0.480E+02 0.175E+02   -.104E+03 -.488E+02 -.169E+02   -.193E+01 0.745E+00 -.653E+00   -.286E-03 -.121E-03 0.428E-03
   0.922E+02 0.113E+02 -.476E+02   -.917E+02 -.147E+02 0.468E+02   -.484E+00 0.331E+01 0.770E+00   -.599E-03 -.535E-03 0.100E-02
   -.107E+03 -.496E+02 0.118E+02   0.105E+03 0.503E+02 -.116E+02   0.193E+01 -.696E+00 -.182E+00   0.388E-03 0.425E-04 0.546E-03
   -.101E+03 -.374E+02 0.196E+02   0.994E+02 0.386E+02 -.187E+02   0.173E+01 -.115E+01 -.833E+00   0.390E-03 -.157E-03 0.926E-03
   -.107E+03 -.498E+02 0.485E+01   0.105E+03 0.509E+02 -.536E+01   0.193E+01 -.104E+01 0.506E+00   0.360E-03 0.303E-03 -.156E-02
   -.957E+02 0.669E+02 0.745E+01   0.953E+02 -.649E+02 -.764E+01   0.455E+00 -.200E+01 0.189E+00   0.265E-03 -.367E-03 -.104E-02
   -.946E+02 0.678E+02 0.175E+02   0.943E+02 -.657E+02 -.169E+02   0.322E+00 -.205E+01 -.653E+00   0.247E-03 -.186E-03 0.429E-03
   -.559E+02 0.741E+02 -.476E+02   0.585E+02 -.721E+02 0.468E+02   -.263E+01 -.208E+01 0.770E+00   0.759E-03 -.244E-03 0.100E-02
   0.962E+02 -.676E+02 0.118E+02   -.959E+02 0.655E+02 -.116E+02   -.362E+00 0.202E+01 -.182E+00   -.231E-03 0.306E-03 0.545E-03
   0.830E+02 -.688E+02 0.196E+02   -.831E+02 0.668E+02 -.187E+02   0.129E+00 0.207E+01 -.833E+00   -.553E-04 0.413E-03 0.933E-03
   0.965E+02 -.674E+02 0.485E+01   -.964E+02 0.652E+02 -.536E+01   -.633E-01 0.219E+01 0.506E+00   -.443E-03 0.163E-03 -.156E-02
   -.101E+02 -.116E+03 0.745E+01   0.861E+01 0.115E+03 -.764E+01   0.150E+01 0.139E+01 0.189E+00   0.190E-03 0.413E-03 -.104E-02
   -.114E+02 -.116E+03 0.175E+02   0.978E+01 0.115E+03 -.169E+02   0.161E+01 0.130E+01 -.653E+00   0.394E-04 0.307E-03 0.428E-03
   -.362E+02 -.855E+02 -.476E+02   0.331E+02 0.867E+02 0.468E+02   0.311E+01 -.124E+01 0.770E+00   -.168E-03 0.779E-03 0.100E-02
   0.104E+02 0.117E+03 0.118E+02   -.883E+01 -.116E+03 -.116E+02   -.157E+01 -.132E+01 -.182E+00   -.158E-03 -.358E-03 0.545E-03
   0.181E+02 0.106E+03 0.196E+02   -.163E+02 -.105E+03 -.187E+02   -.186E+01 -.923E+00 -.833E+00   -.334E-03 -.256E-03 0.930E-03
   0.102E+02 0.117E+03 0.485E+01   -.831E+01 -.116E+03 -.536E+01   -.186E+01 -.115E+01 0.506E+00   0.808E-04 -.467E-03 -.156E-02
   0.828E-03 0.157E-02 -.411E+02   -.830E-03 -.156E-02 0.415E+02   0.740E-06 -.192E-04 -.465E+00   -.138E-05 0.381E-05 0.836E-03
   0.130E-02 0.148E-02 -.586E+02   -.127E-02 -.146E-02 0.594E+02   -.251E-04 -.283E-04 -.867E+00   0.114E-06 -.467E-06 0.144E-02
   0.949E-03 -.179E-02 -.479E+02   -.941E-03 0.178E-02 0.477E+02   0.110E-05 0.272E-04 0.173E+00   -.118E-05 0.145E-06 -.145E-02
   -.770E-03 -.203E-02 0.609E+02   0.763E-03 0.201E-02 -.607E+02   0.779E-05 0.227E-04 -.131E+00   0.379E-05 0.132E-06 0.457E-03
   0.146E-02 0.130E-02 0.459E+02   -.141E-02 -.128E-02 -.459E+02   -.603E-04 -.367E-04 -.239E-01   -.139E-05 -.170E-05 0.916E-03
   -.133E-02 -.393E-02 0.517E+02   0.133E-02 0.385E-02 -.523E+02   0.227E-04 0.852E-04 0.629E+00   0.101E-06 -.215E-06 -.207E-02
   -.467E-03 -.226E-02 -.482E+02   0.476E-03 0.222E-02 0.482E+02   -.565E-05 0.354E-04 -.304E-01   0.222E-05 0.103E-05 0.340E-03
   -.238E-03 -.176E-02 -.363E+02   0.241E-03 0.174E-02 0.373E+02   -.813E-05 0.284E-04 -.101E+01   0.443E-05 0.411E-06 0.848E-03
   -.180E-03 -.270E-02 -.772E+02   0.179E-03 0.265E-02 0.762E+02   0.631E-05 0.597E-04 0.915E+00   0.591E-06 -.611E-06 -.416E-03
   0.250E-02 0.103E-02 0.550E+02   -.247E-02 -.101E-02 -.554E+02   -.425E-04 -.277E-04 0.416E+00   -.212E-06 0.585E-06 -.405E-03
   0.173E-02 0.101E-02 0.653E+02   -.171E-02 -.101E-02 -.646E+02   -.271E-04 -.135E-05 -.625E+00   -.140E-05 0.193E-05 0.352E-03
   0.502E-03 0.238E-03 0.256E+02   -.501E-03 -.223E-03 -.266E+02   -.123E-05 -.102E-04 0.987E+00   0.179E-06 -.190E-05 -.517E-03
   0.988E+01 0.408E+02 0.581E+01   -.110E+02 -.402E+02 -.587E+01   0.114E+01 -.629E+00 0.538E-01   0.186E-03 -.263E-03 -.514E-03
   0.954E+01 0.400E+02 0.276E+01   -.107E+02 -.393E+02 -.228E+01   0.116E+01 -.743E+00 -.483E+00   0.204E-03 -.117E-03 0.193E-03
   0.574E+01 0.434E+02 -.111E+02   -.618E+01 -.427E+02 0.109E+02   0.439E+00 -.728E+00 0.124E+00   0.113E-03 0.117E-04 0.460E-03
   -.980E+01 -.406E+02 0.417E+01   0.109E+02 0.399E+02 -.397E+01   -.111E+01 0.694E+00 -.197E+00   -.258E-03 0.211E-03 0.206E-03
   -.777E+01 -.415E+02 -.120E+01   0.876E+01 0.408E+02 0.177E+01   -.996E+00 0.684E+00 -.565E+00   -.315E-03 0.279E-03 0.271E-03
   -.829E+01 -.385E+02 0.484E+01   0.954E+01 0.376E+02 -.513E+01   -.126E+01 0.841E+00 0.290E+00   -.137E-03 0.159E-03 -.798E-03
   -.403E+02 -.119E+02 0.581E+01   0.403E+02 0.106E+02 -.587E+01   -.238E-01 0.130E+01 0.538E-01   0.135E-03 0.294E-03 -.513E-03
   -.394E+02 -.118E+02 0.276E+01   0.394E+02 0.104E+02 -.228E+01   0.624E-01 0.138E+01 -.483E+00   -.239E-05 0.230E-03 0.194E-03
   -.405E+02 -.167E+02 -.111E+02   0.401E+02 0.160E+02 0.109E+02   0.411E+00 0.744E+00 0.124E+00   -.640E-04 0.923E-04 0.460E-03
   0.401E+02 0.118E+02 0.417E+01   -.400E+02 -.105E+02 -.397E+01   -.432E-01 -.131E+01 -.197E+00   -.550E-04 -.329E-03 0.206E-03
   0.398E+02 0.140E+02 -.120E+01   -.397E+02 -.128E+02 0.176E+01   -.943E-01 -.120E+01 -.565E+00   -.840E-04 -.412E-03 0.272E-03
   0.374E+02 0.120E+02 0.484E+01   -.373E+02 -.105E+02 -.513E+01   -.988E-01 -.151E+01 0.290E+00   -.690E-04 -.199E-03 -.796E-03
   0.304E+02 -.290E+02 0.581E+01   -.293E+02 0.296E+02 -.587E+01   -.111E+01 -.670E+00 0.538E-01   -.322E-03 -.299E-04 -.514E-03
   0.299E+02 -.283E+02 0.276E+01   -.287E+02 0.289E+02 -.228E+01   -.122E+01 -.635E+00 -.483E+00   -.199E-03 -.114E-03 0.194E-03
   0.347E+02 -.267E+02 -.111E+02   -.339E+02 0.267E+02 0.109E+02   -.850E+00 -.164E-01 0.124E+00   -.472E-04 -.103E-03 0.460E-03
   -.303E+02 0.288E+02 0.417E+01   0.291E+02 -.294E+02 -.397E+01   0.116E+01 0.619E+00 -.197E+00   0.312E-03 0.119E-03 0.205E-03
   -.320E+02 0.275E+02 -.120E+01   0.309E+02 -.280E+02 0.177E+01   0.109E+01 0.520E+00 -.565E+00   0.399E-03 0.134E-03 0.275E-03
   -.292E+02 0.264E+02 0.484E+01   0.278E+02 -.271E+02 -.513E+01   0.136E+01 0.669E+00 0.290E+00   0.206E-03 0.391E-04 -.797E-03
   0.198E-06 0.111E-03 -.744E+02   0.317E-05 -.122E-03 0.823E+02   -.357E-05 0.101E-04 -.787E+01   -.388E-06 -.248E-06 0.771E-04
   0.613E-04 0.572E-04 -.554E+02   -.613E-04 -.654E-04 0.620E+02   -.282E-05 0.118E-04 -.661E+01   0.821E-07 0.258E-06 0.234E-03
   0.122E-03 0.147E-03 -.715E+02   -.148E-03 -.154E-03 0.794E+02   0.272E-04 0.918E-05 -.791E+01   0.807E-07 -.241E-08 -.154E-03
   -.393E-04 -.388E-04 -.748E+02   0.335E-04 0.483E-04 0.827E+02   0.604E-05 -.678E-05 -.788E+01   -.148E-06 -.310E-07 -.362E-04
   -.508E-05 -.921E-04 -.749E+02   0.850E-05 0.907E-04 0.827E+02   -.188E-05 0.382E-05 -.783E+01   -.491E-06 -.293E-06 0.120E-04
 -----------------------------------------------------------------------------------------------
   -.358E-03 0.242E-03 -.117E+03   0.781E-12 -.146E-12 0.526E-12   0.322E-03 -.243E-03 0.117E+03   0.333E-05 -.633E-05 0.244E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83512      0.67629      0.43004         0.004182     -0.004725     -0.002046
      2.85288      0.69588      7.32805         0.002410     -0.003694     -0.001610
      3.00557      0.73346     14.20438         0.010842      0.000310     -0.004589
      1.88376      7.55427      6.38273        -0.013641     -0.000164      0.003395
      1.85611      7.54931     13.28576        -0.013327      0.001942      0.004403
      1.82341      7.51911     20.23129        -0.017571     -0.000453      0.007804
      7.54891      2.11713      0.43004         0.002011      0.005990     -0.002031
      7.52307      2.12272      7.32805         0.001990      0.003932     -0.001611
      7.41417      2.23618     14.20438        -0.005678      0.009231     -0.004590
     -2.70799      6.12666      6.38273         0.006955     -0.011745      0.003395
     -2.68988      6.10520     13.28576         0.004994     -0.012521      0.004405
     -2.64736      6.09197     20.23129         0.009163     -0.014992      0.007805
      3.94420      5.47899      0.43004        -0.006176     -0.001269     -0.002038
      3.95229      5.45382      7.32805        -0.004397     -0.000245     -0.001612
      3.90848      5.30277     14.20438        -0.005154     -0.009528     -0.004587
      0.82423      2.86389      6.38273         0.006700      0.011904      0.003399
      0.83376      2.89032     13.28576         0.008345      0.010560      0.004414
      0.82396      2.93375     20.23129         0.008387      0.015436      0.007801
      1.93937      7.59233      3.88106        -0.002862      0.004318      0.000088
      1.92773      7.58883     10.78209         0.000351      0.004823      0.001675
      2.00128      7.62822     17.73709         0.004742      0.002367      0.007453
      2.89444      0.72071      2.93261         0.009857     -0.000803      0.002008
      2.87076      0.70286      9.83141         0.010311      0.001410      0.001041
      2.87536      0.66503     16.71481        -0.005498     -0.000764     -0.006363
     -2.76876      6.15579      3.88106        -0.002317     -0.004632      0.000093
     -2.75992      6.14747     10.78209        -0.004354     -0.002110      0.001677
     -2.83079      6.19146     17.73709        -0.004437      0.002914      0.007462
      7.48079      2.14628      2.93261        -0.004212      0.008954      0.002004
      7.50809      2.13472      9.83141        -0.006373      0.008228      0.001045
      7.53854      2.15762     16.71481         0.003412     -0.004368     -0.006368
      0.82939      2.79669      3.88106         0.005159      0.000320      0.000094
      0.83217      2.80853     10.78208         0.004006     -0.002715      0.001684
      0.82951      2.72514     17.73709        -0.000304     -0.005294      0.007452
      3.95301      5.40541      2.93261        -0.005645     -0.008143      0.002014
      3.94939      5.43484      9.83142        -0.003933     -0.009639      0.001044
      3.91433      5.44977     16.71481         0.002074      0.005142     -0.006368
     -0.85248      4.03362      1.68174        -0.000555      0.003939      0.002057
     -0.84824      4.02846      8.56858        -0.000344      0.003424      0.000198
     -0.87468      4.07077     15.47171        -0.001135      0.002819     -0.001857
      5.62718      4.23996      5.13061         0.000300     -0.004364     -0.000252
      5.63240      4.23435     12.02521         0.002033     -0.005366      0.001705
      5.61349      4.25259     18.97800        -0.000686     -0.003220      0.002944
      1.70908      5.51730      1.68173        -0.003116     -0.002416      0.002050
      1.71145      5.52358      8.56858        -0.002791     -0.002011      0.000195
      1.68803      5.47953     15.47170        -0.001871     -0.002400     -0.001856
      3.06666      2.75331      5.13061         0.003627      0.002443     -0.000249
      3.06889      2.76063     12.02521         0.003626      0.004448      0.001705
      3.06256      2.73512     18.97800         0.003129      0.001045      0.002949
     -0.85658      6.99387      1.68173         0.003641     -0.001496      0.002058
     -0.86321      6.99278      8.56858         0.003118     -0.001422      0.000198
     -0.81334      6.99452     15.47171         0.003018     -0.000425     -0.001858
      5.63439      1.27914      5.13061        -0.003912      0.001916     -0.000245
      5.62693      1.27743     12.02522        -0.005648      0.000927      0.001706
      5.65217      1.28469     18.97800        -0.002437      0.002188      0.002952
      5.01896      1.03637      1.64499         0.006018     -0.003498     -0.000613
      5.01724      1.03341      8.56481         0.006680     -0.004334     -0.002693
      5.08394      1.03431     15.56195         0.004982     -0.003727      0.007741
     -0.24340      7.23784      5.09169        -0.007496      0.004430     -0.003445
     -0.25957      7.23716     11.97389        -0.005954      0.001856     -0.005308
     -0.24492      7.25108     18.85852        -0.006760      0.007044     -0.008476
      6.14518      3.82836      1.64500        -0.000007      0.006941     -0.000638
      6.14858      3.82835      8.56481         0.000413      0.007948     -0.002695
      6.11445      3.88568     15.56195         0.000734      0.006177      0.007741
     -1.37038      4.44270      5.09169        -0.000091     -0.008702     -0.003452
     -1.36171      4.42905     11.97389         0.001379     -0.006083     -0.005313
     -1.38109      4.43476     18.85852        -0.002730     -0.009377     -0.008471
      3.16412      3.40769      1.64500        -0.006037     -0.003471     -0.000618
      3.16242      3.41065      8.56481        -0.007089     -0.003622     -0.002694
      3.12984      3.35243     15.56196        -0.005712     -0.002456      0.007745
      1.61377      4.86428      5.09169         0.007586      0.004279     -0.003450
      1.62127      4.87862     11.97389         0.004575      0.004232     -0.005308
      1.62602      4.85897     18.85851         0.009416      0.002364     -0.008457
      4.77608      8.27241      1.90246         0.000002      0.000006     -0.004431
      0.00000      0.00000      8.79725        -0.000000      0.000000     -0.007066
      9.55215      0.00000     15.15447         0.000003      0.000010     -0.028283
     -0.00000      0.00000      5.36228        -0.000002     -0.000002     -0.004462
     -0.00000      0.00000     12.31898        -0.000001      0.000004      0.008908
      0.00000      0.00000     19.33183         0.000002      0.000001      0.003544
      1.19752      2.08023      1.64087        -0.004271     -0.000041      0.000485
      1.19975      2.07549      8.59323        -0.004233     -0.000108     -0.000778
      1.12813      1.89238     15.45075        -0.010708     -0.002050     -0.001431
      3.57835      6.19644      5.11921         0.004847      0.001120     -0.000571
      3.59047      6.23313     12.07741         0.007272      0.002237      0.001202
      3.59865      6.22753     18.89691         0.004866      0.002532     -0.001975
      2.37579      8.26937      1.64087         0.002168     -0.003686      0.000490
      7.15486      0.00127      8.59323         0.002212     -0.003608     -0.000780
      7.34924      0.03080     15.45075         0.007193     -0.008252     -0.001455
      2.39670      0.00073      5.11921        -0.003393      0.003634     -0.000573
     -2.41720      8.26529     12.07741        -0.005587      0.005180      0.001204
      2.35964      0.00276     18.89691        -0.004623      0.002941     -0.001973
     -3.57331      6.19522      1.64087         0.002115      0.003725      0.000487
      5.97363      6.19565      8.59323         0.002027      0.003723     -0.000781
      5.85086      6.34923     15.45075         0.003568      0.010311     -0.001424
      8.35318      2.07524      5.11921        -0.001455     -0.004759     -0.000569
     -1.17327      2.04642     12.07741        -0.001689     -0.007459      0.001213
      8.36995      2.04212     18.89691        -0.000234     -0.005482     -0.001974
     -0.00000      5.51494      6.85863        -0.000002      0.000001      0.001991
     -0.00000      5.51494     13.75845         0.000004     -0.000001      0.003814
     -0.00000      5.51493     20.62986         0.000008      0.000014      0.002541
      4.77608      2.75747      6.85125         0.000005      0.000008      0.000742
      4.77608      2.75748     13.78939        -0.000011     -0.000014     -0.002250
      4.77608      2.75747     20.64420         0.000016      0.000008      0.000375
      4.77608      2.75747      3.39458         0.000006     -0.000005      0.002536
      4.77608      2.75747     10.34602        -0.000001      0.000007      0.004365
      4.77608      2.75747     17.22516         0.000007      0.000005     -0.000139
      0.00000      5.51494      3.36468        -0.000005     -0.000003     -0.000867
      0.00000      5.51494     10.29769        -0.000005     -0.000005      0.001622
      0.00000      5.51494     17.14121         0.000000      0.000003     -0.002901
      3.66748      0.25018      1.66882         0.004691     -0.000434     -0.000438
      3.66408      0.25051      8.58055         0.004919     -0.000627     -0.002144
      3.73801      0.25323     15.48810         0.003565      0.000019     -0.001726
      1.10849      8.02203      5.12233        -0.006014      0.000876     -0.000502
      1.09146      8.02001     12.02399        -0.005463     -0.000257     -0.000296
      1.11137      8.02371     18.94143        -0.004953      0.001447      0.003091
      7.50176      3.05103      1.66882        -0.001979      0.004288     -0.000440
      7.50317      3.04793      8.58055        -0.001905      0.004591     -0.002146
      7.46385      3.11060     15.48810        -0.001807      0.003082     -0.001731
     -2.72546      5.22138      5.12233         0.002243     -0.005650     -0.000506
     -2.71519      5.20764     12.02399         0.002960     -0.004605     -0.000294
     -2.72835      5.22304     18.94143         0.001209     -0.005024      0.003092
      3.15901      4.97119      1.66882        -0.002720     -0.003855     -0.000439
      3.16099      4.97398      8.58055        -0.003019     -0.003956     -0.002149
      3.12638      4.90859     15.48810        -0.001761     -0.003103     -0.001728
      1.61696      3.30141      5.12233         0.003773      0.004771     -0.000502
      1.62372      3.31717     12.02399         0.002505      0.004859     -0.000293
      1.61697      3.29807     18.94142         0.003740      0.003569      0.003093
      4.77608      8.27241      6.34102        -0.000000     -0.000001      0.000875
     -0.00000      0.00000     13.33929        -0.000002      0.000004      0.010973
      9.55216      0.00000     20.30877         0.000001      0.000002      0.010174
      4.77608      8.27241      2.88040         0.000000      0.000003      0.000832
     -4.77608      8.27241      9.77739         0.000001      0.000002     -0.003466
 -----------------------------------------------------------------------------------
    total drift:                               -0.000033     -0.000008     -0.017992


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.00236840 eV

  energy  without entropy=     -926.00236840  energy(sigma->0) =     -926.00236840
 
 d Force = 0.1337311E-03[ 0.120E-03, 0.148E-03]  d Energy = 0.1327288E-03 0.100E-05
 d Force = 0.9280627E-01[ 0.927E-01, 0.929E-01]  d Ewald  = 0.9280478E-01 0.150E-05


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


    POTLOK:  cpu time    0.04: real time    0.05


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


 stress matrix after NEB project (eV)
    -38.63186     -0.00111     -0.00001
     -0.00111    -38.63338     -0.00008
     -0.00001     -0.00008    -41.94215
  FORCES: max atom, RMS     0.028283    0.008188
  FORCE total and by dimension    0.093716    0.028283
  Stress total and by dimension   68.877443   41.942147
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.169E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.7574
 eigenvalue spectrum of G is  1.0637  0.6043  0.6043


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


    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   :      61175.55 KBytes
  max/ min on nodes  :       5728.99       4776.97

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.82: real time    7.86


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


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

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1286524E-03  (-0.2093076E-01)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8033931 magnetization 

 Broyden mixing:
  rms(total) = 0.79273E-02    rms(broyden)= 0.78752E-02
  rms(prec ) = 0.81237E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.62115938
  -Hartree energ DENC   =    -17288.74158465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55877379
  PAW double counting   =    101822.52568396  -101817.86817735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.08541213
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00249767 eV

  energy without entropy =     -926.00249767  energy(sigma->0) =     -926.00249767


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




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


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4690575E-03  (-0.5267620E-03)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8035487 magnetization 

 Broyden mixing:
  rms(total) = 0.37388E-02    rms(broyden)= 0.37241E-02
  rms(prec ) = 0.39713E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8868
  0.8868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.62115938
  -Hartree energ DENC   =    -17288.72290265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55762496
  PAW double counting   =    101821.47987724  -101816.82206675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.10371822
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00296673 eV

  energy without entropy =     -926.00296673  energy(sigma->0) =     -926.00296673


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




----------------------------------------- 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    0.91: 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    1.46

 eigenvalue-minimisations  :  5224
 total energy-change (2. order) : 0.4415221E-04  (-0.1737531E-04)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8036788 magnetization 

 Broyden mixing:
  rms(total) = 0.24790E-02    rms(broyden)= 0.24773E-02
  rms(prec ) = 0.26549E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6281
  1.0439  2.2122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.62115938
  -Hartree energ DENC   =    -17288.71634197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55710224
  PAW double counting   =    101821.08080230  -101816.42381019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.10889365
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00292258 eV

  energy without entropy =     -926.00292258  energy(sigma->0) =     -926.00292258


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




----------------------------------------- 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    0.79: 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  :  4336
 total energy-change (2. order) : 0.1091727E-04  (-0.1456793E-04)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8038538 magnetization 

 Broyden mixing:
  rms(total) = 0.10275E-02    rms(broyden)= 0.10263E-02
  rms(prec ) = 0.10940E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2672
  2.0998  0.9323  0.7694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.62115938
  -Hartree energ DENC   =    -17288.71902772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55661299
  PAW double counting   =    101820.35755839  -101815.70310806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.10316596
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00291166 eV

  energy without entropy =     -926.00291166  energy(sigma->0) =     -926.00291166


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




----------------------------------------- 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    0.95: real time    0.95
    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    1.49: real time    1.50

 eigenvalue-minimisations  :  5198
 total energy-change (2. order) : 0.3832625E-05  (-0.8730619E-06)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8038742 magnetization 

 Broyden mixing:
  rms(total) = 0.56015E-03    rms(broyden)= 0.56007E-03
  rms(prec ) = 0.59554E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3739
  2.0334  1.2483  1.2483  0.9655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.62115938
  -Hartree energ DENC   =    -17288.72126773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55665376
  PAW double counting   =    101820.39712346  -101815.74261936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.10101666
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00290783 eV

  energy without entropy =     -926.00290783  energy(sigma->0) =     -926.00290783


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.82: real time    0.82
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.32

 eigenvalue-minimisations  :  4642
 total energy-change (2. order) :-0.5627226E-07  (-0.9962682E-06)
 number of electron     864.0000111 magnetization 
 augmentation part      122.8038742 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.62115938
  -Hartree energ DENC   =    -17288.72727029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55685770
  PAW double counting   =    101820.40097428  -101815.74659586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.09509240
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00290789 eV

  energy without entropy =     -926.00290789  energy(sigma->0) =     -926.00290789


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




 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 -71.6684       2 -71.6765       3 -71.2489       4 -71.7205       5 -71.3204
       6 -71.5234       7 -71.6684       8 -71.6765       9 -71.2489      10 -71.7205
      11 -71.3203      12 -71.5234      13 -71.6684      14 -71.6765      15 -71.2490
      16 -71.7205      17 -71.3204      18 -71.5234      19 -71.7564      20 -71.4457
      21 -71.4301      22 -71.6931      23 -71.5639      24 -71.2754      25 -71.7564
      26 -71.4457      27 -71.4301      28 -71.6931      29 -71.5639      30 -71.2754
      31 -71.7564      32 -71.4457      33 -71.4301      34 -71.6931      35 -71.5639
      36 -71.2754      37 -71.9079      38 -71.8689      39 -71.4670      40 -71.9721
      41 -71.6052      42 -71.7499      43 -71.9079      44 -71.8689      45 -71.4670
      46 -71.9721      47 -71.6052      48 -71.7499      49 -71.9079      50 -71.8689
      51 -71.4670      52 -71.9721      53 -71.6052      54 -71.7499      55 -71.9100
      56 -71.8545      57 -71.3738      58 -71.9629      59 -71.5890      60 -71.7123
      61 -71.9100      62 -71.8545      63 -71.3738      64 -71.9629      65 -71.5890
      66 -71.7123      67 -71.9100      68 -71.8545      69 -71.3738      70 -71.9629
      71 -71.5890      72 -71.7123      73 -71.4303      74 -71.3267      75 -68.7173
      76 -71.4530      77 -70.4682      78 -71.1244      79 -44.8443      80 -44.7591
      81 -43.9493      82 -44.8835      83 -44.4825      84 -44.6562      85 -44.8443
      86 -44.7591      87 -43.9493      88 -44.8835      89 -44.4825      90 -44.6561
      91 -44.8443      92 -44.7591      93 -43.9493      94 -44.8835      95 -44.4825
      96 -44.6562      97 -45.1286      98 -44.6871      99 -45.0903     100 -45.0752
     101 -44.6922     102 -44.9576     103 -45.1500     104 -44.9211     105 -44.7217
     106 -45.0712     107 -44.8352     108 -44.7167     109 -86.7512     110 -86.6980
     111 -86.2988     112 -86.8094     113 -86.4461     114 -86.5629     115 -86.7512
     116 -86.6980     117 -86.2988     118 -86.8094     119 -86.4461     120 -86.5629
     121 -86.7512     122 -86.6980     123 -86.2988     124 -86.8094     125 -86.4461
     126 -86.5629     127 -36.1641     128 -34.0992     129 -35.8327     130 -36.1655
     131 -36.0069
 
 
 
 E-fermi :   3.3727     XC(G=0): -10.0094     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2648      2.00000
      2     -36.2440      2.00000
      3     -36.2012      2.00000
      4     -36.1940      2.00000
      5     -36.1878      2.00000
      6     -36.0816      2.00000
      7     -36.0379      2.00000
      8     -36.0113      2.00000
      9     -36.0086      2.00000
     10     -36.0086      2.00000
     11     -35.9711      2.00000
     12     -35.9685      2.00000
     13     -35.9685      2.00000
     14     -35.9596      2.00000
     15     -35.8880      2.00000
     16     -35.8853      2.00000
     17     -35.8853      2.00000
     18     -35.8449      2.00000
     19     -35.8445      2.00000
     20     -35.8022      2.00000
     21     -35.8013      2.00000
     22     -35.7802      2.00000
     23     -35.7772      2.00000
     24     -35.7772      2.00000
     25     -35.6090      2.00000
     26     -35.6057      2.00000
     27     -35.6057      2.00000
     28     -35.0918      2.00000
     29     -35.0841      2.00000
     30     -35.0841      2.00000
     31     -18.5293      2.00000
     32     -18.4826      2.00000
     33     -18.4826      2.00000
     34     -18.4468      2.00000
     35     -18.3906      2.00000
     36     -18.3906      2.00000
     37     -18.3837      2.00000
     38     -18.3144      2.00000
     39     -18.3144      2.00000
     40     -18.2496      2.00000
     41     -18.1940      2.00000
     42     -18.1940      2.00000
     43     -18.1652      2.00000
     44     -18.0963      2.00000
     45     -18.0963      2.00000
     46     -18.0158      2.00000
     47     -17.9191      2.00000
     48     -17.9191      2.00000
     49     -17.7234      2.00000
     50     -17.5539      2.00000
     51     -17.4942      2.00000
     52     -17.4536      2.00000
     53     -17.4536      2.00000
     54     -17.4392      2.00000
     55     -17.4272      2.00000
     56     -17.3956      2.00000
     57     -17.3956      2.00000
     58     -17.3546      2.00000
     59     -17.3451      2.00000
     60     -17.3451      2.00000
     61     -17.3045      2.00000
     62     -17.3045      2.00000
     63     -17.3045      2.00000
     64     -17.2818      2.00000
     65     -17.2685      2.00000
     66     -17.2685      2.00000
     67     -17.2430      2.00000
     68     -17.2341      2.00000
     69     -17.2310      2.00000
     70     -17.2310      2.00000
     71     -17.2022      2.00000
     72     -17.2022      2.00000
     73     -17.1934      2.00000
     74     -17.1508      2.00000
     75     -17.1508      2.00000
     76     -17.1479      2.00000
     77     -17.1376      2.00000
     78     -17.1374      2.00000
     79     -17.1374      2.00000
     80     -17.1095      2.00000
     81     -17.1095      2.00000
     82     -17.1034      2.00000
     83     -17.0950      2.00000
     84     -17.0950      2.00000
     85     -17.0822      2.00000
     86     -17.0755      2.00000
     87     -17.0755      2.00000
     88     -17.0541      2.00000
     89     -17.0541      2.00000
     90     -17.0480      2.00000
     91     -17.0216      2.00000
     92     -17.0216      2.00000
     93     -16.9979      2.00000
     94     -16.9978      2.00000
     95     -16.9957      2.00000
     96     -16.9689      2.00000
     97     -16.9680      2.00000
     98     -16.9680      2.00000
     99     -16.9536      2.00000
    100     -16.9536      2.00000
    101     -16.9448      2.00000
    102     -16.9303      2.00000
    103     -16.9302      2.00000
    104     -16.9199      2.00000
    105     -16.8825      2.00000
    106     -16.8825      2.00000
    107     -16.8707      2.00000
    108     -16.8707      2.00000
    109     -16.8664      2.00000
    110     -16.8523      2.00000
    111     -16.8408      2.00000
    112     -16.8408      2.00000
    113     -16.8197      2.00000
    114     -16.8123      2.00000
    115     -16.8123      2.00000
    116     -16.8109      2.00000
    117     -16.7923      2.00000
    118     -16.7923      2.00000
    119     -16.7456      2.00000
    120     -16.7337      2.00000
    121     -16.7337      2.00000
    122     -16.7103      2.00000
    123     -16.7103      2.00000
    124     -16.6461      2.00000
    125     -16.6399      2.00000
    126     -16.6399      2.00000
    127     -16.6092      2.00000
    128     -16.5395      2.00000
    129     -16.5395      2.00000
    130     -16.3782      2.00000
    131     -16.2702      2.00000
    132     -16.2702      2.00000
    133     -16.2582      2.00000
    134     -16.2568      2.00000
    135     -16.2568      2.00000
    136     -16.2146      2.00000
    137     -16.0729      2.00000
    138     -16.0729      2.00000
    139     -15.7417      2.00000
    140     -15.6338      2.00000
    141     -15.6338      2.00000
    142     -15.5510      2.00000
    143     -15.5510      2.00000
    144     -15.5425      2.00000
    145     -15.5091      2.00000
    146     -15.5091      2.00000
    147     -15.5046      2.00000
    148     -15.4492      2.00000
    149     -15.4364      2.00000
    150     -15.4364      2.00000
    151     -15.4203      2.00000
    152     -15.4203      2.00000
    153     -15.4114      2.00000
    154     -15.3773      2.00000
    155     -15.3773      2.00000
    156     -15.3739      2.00000
    157     -15.3518      2.00000
    158     -15.3365      2.00000
    159     -15.3364      2.00000
    160     -15.3141      2.00000
    161     -15.3141      2.00000
    162     -15.3132      2.00000
    163     -15.2773      2.00000
    164     -15.2770      2.00000
    165     -15.2770      2.00000
    166     -15.2368      2.00000
    167     -15.2354      2.00000
    168     -15.2354      2.00000
    169     -15.1984      2.00000
    170     -15.1984      2.00000
    171     -15.1865      2.00000
    172     -15.1748      2.00000
    173     -15.1748      2.00000
    174     -15.1709      2.00000
    175     -15.0994      2.00000
    176     -15.0939      2.00000
    177     -15.0939      2.00000
    178     -15.0644      2.00000
    179     -15.0644      2.00000
    180     -15.0469      2.00000
    181     -15.0352      2.00000
    182     -15.0153      2.00000
    183     -15.0153      2.00000
    184     -15.0085      2.00000
    185     -14.9784      2.00000
    186     -14.9630      2.00000
    187     -14.9630      2.00000
    188     -14.9475      2.00000
    189     -14.8876      2.00000
    190     -14.8573      2.00000
    191     -14.8573      2.00000
    192     -14.8462      2.00000
    193     -14.8250      2.00000
    194     -14.8250      2.00000
    195     -14.8162      2.00000
    196     -14.6987      2.00000
    197     -13.9083      2.00000
    198     -10.8803      2.00000
    199      -5.4813      2.00000
    200      -5.2837      2.00000
    201      -5.1724      2.00000
    202      -5.1712      2.00000
    203      -5.1712      2.00000
    204      -5.0598      2.00000
    205      -5.0598      2.00000
    206      -5.0274      2.00000
    207      -5.0136      2.00000
    208      -5.0136      2.00000
    209      -4.9325      2.00000
    210      -4.8798      2.00000
    211      -4.8798      2.00000
    212      -4.7684      2.00000
    213      -4.7684      2.00000
    214      -4.7078      2.00000
    215      -4.6145      2.00000
    216      -4.6145      2.00000
    217      -3.2822      2.00000
    218      -3.2725      2.00000
    219      -3.2725      2.00000
    220      -3.2624      2.00000
    221      -3.1878      2.00000
    222      -3.1877      2.00000
    223      -3.1417      2.00000
    224      -3.1417      2.00000
    225      -3.1231      2.00000
    226      -3.0890      2.00000
    227      -3.0242      2.00000
    228      -3.0153      2.00000
    229      -3.0153      2.00000
    230      -2.9624      2.00000
    231      -2.9422      2.00000
    232      -2.9422      2.00000
    233      -2.9365      2.00000
    234      -2.8857      2.00000
    235      -2.8755      2.00000
    236      -2.8755      2.00000
    237      -2.8417      2.00000
    238      -2.8133      2.00000
    239      -2.8082      2.00000
    240      -2.8082      2.00000
    241      -2.7918      2.00000
    242      -2.7918      2.00000
    243      -2.7585      2.00000
    244      -2.7032      2.00000
    245      -2.7032      2.00000
    246      -2.6883      2.00000
    247      -2.6768      2.00000
    248      -2.6768      2.00000
    249      -2.6705      2.00000
    250      -2.6705      2.00000
    251      -2.6543      2.00000
    252      -2.6053      2.00000
    253      -2.6007      2.00000
    254      -2.6007      2.00000
    255      -2.5841      2.00000
    256      -2.5422      2.00000
    257      -2.5422      2.00000
    258      -2.5372      2.00000
    259      -2.5164      2.00000
    260      -2.4779      2.00000
    261      -2.4779      2.00000
    262      -2.4533      2.00000
    263      -2.4533      2.00000
    264      -2.4198      2.00000
    265      -2.3766      2.00000
    266      -2.3766      2.00000
    267      -2.3138      2.00000
    268      -2.2825      2.00000
    269      -2.2665      2.00000
    270      -2.2665      2.00000
    271      -2.2121      2.00000
    272      -2.1936      2.00000
    273      -2.1936      2.00000
    274      -1.9522      2.00000
    275      -1.5670      2.00000
    276      -1.2987      2.00000
    277      -1.2766      2.00000
    278      -1.1751      2.00000
    279      -1.1095      2.00000
    280      -1.0435      2.00000
    281      -1.0435      2.00000
    282      -0.9829      2.00000
    283      -0.9829      2.00000
    284      -0.9538      2.00000
    285      -0.9382      2.00000
    286      -0.8851      2.00000
    287      -0.8698      2.00000
    288      -0.8239      2.00000
    289      -0.8239      2.00000
    290      -0.8053      2.00000
    291      -0.7365      2.00000
    292      -0.7342      2.00000
    293      -0.7342      2.00000
    294      -0.6906      2.00000
    295      -0.6906      2.00000
    296      -0.6735      2.00000
    297      -0.6735      2.00000
    298      -0.6523      2.00000
    299      -0.6465      2.00000
    300      -0.6465      2.00000
    301      -0.6094      2.00000
    302      -0.5975      2.00000
    303      -0.5975      2.00000
    304      -0.5361      2.00000
    305      -0.5361      2.00000
    306      -0.5145      2.00000
    307      -0.5145      2.00000
    308      -0.4913      2.00000
    309      -0.4913      2.00000
    310      -0.4729      2.00000
    311      -0.4517      2.00000
    312      -0.4284      2.00000
    313      -0.4284      2.00000
    314      -0.3914      2.00000
    315      -0.3800      2.00000
    316      -0.3618      2.00000
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    473       9.1482      0.00000
    474       9.1676      0.00000
    475       9.1800      0.00000
    476       9.1888      0.00000
    477       9.2124      0.00000
    478       9.2257      0.00000
    479       9.2333      0.00000
    480       9.2426      0.00000
    481       9.2524      0.00000
    482       9.2592      0.00000
    483       9.2807      0.00000
    484       9.2881      0.00000
    485       9.2936      0.00000
    486       9.3090      0.00000
    487       9.3165      0.00000
    488       9.3381      0.00000
    489       9.3490      0.00000
    490       9.3512      0.00000
    491       9.3781      0.00000
    492       9.3964      0.00000
    493       9.3997      0.00000
    494       9.4200      0.00000
    495       9.4333      0.00000
    496       9.4597      0.00000
    497       9.4780      0.00000
    498       9.4839      0.00000
    499       9.5011      0.00000
    500       9.5129      0.00000
    501       9.5369      0.00000
    502       9.5492      0.00000
    503       9.5597      0.00000
    504       9.5700      0.00000
    505       9.5916      0.00000
    506       9.6187      0.00000
    507       9.6292      0.00000
    508       9.6553      0.00000
    509       9.6614      0.00000
    510       9.6733      0.00000
    511       9.6959      0.00000
    512       9.7157      0.00000
    513       9.7340      0.00000
    514       9.7506      0.00000
    515       9.7570      0.00000
    516       9.7802      0.00000
    517       9.7891      0.00000
    518       9.8089      0.00000
    519       9.8235      0.00000
    520       9.8418      0.00000
    521       9.8655      0.00000
    522       9.8919      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2648      2.00000
      2     -36.2440      2.00000
      3     -36.2012      2.00000
      4     -36.1940      2.00000
      5     -36.1878      2.00000
      6     -36.0816      2.00000
      7     -36.0379      2.00000
      8     -36.0113      2.00000
      9     -36.0086      2.00000
     10     -36.0086      2.00000
     11     -35.9711      2.00000
     12     -35.9685      2.00000
     13     -35.9685      2.00000
     14     -35.9596      2.00000
     15     -35.8881      2.00000
     16     -35.8853      2.00000
     17     -35.8853      2.00000
     18     -35.8448      2.00000
     19     -35.8445      2.00000
     20     -35.8022      2.00000
     21     -35.8013      2.00000
     22     -35.7803      2.00000
     23     -35.7771      2.00000
     24     -35.7771      2.00000
     25     -35.6090      2.00000
     26     -35.6057      2.00000
     27     -35.6057      2.00000
     28     -35.0918      2.00000
     29     -35.0841      2.00000
     30     -35.0841      2.00000
     31     -18.5411      2.00000
     32     -18.4933      2.00000
     33     -18.4727      2.00000
     34     -18.4404      2.00000
     35     -18.4201      2.00000
     36     -18.3902      2.00000
     37     -18.3583      2.00000
     38     -18.3241      2.00000
     39     -18.2889      2.00000
     40     -18.2780      2.00000
     41     -18.2041      2.00000
     42     -18.1885      2.00000
     43     -18.1570      2.00000
     44     -18.1048      2.00000
     45     -18.0669      2.00000
     46     -18.0348      2.00000
     47     -17.9583      2.00000
     48     -17.8937      2.00000
     49     -17.5944      2.00000
     50     -17.5807      2.00000
     51     -17.4943      2.00000
     52     -17.4698      2.00000
     53     -17.4527      2.00000
     54     -17.4350      2.00000
     55     -17.4192      2.00000
     56     -17.3954      2.00000
     57     -17.3883      2.00000
     58     -17.3559      2.00000
     59     -17.3467      2.00000
     60     -17.3370      2.00000
     61     -17.3200      2.00000
     62     -17.3168      2.00000
     63     -17.2992      2.00000
     64     -17.2878      2.00000
     65     -17.2725      2.00000
     66     -17.2608      2.00000
     67     -17.2478      2.00000
     68     -17.2431      2.00000
     69     -17.2268      2.00000
     70     -17.2097      2.00000
     71     -17.2048      2.00000
     72     -17.2009      2.00000
     73     -17.1837      2.00000
     74     -17.1784      2.00000
     75     -17.1740      2.00000
     76     -17.1543      2.00000
     77     -17.1423      2.00000
     78     -17.1373      2.00000
     79     -17.1278      2.00000
     80     -17.1207      2.00000
     81     -17.1051      2.00000
     82     -17.1015      2.00000
     83     -17.0885      2.00000
     84     -17.0875      2.00000
     85     -17.0803      2.00000
     86     -17.0762      2.00000
     87     -17.0641      2.00000
     88     -17.0570      2.00000
     89     -17.0532      2.00000
     90     -17.0437      2.00000
     91     -17.0403      2.00000
     92     -17.0230      2.00000
     93     -17.0033      2.00000
     94     -16.9971      2.00000
     95     -16.9943      2.00000
     96     -16.9810      2.00000
     97     -16.9723      2.00000
     98     -16.9698      2.00000
     99     -16.9580      2.00000
    100     -16.9415      2.00000
    101     -16.9388      2.00000
    102     -16.9277      2.00000
    103     -16.9266      2.00000
    104     -16.9139      2.00000
    105     -16.9072      2.00000
    106     -16.8957      2.00000
    107     -16.8868      2.00000
    108     -16.8769      2.00000
    109     -16.8679      2.00000
    110     -16.8602      2.00000
    111     -16.8450      2.00000
    112     -16.8342      2.00000
    113     -16.8262      2.00000
    114     -16.8239      2.00000
    115     -16.8092      2.00000
    116     -16.8002      2.00000
    117     -16.7957      2.00000
    118     -16.7730      2.00000
    119     -16.7683      2.00000
    120     -16.7308      2.00000
    121     -16.7146      2.00000
    122     -16.6968      2.00000
    123     -16.6774      2.00000
    124     -16.6647      2.00000
    125     -16.6461      2.00000
    126     -16.6442      2.00000
    127     -16.6050      2.00000
    128     -16.5572      2.00000
    129     -16.5372      2.00000
    130     -16.3832      2.00000
    131     -16.2899      2.00000
    132     -16.2707      2.00000
    133     -16.2692      2.00000
    134     -16.2628      2.00000
    135     -16.2532      2.00000
    136     -16.1840      2.00000
    137     -16.0808      2.00000
    138     -16.0423      2.00000
    139     -15.6918      2.00000
    140     -15.6716      2.00000
    141     -15.5942      2.00000
    142     -15.5702      2.00000
    143     -15.5590      2.00000
    144     -15.5445      2.00000
    145     -15.5385      2.00000
    146     -15.5196      2.00000
    147     -15.4919      2.00000
    148     -15.4770      2.00000
    149     -15.4594      2.00000
    150     -15.4438      2.00000
    151     -15.4266      2.00000
    152     -15.4139      2.00000
    153     -15.3989      2.00000
    154     -15.3833      2.00000
    155     -15.3795      2.00000
    156     -15.3662      2.00000
    157     -15.3472      2.00000
    158     -15.3355      2.00000
    159     -15.3294      2.00000
    160     -15.3228      2.00000
    161     -15.3203      2.00000
    162     -15.2961      2.00000
    163     -15.2946      2.00000
    164     -15.2767      2.00000
    165     -15.2532      2.00000
    166     -15.2508      2.00000
    167     -15.2431      2.00000
    168     -15.2223      2.00000
    169     -15.2096      2.00000
    170     -15.1947      2.00000
    171     -15.1823      2.00000
    172     -15.1747      2.00000
    173     -15.1672      2.00000
    174     -15.1555      2.00000
    175     -15.1068      2.00000
    176     -15.1010      2.00000
    177     -15.0899      2.00000
    178     -15.0730      2.00000
    179     -15.0668      2.00000
    180     -15.0491      2.00000
    181     -15.0349      2.00000
    182     -15.0206      2.00000
    183     -15.0081      2.00000
    184     -14.9830      2.00000
    185     -14.9795      2.00000
    186     -14.9683      2.00000
    187     -14.9580      2.00000
    188     -14.9536      2.00000
    189     -14.8849      2.00000
    190     -14.8695      2.00000
    191     -14.8515      2.00000
    192     -14.8381      2.00000
    193     -14.8245      2.00000
    194     -14.8144      2.00000
    195     -14.8057      2.00000
    196     -14.6990      2.00000
    197     -13.9028      2.00000
    198     -10.8785      2.00000
    199      -5.3604      2.00000
    200      -5.2805      2.00000
    201      -5.2052      2.00000
    202      -5.1841      2.00000
    203      -5.1354      2.00000
    204      -5.0991      2.00000
    205      -5.0690      2.00000
    206      -5.0385      2.00000
    207      -5.0130      2.00000
    208      -4.9946      2.00000
    209      -4.9122      2.00000
    210      -4.8971      2.00000
    211      -4.8810      2.00000
    212      -4.7983      2.00000
    213      -4.7736      2.00000
    214      -4.7238      2.00000
    215      -4.6306      2.00000
    216      -4.5746      2.00000
    217      -3.4891      2.00000
    218      -3.4345      2.00000
    219      -3.3599      2.00000
    220      -3.2573      2.00000
    221      -3.2275      2.00000
    222      -3.2089      2.00000
    223      -3.1656      2.00000
    224      -3.1488      2.00000
    225      -3.1168      2.00000
    226      -3.0873      2.00000
    227      -3.0483      2.00000
    228      -3.0425      2.00000
    229      -3.0321      2.00000
    230      -3.0089      2.00000
    231      -2.9832      2.00000
    232      -2.9735      2.00000
    233      -2.9559      2.00000
    234      -2.9497      2.00000
    235      -2.8938      2.00000
    236      -2.8850      2.00000
    237      -2.8529      2.00000
    238      -2.8346      2.00000
    239      -2.8245      2.00000
    240      -2.7976      2.00000
    241      -2.7792      2.00000
    242      -2.7615      2.00000
    243      -2.7464      2.00000
    244      -2.7251      2.00000
    245      -2.7044      2.00000
    246      -2.6919      2.00000
    247      -2.6757      2.00000
    248      -2.6593      2.00000
    249      -2.6422      2.00000
    250      -2.6277      2.00000
    251      -2.6161      2.00000
    252      -2.6034      2.00000
    253      -2.5807      2.00000
    254      -2.5706      2.00000
    255      -2.5599      2.00000
    256      -2.5405      2.00000
    257      -2.5246      2.00000
    258      -2.4970      2.00000
    259      -2.4793      2.00000
    260      -2.4696      2.00000
    261      -2.4381      2.00000
    262      -2.4266      2.00000
    263      -2.3904      2.00000
    264      -2.3783      2.00000
    265      -2.3769      2.00000
    266      -2.3437      2.00000
    267      -2.2951      2.00000
    268      -2.2724      2.00000
    269      -2.2479      2.00000
    270      -2.2077      2.00000
    271      -2.1848      2.00000
    272      -2.1544      2.00000
    273      -2.0560      2.00000
    274      -1.9479      2.00000
    275      -1.5603      2.00000
    276      -1.2328      2.00000
    277      -1.1995      2.00000
    278      -1.1125      2.00000
    279      -1.0971      2.00000
    280      -1.0626      2.00000
    281      -1.0189      2.00000
    282      -0.9860      2.00000
    283      -0.9444      2.00000
    284      -0.9270      2.00000
    285      -0.8908      2.00000
    286      -0.8498      2.00000
    287      -0.8323      2.00000
    288      -0.8264      2.00000
    289      -0.8018      2.00000
    290      -0.7737      2.00000
    291      -0.7618      2.00000
    292      -0.7471      2.00000
    293      -0.7163      2.00000
    294      -0.7010      2.00000
    295      -0.6955      2.00000
    296      -0.6768      2.00000
    297      -0.6731      2.00000
    298      -0.6664      2.00000
    299      -0.6262      2.00000
    300      -0.6200      2.00000
    301      -0.6174      2.00000
    302      -0.5898      2.00000
    303      -0.5741      2.00000
    304      -0.5596      2.00000
    305      -0.5366      2.00000
    306      -0.5135      2.00000
    307      -0.4996      2.00000
    308      -0.4926      2.00000
    309      -0.4754      2.00000
    310      -0.4647      2.00000
    311      -0.4494      2.00000
    312      -0.4238      2.00000
    313      -0.4116      2.00000
    314      -0.4014      2.00000
    315      -0.3862      2.00000
    316      -0.3659      2.00000
    317      -0.3581      2.00000
    318      -0.3357      2.00000
    319      -0.3192      2.00000
    320      -0.3105      2.00000
    321      -0.3015      2.00000
    322      -0.2728      2.00000
    323      -0.2575      2.00000
    324      -0.2439      2.00000
    325      -0.2205      2.00000
    326      -0.2037      2.00000
    327      -0.1915      2.00000
    328      -0.1716      2.00000
    329      -0.1519      2.00000
    330      -0.1369      2.00000
    331      -0.1182      2.00000
    332      -0.0959      2.00000
    333      -0.0812      2.00000
    334      -0.0547      2.00000
    335      -0.0432      2.00000
    336      -0.0360      2.00000
    337      -0.0316      2.00000
    338       0.0007      2.00000
    339       0.0072      2.00000
    340       0.0289      2.00000
    341       0.0596      2.00000
    342       0.0842      2.00000
    343       0.1028      2.00000
    344       0.1138      2.00000
    345       0.1358      2.00000
    346       0.1478      2.00000
    347       0.1595      2.00000
    348       0.1672      2.00000
    349       0.2009      2.00000
    350       0.2143      2.00000
    351       0.2398      2.00000
    352       0.2847      2.00000
    353       0.3160      2.00000
    354       0.3257      2.00000
    355       0.3506      2.00000
    356       0.3872      2.00000
    357       0.4023      2.00000
    358       0.4313      2.00000
    359       0.4486      2.00000
    360       0.4788      2.00000
    361       0.5584      2.00000
    362       0.5792      2.00000
    363       0.6382      2.00000
    364       0.6562      2.00000
    365       0.6703      2.00000
    366       0.6842      2.00000
    367       0.7082      2.00000
    368       0.7831      2.00000
    369       0.8083      2.00000
    370       0.8407      2.00000
    371       0.8886      2.00000
    372       0.9302      2.00000
    373       0.9543      2.00000
    374       0.9592      2.00000
    375       0.9928      2.00000
    376       0.9989      2.00000
    377       1.0249      2.00000
    378       1.0365      2.00000
    379       1.0490      2.00000
    380       1.0828      2.00000
    381       1.0942      2.00000
    382       1.1252      2.00000
    383       1.1320      2.00000
    384       1.1463      2.00000
    385       1.1624      2.00000
    386       1.1795      2.00000
    387       1.1805      2.00000
    388       1.1958      2.00000
    389       1.2309      2.00000
    390       1.2476      2.00000
    391       1.2533      2.00000
    392       1.2719      2.00000
    393       1.2846      2.00000
    394       1.2992      2.00000
    395       1.3081      2.00000
    396       1.3316      2.00000
    397       1.3429      2.00000
    398       1.3486      2.00000
    399       1.3668      2.00000
    400       1.3783      2.00000
    401       1.3813      2.00000
    402       1.3968      2.00000
    403       1.4067      2.00000
    404       1.4226      2.00000
    405       1.4441      2.00000
    406       1.4588      2.00000
    407       1.4673      2.00000
    408       1.4751      2.00000
    409       1.4881      2.00000
    410       1.5049      2.00000
    411       1.5270      2.00000
    412       1.5421      2.00000
    413       1.5692      2.00000
    414       1.5875      2.00000
    415       1.6073      2.00000
    416       1.6243      2.00000
    417       1.6307      2.00000
    418       1.6424      2.00000
    419       1.6626      2.00000
    420       1.6725      2.00000
    421       1.6891      2.00000
    422       1.7185      2.00000
    423       1.7475      2.00000
    424       1.7545      2.00000
    425       1.8527      2.00000
    426       1.8701      2.00000
    427       1.8874      2.00000
    428       1.9187      2.00000
    429       1.9943      2.00000
    430       2.9284      2.00000
    431       2.9825      2.00000
    432       3.1155      2.00000
    433       7.5315      0.00000
    434       8.0142      0.00000
    435       8.0485      0.00000
    436       8.0883      0.00000
    437       8.2889      0.00000
    438       8.3185      0.00000
    439       8.3313      0.00000
    440       8.3605      0.00000
    441       8.3915      0.00000
    442       8.4446      0.00000
    443       8.4913      0.00000
    444       8.5002      0.00000
    445       8.5420      0.00000
    446       8.5595      0.00000
    447       8.6065      0.00000
    448       8.6279      0.00000
    449       8.6711      0.00000
    450       8.6906      0.00000
    451       8.7275      0.00000
    452       8.7613      0.00000
    453       8.7670      0.00000
    454       8.7805      0.00000
    455       8.8010      0.00000
    456       8.8075      0.00000
    457       8.8414      0.00000
    458       8.8465      0.00000
    459       8.8729      0.00000
    460       8.8764      0.00000
    461       8.9125      0.00000
    462       8.9457      0.00000
    463       8.9588      0.00000
    464       8.9796      0.00000
    465       9.0108      0.00000
    466       9.0175      0.00000
    467       9.0440      0.00000
    468       9.0713      0.00000
    469       9.0810      0.00000
    470       9.1007      0.00000
    471       9.1197      0.00000
    472       9.1263      0.00000
    473       9.1482      0.00000
    474       9.1676      0.00000
    475       9.1800      0.00000
    476       9.1888      0.00000
    477       9.2124      0.00000
    478       9.2257      0.00000
    479       9.2333      0.00000
    480       9.2426      0.00000
    481       9.2524      0.00000
    482       9.2592      0.00000
    483       9.2807      0.00000
    484       9.2881      0.00000
    485       9.2936      0.00000
    486       9.3090      0.00000
    487       9.3165      0.00000
    488       9.3381      0.00000
    489       9.3490      0.00000
    490       9.3512      0.00000
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    492       9.3964      0.00000
    493       9.3997      0.00000
    494       9.4200      0.00000
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    497       9.4780      0.00000
    498       9.4839      0.00000
    499       9.5010      0.00000
    500       9.5128      0.00000
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    503       9.5597      0.00000
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    505       9.5915      0.00000
    506       9.6185      0.00000
    507       9.6293      0.00000
    508       9.6554      0.00000
    509       9.6613      0.00000
    510       9.6720      0.00000
    511       9.6957      0.00000
    512       9.7147      0.00000
    513       9.7329      0.00000
    514       9.7492      0.00000
    515       9.7586      0.00000
    516       9.7801      0.00000
    517       9.7878      0.00000
    518       9.8038      0.00000
    519       9.8299      0.00000
    520       9.8324      0.00000
    521       9.8566      0.00000
    522       9.8687      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
 12.401 -15.107   0.022  -0.068  -0.043  -0.028   0.085   0.054
-15.107  18.423  -0.028   0.086   0.055   0.036  -0.109  -0.069
  0.022  -0.028  -8.600   0.026   0.020  10.355  -0.035  -0.027
 -0.068   0.086   0.026  -8.678  -0.053  -0.035  10.459   0.071
 -0.043   0.055   0.020  -0.053  -8.631  -0.027   0.071  10.396
 -0.028   0.036  10.355  -0.035  -0.027 -12.320   0.047   0.036
  0.085  -0.109  -0.035  10.459   0.071   0.047 -12.459  -0.095
  0.054  -0.069  -0.027   0.071  10.396   0.036  -0.095 -12.376
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.083   0.257   0.165  -0.036   0.112   0.073
  0.520   0.138  -0.079   0.239   0.154  -0.020   0.062   0.040
 -0.083  -0.079   2.209  -0.038  -0.043   0.262  -0.036  -0.031
  0.257   0.239  -0.038   2.376   0.112  -0.036   0.378   0.080
  0.165   0.154  -0.043   0.112   2.261  -0.030   0.080   0.305
 -0.036  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.112   0.062  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   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    1.27: real time    1.28
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3154.02173  3154.02173  3154.02173
  Ewald  -16777.68527-16777.67016-15967.73333    -0.01049     0.00188    -0.00071
  Hartree  5649.87725  5649.88801  5988.97116    -0.00658     0.00112    -0.00101
  E(xc)   -4052.81831 -4052.81842 -4048.66993    -0.00014     0.00000    -0.00000
  Local   -2123.86374 -2123.89298 -3199.50847     0.01416    -0.00302     0.00173
  n-local -2180.81033 -2180.81002 -2192.07223     0.00215     0.00002     0.00005
  augment  1163.41186  1163.41410  1162.79006     0.00003    -0.00001    -0.00002
  Kinetic 15129.20483 15129.20395 15060.18342    -0.00038    -0.00002    -0.00011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.66199   -38.66377   -42.01761    -0.00125    -0.00002    -0.00007
  in kB     -37.80651   -37.80826   -41.08789    -0.00122    -0.00002    -0.00007
  external pressure =      -38.90 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.920E+02 0.764E+01 0.111E+03   -.110E+03 0.141E+01 -.139E+03   0.176E+02 -.905E+01 0.276E+02   -.111E-02 -.230E-03 -.111E-02
   0.932E+02 0.302E+01 0.104E+03   -.110E+03 0.667E+01 -.131E+03   0.169E+02 -.969E+01 0.266E+02   -.968E-03 -.223E-03 0.136E-03
   0.731E+02 -.290E+01 0.909E+02   -.885E+02 0.136E+02 -.118E+03   0.154E+02 -.107E+02 0.274E+02   -.100E-02 -.228E-03 0.111E-02
   -.891E+02 -.233E+01 -.100E+03   0.106E+03 -.801E+01 0.128E+03   -.166E+02 0.103E+02 -.276E+02   0.122E-02 0.189E-03 0.492E-03
   -.727E+02 -.111E+01 -.117E+03   0.888E+02 -.912E+01 0.145E+03   -.162E+02 0.102E+02 -.286E+02   0.112E-02 0.185E-03 0.117E-02
   -.833E+02 0.496E+01 -.951E+02   0.983E+02 -.163E+02 0.122E+03   -.150E+02 0.113E+02 -.271E+02   0.115E-02 0.219E-03 -.132E-02
   -.526E+02 0.759E+02 0.111E+03   0.536E+02 -.957E+02 -.139E+03   -.973E+00 0.198E+02 0.276E+02   0.755E-03 -.848E-03 -.111E-02
   -.492E+02 0.792E+02 0.104E+03   0.493E+02 -.987E+02 -.131E+03   -.752E-01 0.195E+02 0.266E+02   0.676E-03 -.728E-03 0.133E-03
   -.341E+02 0.648E+02 0.909E+02   0.325E+02 -.835E+02 -.118E+03   0.159E+01 0.187E+02 0.274E+02   0.697E-03 -.751E-03 0.111E-02
   0.466E+02 -.760E+02 -.100E+03   -.459E+02 0.955E+02 0.128E+03   -.670E+00 -.195E+02 -.276E+02   -.776E-03 0.965E-03 0.493E-03
   0.373E+02 -.624E+02 -.117E+03   -.365E+02 0.815E+02 0.145E+03   -.779E+00 -.191E+02 -.286E+02   -.722E-03 0.875E-03 0.116E-02
   0.373E+02 -.746E+02 -.951E+02   -.350E+02 0.933E+02 0.122E+03   -.228E+01 -.187E+02 -.271E+02   -.767E-03 0.887E-03 -.132E-02
   -.394E+02 -.835E+02 0.111E+03   0.560E+02 0.942E+02 -.139E+03   -.167E+02 -.107E+02 0.276E+02   0.360E-03 0.108E-02 -.111E-02
   -.440E+02 -.822E+02 0.104E+03   0.608E+02 0.921E+02 -.131E+03   -.169E+02 -.982E+01 0.266E+02   0.292E-03 0.950E-03 0.134E-03
   -.391E+02 -.619E+02 0.909E+02   0.560E+02 0.698E+02 -.118E+03   -.170E+02 -.797E+01 0.274E+02   0.300E-03 0.980E-03 0.111E-02
   0.426E+02 0.784E+02 -.100E+03   -.598E+02 -.875E+02 0.128E+03   0.172E+02 0.918E+01 -.276E+02   -.449E-03 -.115E-02 0.488E-03
   0.354E+02 0.635E+02 -.117E+03   -.523E+02 -.723E+02 0.145E+03   0.169E+02 0.888E+01 -.286E+02   -.393E-03 -.106E-02 0.116E-02
   0.459E+02 0.696E+02 -.951E+02   -.632E+02 -.770E+02 0.122E+03   0.173E+02 0.737E+01 -.271E+02   -.386E-03 -.111E-02 -.131E-02
   -.949E+02 -.515E+01 0.106E+03   0.112E+03 -.412E+01 -.133E+03   -.175E+02 0.927E+01 0.270E+02   0.109E-02 0.193E-03 -.659E-04
   -.946E+02 -.259E+01 0.994E+02   0.112E+03 -.695E+01 -.125E+03   -.175E+02 0.954E+01 0.260E+02   0.927E-03 0.162E-03 -.981E-04
   -.990E+02 -.946E+01 0.110E+03   0.118E+03 0.133E+01 -.138E+03   -.187E+02 0.814E+01 0.279E+02   0.130E-02 0.124E-03 -.120E-02
   0.896E+02 0.792E+00 -.975E+02   -.106E+03 0.968E+01 0.125E+03   0.164E+02 -.105E+02 -.271E+02   -.115E-02 -.221E-03 0.961E-04
   0.886E+02 0.369E+01 -.105E+03   -.106E+03 0.620E+01 0.133E+03   0.171E+02 -.989E+01 -.282E+02   -.120E-02 -.178E-03 0.382E-03
   0.978E+02 0.492E+01 -.109E+03   -.116E+03 0.428E+01 0.135E+03   0.180E+02 -.920E+01 -.260E+02   -.121E-02 -.273E-03 0.257E-03
   0.519E+02 -.796E+02 0.106E+03   -.527E+02 0.994E+02 -.133E+03   0.734E+00 -.198E+02 0.270E+02   -.713E-03 0.848E-03 -.674E-04
   0.495E+02 -.806E+02 0.994E+02   -.500E+02 0.101E+03 -.125E+03   0.466E+00 -.199E+02 0.260E+02   -.605E-03 0.722E-03 -.983E-04
   0.577E+02 -.810E+02 0.110E+03   -.600E+02 0.101E+03 -.138E+03   0.229E+01 -.202E+02 0.279E+02   -.760E-03 0.107E-02 -.120E-02
   -.455E+02 0.772E+02 -.975E+02   0.446E+02 -.967E+02 0.125E+03   0.855E+00 0.195E+02 -.271E+02   0.765E-03 -.886E-03 0.988E-04
   -.475E+02 0.748E+02 -.105E+03   0.474E+02 -.946E+02 0.133E+03   0.331E-01 0.197E+02 -.282E+02   0.757E-03 -.954E-03 0.379E-03
   -.531E+02 0.822E+02 -.109E+03   0.542E+02 -.102E+03 0.135E+03   -.102E+01 0.202E+02 -.260E+02   0.843E-03 -.911E-03 0.258E-03
   0.430E+02 0.848E+02 0.106E+03   -.598E+02 -.953E+02 -.133E+03   0.168E+02 0.105E+02 0.270E+02   -.379E-03 -.104E-02 -.672E-04
   0.451E+02 0.832E+02 0.994E+02   -.620E+02 -.936E+02 -.125E+03   0.170E+02 0.103E+02 0.260E+02   -.322E-03 -.884E-03 -.997E-04
   0.413E+02 0.905E+02 0.110E+03   -.577E+02 -.103E+03 -.138E+03   0.164E+02 0.121E+02 0.279E+02   -.543E-03 -.119E-02 -.120E-02
   -.441E+02 -.780E+02 -.975E+02   0.614E+02 0.870E+02 0.125E+03   -.173E+02 -.899E+01 -.271E+02   0.387E-03 0.111E-02 0.998E-04
   -.411E+02 -.785E+02 -.105E+03   0.582E+02 0.884E+02 0.133E+03   -.171E+02 -.983E+01 -.282E+02   0.446E-03 0.113E-02 0.381E-03
   -.446E+02 -.871E+02 -.109E+03   0.616E+02 0.981E+02 0.135E+03   -.169E+02 -.110E+02 -.260E+02   0.370E-03 0.119E-02 0.257E-03
   -.637E+02 -.278E+02 0.714E+01   0.894E+02 0.474E+02 -.732E+01   -.257E+02 -.197E+02 0.188E+00   -.164E-03 -.677E-03 -.557E-03
   -.631E+02 -.256E+02 0.310E+01   0.887E+02 0.450E+02 -.318E+01   -.256E+02 -.194E+02 0.757E-01   -.119E-03 -.628E-03 0.853E-04
   -.654E+02 -.207E+02 -.108E+02   0.915E+02 0.393E+02 0.101E+02   -.261E+02 -.186E+02 0.680E+00   -.969E-04 -.633E-03 0.704E-03
   0.637E+02 0.269E+02 0.299E+01   -.894E+02 -.464E+02 -.282E+01   0.257E+02 0.196E+02 -.164E+00   0.193E-03 0.706E-03 0.294E-03
   0.637E+02 0.261E+02 -.394E+01   -.896E+02 -.454E+02 0.450E+01   0.259E+02 0.194E+02 -.562E+00   0.136E-03 0.668E-03 0.524E-03
   0.634E+02 0.230E+02 0.172E+01   -.890E+02 -.420E+02 -.131E+01   0.256E+02 0.190E+02 -.407E+00   0.256E-03 0.758E-03 -.115E-02
   0.559E+02 -.413E+02 0.714E+01   -.858E+02 0.537E+02 -.732E+01   0.299E+02 -.124E+02 0.188E+00   0.668E-03 0.195E-03 -.556E-03
   0.537E+02 -.419E+02 0.310E+01   -.833E+02 0.543E+02 -.318E+01   0.296E+02 -.125E+02 0.757E-01   0.603E-03 0.213E-03 0.859E-04
   0.506E+02 -.463E+02 -.108E+02   -.798E+02 0.596E+02 0.101E+02   0.292E+02 -.133E+02 0.680E+00   0.599E-03 0.235E-03 0.701E-03
   -.551E+02 0.417E+02 0.299E+01   0.849E+02 -.542E+02 -.282E+01   -.298E+02 0.124E+02 -.164E+00   -.707E-03 -.184E-03 0.294E-03
   -.544E+02 0.421E+02 -.394E+01   0.841E+02 -.549E+02 0.450E+01   -.297E+02 0.128E+02 -.562E+00   -.646E-03 -.213E-03 0.526E-03
   -.516E+02 0.434E+02 0.172E+01   0.809E+02 -.561E+02 -.131E+01   -.293E+02 0.127E+02 -.407E+00   -.783E-03 -.160E-03 -.115E-02
   0.781E+01 0.690E+02 0.714E+01   -.360E+01 -.101E+03 -.732E+01   -.420E+01 0.321E+02 0.188E+00   -.504E-03 0.482E-03 -.557E-03
   0.941E+01 0.674E+02 0.310E+01   -.537E+01 -.993E+02 -.318E+01   -.404E+01 0.319E+02 0.757E-01   -.485E-03 0.415E-03 0.851E-04
   0.148E+02 0.670E+02 -.108E+02   -.117E+02 -.989E+02 0.101E+02   -.306E+01 0.319E+02 0.680E+00   -.500E-03 0.402E-03 0.702E-03
   -.858E+01 -.686E+02 0.299E+01   0.446E+01 0.101E+03 -.282E+01   0.412E+01 -.320E+02 -.164E+00   0.515E-03 -.519E-03 0.294E-03
   -.926E+01 -.682E+02 -.394E+01   0.544E+01 0.100E+03 0.450E+01   0.381E+01 -.321E+02 -.562E+00   0.507E-03 -.454E-03 0.525E-03
   -.118E+02 -.664E+02 0.172E+01   0.813E+01 0.981E+02 -.132E+01   0.367E+01 -.317E+02 -.407E+00   0.526E-03 -.597E-03 -.115E-02
   -.849E+02 0.110E+02 0.689E+01   0.113E+03 0.396E+01 -.748E+01   -.282E+02 -.150E+02 0.587E+00   -.147E-03 -.293E-03 -.434E-03
   -.851E+02 0.974E+01 0.273E+01   0.113E+03 0.525E+01 -.281E+01   -.283E+02 -.150E+02 0.715E-01   -.129E-03 -.256E-03 0.163E-03
   -.999E+02 0.242E+02 -.176E+02   0.130E+03 -.988E+01 0.191E+02   -.301E+02 -.143E+02 -.150E+01   -.134E-04 -.198E-03 0.418E-03
   0.853E+02 -.104E+02 0.641E+01   -.114E+03 -.467E+01 -.704E+01   0.283E+02 0.150E+02 0.631E+00   0.184E-03 0.281E-03 0.386E-03
   0.873E+02 -.137E+02 0.174E+01   -.116E+03 -.958E+00 -.260E+01   0.287E+02 0.147E+02 0.857E+00   0.205E-03 0.331E-03 0.599E-03
   0.881E+02 -.105E+02 0.101E+02   -.117E+03 -.416E+01 -.121E+02   0.286E+02 0.146E+02 0.201E+01   0.700E-04 0.813E-04 -.867E-03
   0.329E+02 -.791E+02 0.689E+01   -.600E+02 0.960E+02 -.748E+01   0.271E+02 -.169E+02 0.587E+00   0.328E-03 0.204E-04 -.434E-03
   0.341E+02 -.786E+02 0.273E+01   -.612E+02 0.956E+02 -.281E+01   0.271E+02 -.170E+02 0.715E-01   0.287E-03 0.162E-04 0.164E-03
   0.290E+02 -.986E+02 -.176E+02   -.564E+02 0.117E+03 0.191E+02   0.274E+02 -.189E+02 -.150E+01   0.176E-03 0.882E-04 0.420E-03
   -.337E+02 0.791E+02 0.641E+01   0.609E+02 -.961E+02 -.704E+01   -.272E+02 0.170E+02 0.631E+00   -.334E-03 0.153E-04 0.386E-03
   -.317E+02 0.825E+02 0.174E+01   0.588E+02 -.999E+02 -.260E+01   -.271E+02 0.175E+02 0.857E+00   -.388E-03 0.138E-04 0.599E-03
   -.350E+02 0.816E+02 0.101E+02   0.620E+02 -.990E+02 -.121E+02   -.270E+02 0.175E+02 0.201E+01   -.105E-03 0.196E-04 -.866E-03
   0.520E+02 0.680E+02 0.689E+01   -.531E+02 -.100E+03 -.748E+01   0.111E+01 0.319E+02 0.587E+00   -.179E-03 0.276E-03 -.435E-03
   0.510E+02 0.688E+02 0.273E+01   -.522E+02 -.101E+03 -.281E+01   0.115E+01 0.320E+02 0.716E-01   -.157E-03 0.240E-03 0.165E-03
   0.709E+02 0.744E+02 -.176E+02   -.735E+02 -.108E+03 0.191E+02   0.264E+01 0.332E+02 -.150E+01   -.166E-03 0.107E-03 0.419E-03
   -.516E+02 -.687E+02 0.641E+01   0.528E+02 0.101E+03 -.704E+01   -.111E+01 -.320E+02 0.631E+00   0.153E-03 -.297E-03 0.387E-03
   -.555E+02 -.687E+02 0.174E+01   0.571E+02 0.101E+03 -.260E+01   -.159E+01 -.322E+02 0.857E+00   0.185E-03 -.340E-03 0.600E-03
   -.531E+02 -.711E+02 0.101E+02   0.548E+02 0.103E+03 -.121E+02   -.164E+01 -.321E+02 0.201E+01   0.357E-04 -.106E-03 -.866E-03
   -.696E-03 -.286E-03 0.280E+02   0.705E-03 0.313E-03 -.608E+02   -.732E-05 -.259E-04 0.327E+02   -.354E-06 0.872E-07 -.390E-03
   -.182E-03 -.720E-03 0.365E+02   0.168E-03 0.747E-03 -.691E+02   0.139E-04 -.269E-04 0.326E+02   -.112E-05 -.540E-06 0.135E-03
   -.135E-03 -.428E-03 -.315E+02   0.138E-03 0.447E-03 0.316E+02   0.915E-05 -.496E-05 -.175E+00   0.539E-06 -.430E-05 0.201E-02
   0.257E-03 0.608E-03 0.342E+02   -.253E-03 -.587E-03 -.670E+02   -.680E-05 -.214E-04 0.328E+02   0.487E-06 -.298E-06 0.273E-03
   0.225E-03 0.192E-03 0.542E+02   -.204E-03 -.152E-03 -.803E+02   -.244E-04 -.419E-04 0.260E+02   0.191E-05 -.147E-05 0.539E-03
   -.314E-03 0.528E-03 0.358E+02   0.452E-03 -.484E-03 -.685E+02   -.141E-03 -.450E-04 0.328E+02   0.344E-05 0.373E-06 -.155E-02
   0.106E+03 0.497E+02 0.747E+01   -.104E+03 -.503E+02 -.766E+01   -.196E+01 0.597E+00 0.188E+00   -.890E-03 -.169E-02 -.758E-03
   0.106E+03 0.483E+02 0.174E+02   -.104E+03 -.490E+02 -.168E+02   -.194E+01 0.739E+00 -.651E+00   -.907E-03 -.149E-02 0.363E-03
   0.920E+02 0.114E+02 -.478E+02   -.915E+02 -.147E+02 0.470E+02   -.487E+00 0.331E+01 0.776E+00   -.996E-03 -.168E-02 0.162E-02
   -.107E+03 -.498E+02 0.117E+02   0.105E+03 0.505E+02 -.116E+02   0.193E+01 -.690E+00 -.181E+00   0.886E-03 0.170E-02 0.356E-03
   -.101E+03 -.376E+02 0.197E+02   0.993E+02 0.387E+02 -.188E+02   0.173E+01 -.114E+01 -.833E+00   0.771E-03 0.138E-02 0.793E-03
   -.107E+03 -.499E+02 0.482E+01   0.105E+03 0.510E+02 -.533E+01   0.193E+01 -.104E+01 0.506E+00   0.861E-03 0.186E-02 -.219E-02
   -.959E+02 0.668E+02 0.747E+01   0.955E+02 -.648E+02 -.766E+01   0.462E+00 -.199E+01 0.189E+00   0.190E-02 0.789E-04 -.757E-03
   -.948E+02 0.677E+02 0.174E+02   0.945E+02 -.656E+02 -.168E+02   0.328E+00 -.205E+01 -.651E+00   0.175E-02 -.403E-04 0.357E-03
   -.558E+02 0.740E+02 -.478E+02   0.585E+02 -.719E+02 0.470E+02   -.262E+01 -.208E+01 0.775E+00   0.197E-02 -.386E-04 0.162E-02
   0.964E+02 -.674E+02 0.117E+02   -.961E+02 0.654E+02 -.116E+02   -.368E+00 0.202E+01 -.181E+00   -.192E-02 -.900E-04 0.356E-03
   0.830E+02 -.687E+02 0.197E+02   -.832E+02 0.666E+02 -.188E+02   0.127E+00 0.207E+01 -.833E+00   -.158E-02 -.251E-04 0.793E-03
   0.965E+02 -.673E+02 0.482E+01   -.965E+02 0.652E+02 -.533E+01   -.677E-01 0.219E+01 0.506E+00   -.204E-02 -.184E-03 -.218E-02
   -.986E+01 -.116E+03 0.747E+01   0.837E+01 0.115E+03 -.766E+01   0.150E+01 0.140E+01 0.188E+00   -.102E-02 0.161E-02 -.759E-03
   -.112E+02 -.116E+03 0.174E+02   0.959E+01 0.115E+03 -.168E+02   0.161E+01 0.131E+01 -.651E+00   -.839E-03 0.153E-02 0.357E-03
   -.361E+02 -.853E+02 -.478E+02   0.330E+02 0.866E+02 0.470E+02   0.311E+01 -.123E+01 0.775E+00   -.956E-03 0.172E-02 0.163E-02
   0.102E+02 0.117E+03 0.117E+02   -.860E+01 -.116E+03 -.115E+02   -.156E+01 -.133E+01 -.181E+00   0.103E-02 -.162E-02 0.355E-03
   0.179E+02 0.106E+03 0.197E+02   -.161E+02 -.105E+03 -.188E+02   -.185E+01 -.923E+00 -.833E+00   0.808E-03 -.136E-02 0.790E-03
   0.101E+02 0.117E+03 0.482E+01   -.821E+01 -.116E+03 -.533E+01   -.186E+01 -.115E+01 0.506E+00   0.118E-02 -.167E-02 -.218E-02
   0.771E-03 0.152E-02 -.408E+02   -.770E-03 -.150E-02 0.413E+02   -.681E-06 -.169E-04 -.473E+00   -.682E-06 -.134E-05 0.303E-03
   0.139E-02 0.140E-02 -.583E+02   -.136E-02 -.137E-02 0.592E+02   -.224E-04 -.306E-04 -.874E+00   0.874E-06 0.210E-05 0.172E-02
   0.124E-02 -.165E-02 -.474E+02   -.121E-02 0.163E-02 0.473E+02   -.152E-04 0.289E-04 0.161E+00   -.330E-05 -.357E-05 -.250E-02
   -.676E-03 -.175E-02 0.607E+02   0.668E-03 0.174E-02 -.606E+02   0.795E-05 0.183E-04 -.127E+00   0.204E-05 -.271E-06 0.680E-03
   0.123E-02 0.107E-02 0.455E+02   -.117E-02 -.106E-02 -.455E+02   -.563E-04 -.250E-04 -.129E-01   -.337E-05 -.188E-05 0.214E-02
   -.940E-03 -.340E-02 0.515E+02   0.938E-03 0.334E-02 -.522E+02   0.121E-04 0.695E-04 0.633E+00   0.149E-05 0.486E-06 -.161E-02
   -.433E-03 -.214E-02 -.479E+02   0.434E-03 0.211E-02 0.480E+02   -.188E-05 0.327E-04 -.376E-01   0.281E-05 -.220E-07 -.222E-03
   -.247E-03 -.157E-02 -.360E+02   0.256E-03 0.155E-02 0.370E+02   -.975E-05 0.221E-04 -.102E+01   0.971E-06 0.164E-05 0.272E-04
   -.174E-03 -.232E-02 -.771E+02   0.183E-03 0.226E-02 0.762E+02   0.250E-05 0.566E-04 0.915E+00   -.325E-05 -.197E-05 -.983E-03
   0.225E-02 0.978E-03 0.548E+02   -.222E-02 -.960E-03 -.552E+02   -.384E-04 -.212E-04 0.421E+00   0.271E-05 -.210E-06 0.184E-03
   0.158E-02 0.805E-03 0.652E+02   -.157E-02 -.814E-03 -.646E+02   -.225E-04 0.660E-05 -.624E+00   0.746E-06 -.329E-06 0.193E-03
   0.748E-03 0.209E-03 0.253E+02   -.740E-03 -.194E-03 -.263E+02   -.118E-04 -.116E-04 0.989E+00   0.109E-05 -.173E-05 -.284E-03
   0.999E+01 0.407E+02 0.588E+01   -.111E+02 -.401E+02 -.593E+01   0.113E+01 -.625E+00 0.484E-01   -.116E-02 0.270E-03 -.399E-03
   0.963E+01 0.400E+02 0.278E+01   -.108E+02 -.392E+02 -.230E+01   0.116E+01 -.740E+00 -.488E+00   -.111E-02 0.231E-03 0.409E-03
   0.577E+01 0.434E+02 -.111E+02   -.620E+01 -.426E+02 0.110E+02   0.434E+00 -.728E+00 0.128E+00   -.933E-03 0.206E-03 0.746E-03
   -.990E+01 -.405E+02 0.419E+01   0.110E+02 0.399E+02 -.399E+01   -.111E+01 0.691E+00 -.201E+00   0.123E-02 -.297E-03 0.316E-03
   -.785E+01 -.414E+02 -.115E+01   0.883E+01 0.407E+02 0.172E+01   -.989E+00 0.682E+00 -.568E+00   0.124E-02 -.258E-03 0.516E-03
   -.836E+01 -.384E+02 0.491E+01   0.960E+01 0.375E+02 -.519E+01   -.125E+01 0.838E+00 0.284E+00   0.106E-02 -.419E-03 -.127E-02
   -.403E+02 -.117E+02 0.588E+01   0.403E+02 0.104E+02 -.593E+01   -.234E-01 0.129E+01 0.484E-01   0.343E-03 -.114E-02 -.400E-03
   -.394E+02 -.116E+02 0.278E+01   0.394E+02 0.103E+02 -.230E+01   0.628E-01 0.137E+01 -.488E+00   0.356E-03 -.108E-02 0.404E-03
   -.404E+02 -.167E+02 -.111E+02   0.400E+02 0.160E+02 0.110E+02   0.414E+00 0.740E+00 0.128E+00   0.290E-03 -.911E-03 0.748E-03
   0.401E+02 0.117E+02 0.419E+01   -.400E+02 -.104E+02 -.399E+01   -.442E-01 -.130E+01 -.201E+00   -.351E-03 0.121E-02 0.317E-03
   0.397E+02 0.139E+02 -.115E+01   -.396E+02 -.127E+02 0.172E+01   -.957E-01 -.120E+01 -.568E+00   -.398E-03 0.120E-02 0.515E-03
   0.374E+02 0.119E+02 0.491E+01   -.373E+02 -.105E+02 -.519E+01   -.101E+00 -.150E+01 0.284E+00   -.163E-03 0.113E-02 -.127E-02
   0.303E+02 -.290E+02 0.588E+01   -.292E+02 0.297E+02 -.593E+01   -.111E+01 -.666E+00 0.483E-01   0.814E-03 0.868E-03 -.397E-03
   0.298E+02 -.283E+02 0.278E+01   -.286E+02 0.290E+02 -.230E+01   -.122E+01 -.631E+00 -.488E+00   0.757E-03 0.846E-03 0.406E-03
   0.347E+02 -.267E+02 -.111E+02   -.338E+02 0.267E+02 0.110E+02   -.848E+00 -.120E-01 0.128E+00   0.645E-03 0.707E-03 0.748E-03
   -.302E+02 0.288E+02 0.419E+01   0.290E+02 -.295E+02 -.399E+01   0.115E+01 0.614E+00 -.201E+00   -.869E-03 -.907E-03 0.313E-03
   -.319E+02 0.275E+02 -.115E+01   0.308E+02 -.280E+02 0.172E+01   0.109E+01 0.516E+00 -.568E+00   -.839E-03 -.943E-03 0.513E-03
   -.291E+02 0.264E+02 0.491E+01   0.277E+02 -.271E+02 -.519E+01   0.135E+01 0.664E+00 0.284E+00   -.893E-03 -.709E-03 -.127E-02
   -.138E-04 0.937E-04 -.744E+02   0.180E-04 -.104E-03 0.823E+02   -.465E-05 0.953E-05 -.786E+01   -.110E-06 -.154E-06 0.769E-04
   0.276E-04 0.116E-03 -.553E+02   -.259E-04 -.125E-03 0.619E+02   -.255E-05 0.123E-04 -.660E+01   0.282E-06 -.256E-06 0.215E-03
   0.136E-03 0.147E-03 -.714E+02   -.163E-03 -.155E-03 0.793E+02   0.275E-04 0.895E-05 -.791E+01   0.452E-06 0.144E-06 -.295E-03
   -.227E-04 -.125E-04 -.748E+02   0.162E-04 0.204E-04 0.827E+02   0.688E-05 -.497E-05 -.788E+01   -.854E-07 -.920E-07 0.324E-04
   -.635E-05 -.851E-04 -.749E+02   0.993E-05 0.839E-04 0.827E+02   -.248E-05 0.302E-05 -.783E+01   -.585E-07 -.130E-06 0.857E-04
 -----------------------------------------------------------------------------------------------
   -.170E-03 0.156E-03 -.117E+03   -.814E-13 -.115E-12 0.696E-12   0.341E-04 -.116E-03 0.117E+03   0.280E-04 -.647E-05 0.232E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83541      0.67596      0.42989         0.003640     -0.003880      0.001065
      2.85303      0.69563      7.32791         0.002747     -0.003155      0.001570
      3.00632      0.73348     14.20404         0.009413      0.000921     -0.003538
      1.88281      7.55426      6.38298        -0.010073     -0.000975      0.001805
      1.85519      7.54944     13.28609        -0.010101     -0.000068      0.003085
      1.82220      7.51907     20.23187        -0.015230     -0.001709      0.004902
      7.54905      2.11754      0.42988         0.001552      0.005084      0.001059
      7.52321      2.12298      7.32791         0.001360      0.003948      0.001562
      7.41377      2.23681     14.20404        -0.005495      0.007689     -0.003538
     -2.70751      6.12585      6.38298         0.005873     -0.008244      0.001811
     -2.68953      6.10434     13.28609         0.005119     -0.008720      0.003092
     -2.64672      6.09094     20.23187         0.009080     -0.012338      0.004902
      3.94377      5.47890      0.42988        -0.005168     -0.001217      0.001065
      3.95199      5.45381      7.32791        -0.004094     -0.000803      0.001561
      3.90813      5.30211     14.20404        -0.003907     -0.008603     -0.003538
      0.82470      2.86471      6.38298         0.004206      0.009215      0.001811
      0.83433      2.89105     13.28609         0.004996      0.008779      0.003093
      0.82453      2.93481     20.23187         0.006139      0.014033      0.004897
      1.93917      7.59263      3.88105        -0.002323      0.003446      0.003035
      1.92776      7.58917     10.78219         0.000562      0.004165      0.004016
      2.00160      7.62839     17.73762         0.004592      0.003447      0.008042
      2.89512      0.72065      2.93277         0.006026      0.000397      0.000120
      2.87148      0.70295      9.83148         0.006626      0.001918      0.000695
      2.87498      0.66498     16.71436        -0.006267     -0.002424     -0.006360
     -2.76892      6.15548      3.88105        -0.001833     -0.003732      0.003036
     -2.76022      6.14733     10.78219        -0.003888     -0.001599      0.004018
     -2.83110      6.19166     17.73762        -0.005297      0.002247      0.008045
      7.48049      2.14691      2.93276        -0.003323      0.005087      0.000117
      7.50764      2.13530      9.83148        -0.004967      0.004783      0.000695
      7.53877      2.15732     16.71436         0.005231     -0.004216     -0.006354
      0.82975      2.79671      3.88105         0.004144      0.000289      0.003040
      0.83245      2.80833     10.78219         0.003327     -0.002571      0.004025
      0.82949      2.72478     17.73762         0.000705     -0.005703      0.008039
      3.95262      5.40484      2.93276        -0.002672     -0.005420      0.000136
      3.94911      5.43416      9.83148        -0.001653     -0.006702      0.000694
      3.91448      5.45013     16.71435         0.001040      0.006640     -0.006348
     -0.85254      4.03388      1.68188         0.000072      0.003388      0.001019
     -0.84828      4.02868      8.56859         0.000348      0.002511      0.000395
     -0.87477      4.07097     15.47157        -0.000495      0.001209     -0.000144
      5.62722      4.23967      5.13059        -0.000192     -0.003606      0.000217
      5.63257      4.23400     12.02533         0.001827     -0.004559      0.000910
      5.61345      4.25237     18.97821        -0.001467     -0.001849      0.000980
      1.70890      5.51712      1.68188        -0.003034     -0.001549      0.001044
      1.71127      5.52344      8.56859        -0.002342     -0.000959      0.000395
      1.68790      5.47935     15.47157        -0.000797     -0.001044     -0.000144
      3.06689      2.75349      5.13059         0.003220      0.001636      0.000217
      3.06912      2.76095     12.02533         0.003037      0.003863      0.000913
      3.06276      2.73520     18.97821         0.002328     -0.000308      0.000983
     -0.85633      6.99379      1.68188         0.002845     -0.001841      0.001053
     -0.86299      6.99270      8.56859         0.001991     -0.001566      0.000398
     -0.81312      6.99450     15.47157         0.001292     -0.000163     -0.000140
      5.63412      1.27925      5.13059        -0.003013      0.001973      0.000225
      5.62654      1.27746     12.02534        -0.004848      0.000697      0.000907
      5.65200      1.28483     18.97821        -0.000862      0.002192      0.000983
      5.01937      1.03612      1.64496         0.004722     -0.000903     -0.002079
      5.01770      1.03310      8.56462         0.004850     -0.001871     -0.003753
      5.08427      1.03404     15.56248         0.004368     -0.001860      0.007591
     -0.24392      7.23815      5.09145        -0.006124      0.001774     -0.004324
     -0.25997      7.23729     11.97353        -0.005288     -0.000019     -0.005608
     -0.24538      7.25158     18.85794        -0.005881      0.003429     -0.009224
      6.14518      3.82885      1.64496        -0.001599      0.004528     -0.002090
      6.14862      3.82891      8.56462        -0.000810      0.005135     -0.003756
      6.11452      3.88610     15.56249        -0.000573      0.004712      0.007585
     -1.37039      4.44210      5.09145         0.001533     -0.006194     -0.004332
     -1.36162      4.42863     11.97352         0.002671     -0.004577     -0.005613
     -1.38129      4.43410     18.85793        -0.000037     -0.006809     -0.009220
      3.16370      3.40745      1.64496        -0.003139     -0.003648     -0.002084
      3.16192      3.41041      8.56462        -0.004037     -0.003270     -0.003756
      3.12944      3.35228     15.56249        -0.003786     -0.002852      0.007587
      1.61430      4.86456      5.09145         0.004599      0.004428     -0.004330
      1.62159      4.87890     11.97352         0.002618      0.004593     -0.005602
      1.62668      4.85912     18.85793         0.005912      0.003324     -0.009221
      4.77608      8.27241      1.90229         0.000003      0.000001     -0.000055
      0.00000      0.00000      8.79686         0.000000     -0.000001     -0.004240
      9.55215      0.00000     15.15249         0.000014      0.000009     -0.023887
     -0.00000      0.00000      5.36210        -0.000001     -0.000000      0.002009
     -0.00000      0.00001     12.31961        -0.000000     -0.000003      0.004191
      0.00000      0.00000     19.33224         0.000001     -0.000001      0.009225
      1.19721      2.08023      1.64090        -0.001607      0.000919      0.000893
      1.19945      2.07548      8.59318        -0.001673      0.000965     -0.001062
      1.12738      1.89223     15.45066        -0.005169      0.002295     -0.001620
      3.57870      6.19652      5.11917         0.001956     -0.000068     -0.001152
      3.59099      6.23328     12.07749         0.004091      0.001008      0.000028
      3.59900      6.22771     18.89676         0.003086      0.000192     -0.001315
      2.37595      8.26911      1.64090         0.000008     -0.001855      0.000894
      7.15502      0.00101      8.59318         0.000003     -0.001930     -0.001063
      7.34975      0.03022     15.45066         0.000565     -0.005598     -0.001628
      2.39646      0.00099      5.11917        -0.000921      0.001728     -0.001152
     -2.41759      8.26566     12.07749        -0.002923      0.003030      0.000032
      2.35931      0.00297     18.89676        -0.001712      0.002569     -0.001316
     -3.57316      6.19549      1.64090         0.001610      0.000934      0.000893
      5.97377      6.19592      8.59318         0.001680      0.000971     -0.001066
      5.85111      6.34996     15.45066         0.004570      0.003330     -0.001620
      8.35307      2.07490      5.11917        -0.001036     -0.001661     -0.001150
     -1.17340      2.04589     12.07749        -0.001179     -0.004040      0.000027
      8.36993      2.04173     18.89676        -0.001374     -0.002777     -0.001316
     -0.00000      5.51494      6.85878         0.000000      0.000001     -0.000140
      0.00000      5.51494     13.75873         0.000002      0.000000     -0.000649
      0.00000      5.51493     20.63004         0.000005      0.000011      0.001633
      4.77608      2.75747      6.85130         0.000004      0.000005      0.000586
      4.77608      2.75748     13.78923        -0.000006     -0.000014     -0.000783
      4.77608      2.75747     20.64422         0.000012      0.000003      0.002166
      4.77608      2.75747      3.39476         0.000003     -0.000004      0.000893
      4.77608      2.75747     10.34634         0.000001      0.000006      0.000963
      4.77608      2.75747     17.22515         0.000009     -0.000000      0.001148
      0.00000      5.51494      3.36461        -0.000001     -0.000004      0.000506
      0.00000      5.51494     10.29781        -0.000004     -0.000003      0.000135
      0.00000      5.51494     17.14100        -0.000001      0.000002     -0.000843
      3.66783      0.25012      1.66878         0.004848     -0.001280      0.000191
      3.66444      0.25044      8.58043         0.004237     -0.000644     -0.001473
      3.73828      0.25323     15.48802         0.001923      0.000352     -0.001916
      1.10805      8.02212      5.12230        -0.005574      0.001293     -0.000698
      1.09104      8.02003     12.02395        -0.004536      0.001280      0.000691
      1.11102      8.02383     18.94159        -0.003699      0.001613      0.003450
      7.50164      3.05136      1.66878        -0.001321      0.004844      0.000182
      7.50305      3.04827      8.58043        -0.001554      0.004009     -0.001461
      7.46371      3.11084     15.48802        -0.001264      0.001477     -0.001915
     -2.72531      5.22095      5.12230         0.001661     -0.005482     -0.000702
     -2.71500      5.20727     12.02395         0.001168     -0.004575      0.000693
     -2.72827      5.22267     18.94158         0.000444     -0.004019      0.003448
      3.15878      4.97092      1.66878        -0.003529     -0.003570      0.000187
      3.16075      4.97370      8.58043        -0.002696     -0.003358     -0.001466
      3.12624      4.90835     15.48802        -0.000656     -0.001834     -0.001915
      1.61726      3.30174      5.12230         0.003917      0.004185     -0.000701
      1.62395      3.31752     12.02395         0.003373      0.003288      0.000686
      1.61725      3.29832     18.94158         0.003242      0.002442      0.003455
      4.77608      8.27241      6.34095         0.000000     -0.000001     -0.003618
     -0.00000      0.00000     13.34004         0.000000      0.000002      0.012790
      9.55216      0.00000     20.30930         0.000002      0.000001      0.004559
      4.77608      8.27241      2.88032         0.000001      0.000003     -0.002988
     -4.77608      8.27241      9.77704         0.000002      0.000002     -0.004983
 -----------------------------------------------------------------------------------
    total drift:                               -0.000108      0.000033     -0.017446


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.00290789 eV

  energy  without entropy=     -926.00290789  energy(sigma->0) =     -926.00290789
 
 d Force = 0.5393194E-03[ 0.469E-03, 0.610E-03]  d Energy = 0.5394898E-03-0.170E-06
 d Force = 0.6826757E+00[ 0.681E+00, 0.684E+00]  d Ewald  = 0.6826741E+00 0.161E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.66199     -0.00125     -0.00007
     -0.00125    -38.66377     -0.00002
     -0.00007     -0.00002    -42.01761
  FORCES: max atom, RMS     0.023887    0.006680
  FORCE total and by dimension    0.076452    0.023887
  Stress total and by dimension   68.957349   42.017609
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.113E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.1022
 eigenvalue spectrum of G is  6.8843  6.8843  1.6025  1.0375


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


    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   :      61176.45 KBytes
  max/ min on nodes  :       5728.85       4777.56

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.91: real time   10.96


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


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

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.4354714E-04  (-0.2038694E-01)
 number of electron     864.0000115 magnetization 
 augmentation part      122.8037150 magnetization 

 Broyden mixing:
  rms(total) = 0.75426E-02    rms(broyden)= 0.74869E-02
  rms(prec ) = 0.77234E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.93718710
  -Hartree energ DENC   =    -17288.46582181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55327802
  PAW double counting   =    101820.33846237  -101815.68418103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.03687990
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00295138 eV

  energy without entropy =     -926.00295138  energy(sigma->0) =     -926.00295138


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




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


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4442833E-03  (-0.4946775E-03)
 number of electron     864.0000115 magnetization 
 augmentation part      122.8037968 magnetization 

 Broyden mixing:
  rms(total) = 0.36210E-02    rms(broyden)= 0.36062E-02
  rms(prec ) = 0.38437E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8713
  0.8713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.93718710
  -Hartree energ DENC   =    -17288.47227814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55379358
  PAW double counting   =    101820.26405915  -101815.60973005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.03143117
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00339566 eV

  energy without entropy =     -926.00339566  energy(sigma->0) =     -926.00339566


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




----------------------------------------- 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    1.47

 eigenvalue-minimisations  :  5219
 total energy-change (2. order) : 0.3974584E-04  (-0.1680100E-04)
 number of electron     864.0000115 magnetization 
 augmentation part      122.8039052 magnetization 

 Broyden mixing:
  rms(total) = 0.24551E-02    rms(broyden)= 0.24535E-02
  rms(prec ) = 0.26293E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6587
  1.0409  2.2766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.93718710
  -Hartree energ DENC   =    -17288.46909512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55334001
  PAW double counting   =    101820.11106947  -101815.45781940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.03304184
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00335591 eV

  energy without entropy =     -926.00335591  energy(sigma->0) =     -926.00335591


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




----------------------------------------- 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  :  4304
 total energy-change (2. order) : 0.9740834E-05  (-0.1517566E-04)
 number of electron     864.0000115 magnetization 
 augmentation part      122.8041343 magnetization 

 Broyden mixing:
  rms(total) = 0.11261E-02    rms(broyden)= 0.11250E-02
  rms(prec ) = 0.11984E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2588
  2.1743  0.9669  0.6352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.93718710
  -Hartree energ DENC   =    -17288.47412653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55264580
  PAW double counting   =    101819.76374336  -101815.11352056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.02427923
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00334617 eV

  energy without entropy =     -926.00334617  energy(sigma->0) =     -926.00334617


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




----------------------------------------- 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    0.91: 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    0.08: real time    0.07
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time    1.53: real time    1.53

 eigenvalue-minimisations  :  5035
 total energy-change (2. order) : 0.4152156E-05  (-0.8395916E-06)
 number of electron     864.0000115 magnetization 
 augmentation part      122.8041402 magnetization 

 Broyden mixing:
  rms(total) = 0.67849E-03    rms(broyden)= 0.67843E-03
  rms(prec ) = 0.72117E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3780
  2.0949  1.2304  1.2304  0.9562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.93718710
  -Hartree energ DENC   =    -17288.47774786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55285329
  PAW double counting   =    101819.82624477  -101815.17598189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.02090131
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00334202 eV

  energy without entropy =     -926.00334202  energy(sigma->0) =     -926.00334202


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




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


    POTLOK:  cpu time    0.04: real time    0.05
    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    1.36: real time    1.36

 eigenvalue-minimisations  :  4443
 total energy-change (2. order) : 0.1441658E-06  (-0.1447162E-05)
 number of electron     864.0000115 magnetization 
 augmentation part      122.8040126 magnetization 

 Broyden mixing:
  rms(total) = 0.31115E-03    rms(broyden)= 0.31055E-03
  rms(prec ) = 0.33780E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3188
  2.3495  1.0148  1.0148  1.1075  1.1075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.93718710
  -Hartree energ DENC   =    -17288.48500514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55324486
  PAW double counting   =    101819.93019090  -101815.28003026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.01393321
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00334188 eV

  energy without entropy =     -926.00334188  energy(sigma->0) =     -926.00334188


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.57: 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    1.08

 eigenvalue-minimisations  :  2607
 total energy-change (2. order) : 0.3355817E-06  (-0.1866160E-06)
 number of electron     864.0000115 magnetization 
 augmentation part      122.8040126 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.93718710
  -Hartree energ DENC   =    -17288.48372154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55300169
  PAW double counting   =    101819.88422659  -101815.23416008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.01487918
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00334154 eV

  energy without entropy =     -926.00334154  energy(sigma->0) =     -926.00334154


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




 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 -71.6685       2 -71.6762       3 -71.2495       4 -71.7199       5 -71.3201
       6 -71.5241       7 -71.6685       8 -71.6762       9 -71.2495      10 -71.7199
      11 -71.3201      12 -71.5241      13 -71.6685      14 -71.6762      15 -71.2495
      16 -71.7199      17 -71.3201      18 -71.5241      19 -71.7565      20 -71.4454
      21 -71.4309      22 -71.6929      23 -71.5628      24 -71.2762      25 -71.7565
      26 -71.4454      27 -71.4309      28 -71.6929      29 -71.5628      30 -71.2762
      31 -71.7565      32 -71.4454      33 -71.4309      34 -71.6929      35 -71.5628
      36 -71.2762      37 -71.9071      38 -71.8674      39 -71.4671      40 -71.9710
      41 -71.6040      42 -71.7497      43 -71.9071      44 -71.8674      45 -71.4671
      46 -71.9710      47 -71.6040      48 -71.7497      49 -71.9071      50 -71.8674
      51 -71.4671      52 -71.9710      53 -71.6040      54 -71.7497      55 -71.9092
      56 -71.8531      57 -71.3738      58 -71.9617      59 -71.5874      60 -71.7119
      61 -71.9092      62 -71.8531      63 -71.3738      64 -71.9617      65 -71.5874
      66 -71.7119      67 -71.9092      68 -71.8531      69 -71.3738      70 -71.9617
      71 -71.5874      72 -71.7119      73 -71.4327      74 -71.3284      75 -68.7221
      76 -71.4552      77 -70.4667      78 -71.1276      79 -44.8452      80 -44.7592
      81 -43.9522      82 -44.8840      83 -44.4829      84 -44.6575      85 -44.8452
      86 -44.7592      87 -43.9522      88 -44.8840      89 -44.4829      90 -44.6575
      91 -44.8452      92 -44.7592      93 -43.9522      94 -44.8840      95 -44.4829
      96 -44.6575      97 -45.1273      98 -44.6863      99 -45.0906     100 -45.0737
     101 -44.6921     102 -44.9566     103 -45.1488     104 -44.9199     105 -44.7215
     106 -45.0697     107 -44.8330     108 -44.7167     109 -86.7508     110 -86.6970
     111 -86.2991     112 -86.8086     113 -86.4453     114 -86.5631     115 -86.7508
     116 -86.6970     117 -86.2992     118 -86.8086     119 -86.4453     120 -86.5631
     121 -86.7508     122 -86.6970     123 -86.2992     124 -86.8086     125 -86.4453
     126 -86.5631     127 -36.1681     128 -34.0925     129 -35.8369     130 -36.1689
     131 -36.0093
 
 
 
 E-fermi :   3.3676     XC(G=0): -10.0094     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2635      2.00000
      2     -36.2427      2.00000
      3     -36.2008      2.00000
      4     -36.1926      2.00000
      5     -36.1870      2.00000
      6     -36.0806      2.00000
      7     -36.0367      2.00000
      8     -36.0118      2.00000
      9     -36.0091      2.00000
     10     -36.0091      2.00000
     11     -35.9719      2.00000
     12     -35.9694      2.00000
     13     -35.9693      2.00000
     14     -35.9575      2.00000
     15     -35.8881      2.00000
     16     -35.8855      2.00000
     17     -35.8854      2.00000
     18     -35.8447      2.00000
     19     -35.8445      2.00000
     20     -35.8020      2.00000
     21     -35.8006      2.00000
     22     -35.7816      2.00000
     23     -35.7785      2.00000
     24     -35.7785      2.00000
     25     -35.6093      2.00000
     26     -35.6060      2.00000
     27     -35.6060      2.00000
     28     -35.0947      2.00000
     29     -35.0869      2.00000
     30     -35.0869      2.00000
     31     -18.5284      2.00000
     32     -18.4818      2.00000
     33     -18.4818      2.00000
     34     -18.4462      2.00000
     35     -18.3900      2.00000
     36     -18.3900      2.00000
     37     -18.3826      2.00000
     38     -18.3133      2.00000
     39     -18.3133      2.00000
     40     -18.2495      2.00000
     41     -18.1940      2.00000
     42     -18.1940      2.00000
     43     -18.1642      2.00000
     44     -18.0954      2.00000
     45     -18.0954      2.00000
     46     -18.0158      2.00000
     47     -17.9191      2.00000
     48     -17.9191      2.00000
     49     -17.7225      2.00000
     50     -17.5532      2.00000
     51     -17.4939      2.00000
     52     -17.4526      2.00000
     53     -17.4526      2.00000
     54     -17.4388      2.00000
     55     -17.4272      2.00000
     56     -17.3946      2.00000
     57     -17.3946      2.00000
     58     -17.3550      2.00000
     59     -17.3445      2.00000
     60     -17.3445      2.00000
     61     -17.3049      2.00000
     62     -17.3042      2.00000
     63     -17.3042      2.00000
     64     -17.2822      2.00000
     65     -17.2675      2.00000
     66     -17.2675      2.00000
     67     -17.2430      2.00000
     68     -17.2340      2.00000
     69     -17.2304      2.00000
     70     -17.2304      2.00000
     71     -17.2018      2.00000
     72     -17.2018      2.00000
     73     -17.1929      2.00000
     74     -17.1507      2.00000
     75     -17.1507      2.00000
     76     -17.1477      2.00000
     77     -17.1378      2.00000
     78     -17.1373      2.00000
     79     -17.1373      2.00000
     80     -17.1095      2.00000
     81     -17.1095      2.00000
     82     -17.1035      2.00000
     83     -17.0952      2.00000
     84     -17.0952      2.00000
     85     -17.0822      2.00000
     86     -17.0751      2.00000
     87     -17.0751      2.00000
     88     -17.0540      2.00000
     89     -17.0540      2.00000
     90     -17.0487      2.00000
     91     -17.0217      2.00000
     92     -17.0217      2.00000
     93     -16.9978      2.00000
     94     -16.9978      2.00000
     95     -16.9959      2.00000
     96     -16.9692      2.00000
     97     -16.9684      2.00000
     98     -16.9684      2.00000
     99     -16.9541      2.00000
    100     -16.9541      2.00000
    101     -16.9446      2.00000
    102     -16.9306      2.00000
    103     -16.9306      2.00000
    104     -16.9199      2.00000
    105     -16.8829      2.00000
    106     -16.8829      2.00000
    107     -16.8709      2.00000
    108     -16.8709      2.00000
    109     -16.8665      2.00000
    110     -16.8520      2.00000
    111     -16.8409      2.00000
    112     -16.8409      2.00000
    113     -16.8197      2.00000
    114     -16.8121      2.00000
    115     -16.8121      2.00000
    116     -16.8109      2.00000
    117     -16.7924      2.00000
    118     -16.7924      2.00000
    119     -16.7457      2.00000
    120     -16.7338      2.00000
    121     -16.7338      2.00000
    122     -16.7106      2.00000
    123     -16.7106      2.00000
    124     -16.6463      2.00000
    125     -16.6404      2.00000
    126     -16.6404      2.00000
    127     -16.6096      2.00000
    128     -16.5398      2.00000
    129     -16.5398      2.00000
    130     -16.3811      2.00000
    131     -16.2724      2.00000
    132     -16.2724      2.00000
    133     -16.2604      2.00000
    134     -16.2589      2.00000
    135     -16.2589      2.00000
    136     -16.2168      2.00000
    137     -16.0755      2.00000
    138     -16.0755      2.00000
    139     -15.7410      2.00000
    140     -15.6328      2.00000
    141     -15.6328      2.00000
    142     -15.5502      2.00000
    143     -15.5502      2.00000
    144     -15.5417      2.00000
    145     -15.5080      2.00000
    146     -15.5080      2.00000
    147     -15.5041      2.00000
    148     -15.4486      2.00000
    149     -15.4358      2.00000
    150     -15.4358      2.00000
    151     -15.4196      2.00000
    152     -15.4196      2.00000
    153     -15.4111      2.00000
    154     -15.3768      2.00000
    155     -15.3768      2.00000
    156     -15.3739      2.00000
    157     -15.3518      2.00000
    158     -15.3363      2.00000
    159     -15.3363      2.00000
    160     -15.3140      2.00000
    161     -15.3140      2.00000
    162     -15.3130      2.00000
    163     -15.2766      2.00000
    164     -15.2763      2.00000
    165     -15.2763      2.00000
    166     -15.2364      2.00000
    167     -15.2347      2.00000
    168     -15.2347      2.00000
    169     -15.1977      2.00000
    170     -15.1977      2.00000
    171     -15.1858      2.00000
    172     -15.1749      2.00000
    173     -15.1749      2.00000
    174     -15.1716      2.00000
    175     -15.0999      2.00000
    176     -15.0941      2.00000
    177     -15.0941      2.00000
    178     -15.0642      2.00000
    179     -15.0642      2.00000
    180     -15.0479      2.00000
    181     -15.0358      2.00000
    182     -15.0151      2.00000
    183     -15.0151      2.00000
    184     -15.0086      2.00000
    185     -14.9798      2.00000
    186     -14.9630      2.00000
    187     -14.9630      2.00000
    188     -14.9473      2.00000
    189     -14.8887      2.00000
    190     -14.8581      2.00000
    191     -14.8581      2.00000
    192     -14.8471      2.00000
    193     -14.8256      2.00000
    194     -14.8256      2.00000
    195     -14.8170      2.00000
    196     -14.7012      2.00000
    197     -13.9056      2.00000
    198     -10.8857      2.00000
    199      -5.4806      2.00000
    200      -5.2831      2.00000
    201      -5.1718      2.00000
    202      -5.1705      2.00000
    203      -5.1705      2.00000
    204      -5.0593      2.00000
    205      -5.0593      2.00000
    206      -5.0272      2.00000
    207      -5.0126      2.00000
    208      -5.0125      2.00000
    209      -4.9320      2.00000
    210      -4.8800      2.00000
    211      -4.8800      2.00000
    212      -4.7676      2.00000
    213      -4.7676      2.00000
    214      -4.7079      2.00000
    215      -4.6147      2.00000
    216      -4.6147      2.00000
    217      -3.2817      2.00000
    218      -3.2718      2.00000
    219      -3.2718      2.00000
    220      -3.2640      2.00000
    221      -3.1873      2.00000
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    223      -3.1406      2.00000
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    447       8.6071      0.00000
    448       8.6278      0.00000
    449       8.6706      0.00000
    450       8.6903      0.00000
    451       8.7272      0.00000
    452       8.7611      0.00000
    453       8.7671      0.00000
    454       8.7802      0.00000
    455       8.7997      0.00000
    456       8.8070      0.00000
    457       8.8414      0.00000
    458       8.8469      0.00000
    459       8.8730      0.00000
    460       8.8765      0.00000
    461       8.9126      0.00000
    462       8.9458      0.00000
    463       8.9590      0.00000
    464       8.9796      0.00000
    465       9.0108      0.00000
    466       9.0174      0.00000
    467       9.0441      0.00000
    468       9.0715      0.00000
    469       9.0813      0.00000
    470       9.1008      0.00000
    471       9.1198      0.00000
    472       9.1264      0.00000
    473       9.1483      0.00000
    474       9.1679      0.00000
    475       9.1805      0.00000
    476       9.1890      0.00000
    477       9.2128      0.00000
    478       9.2261      0.00000
    479       9.2338      0.00000
    480       9.2429      0.00000
    481       9.2528      0.00000
    482       9.2594      0.00000
    483       9.2810      0.00000
    484       9.2882      0.00000
    485       9.2938      0.00000
    486       9.3093      0.00000
    487       9.3168      0.00000
    488       9.3386      0.00000
    489       9.3490      0.00000
    490       9.3517      0.00000
    491       9.3786      0.00000
    492       9.3966      0.00000
    493       9.4000      0.00000
    494       9.4200      0.00000
    495       9.4335      0.00000
    496       9.4597      0.00000
    497       9.4778      0.00000
    498       9.4842      0.00000
    499       9.5011      0.00000
    500       9.5128      0.00000
    501       9.5369      0.00000
    502       9.5492      0.00000
    503       9.5598      0.00000
    504       9.5698      0.00000
    505       9.5913      0.00000
    506       9.6182      0.00000
    507       9.6289      0.00000
    508       9.6545      0.00000
    509       9.6604      0.00000
    510       9.6720      0.00000
    511       9.6949      0.00000
    512       9.7138      0.00000
    513       9.7311      0.00000
    514       9.7478      0.00000
    515       9.7557      0.00000
    516       9.7779      0.00000
    517       9.7846      0.00000
    518       9.8001      0.00000
    519       9.8249      0.00000
    520       9.8275      0.00000
    521       9.8500      0.00000
    522       9.8604      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
 12.401 -15.107   0.022  -0.068  -0.043  -0.028   0.085   0.054
-15.107  18.423  -0.028   0.086   0.055   0.036  -0.109  -0.069
  0.022  -0.028  -8.600   0.026   0.020  10.355  -0.035  -0.027
 -0.068   0.086   0.026  -8.678  -0.053  -0.035  10.459   0.071
 -0.043   0.055   0.020  -0.053  -8.631  -0.027   0.071  10.396
 -0.028   0.036  10.355  -0.035  -0.027 -12.320   0.047   0.036
  0.085  -0.109  -0.035  10.459   0.071   0.047 -12.459  -0.095
  0.054  -0.069  -0.027   0.071  10.396   0.036  -0.095 -12.376
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.083   0.257   0.165  -0.036   0.112   0.073
  0.520   0.138  -0.078   0.239   0.154  -0.020   0.062   0.040
 -0.083  -0.078   2.209  -0.038  -0.043   0.262  -0.036  -0.031
  0.257   0.239  -0.038   2.376   0.112  -0.036   0.378   0.080
  0.165   0.154  -0.043   0.112   2.261  -0.030   0.080   0.306
 -0.036  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.112   0.062  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.306  -0.009   0.024   0.048


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


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

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3154.02173  3154.02173  3154.02173
  Ewald  -16778.00560-16777.99193-15967.40727    -0.00908     0.00144     0.00004
  Hartree  5649.59195  5649.60102  5989.30353    -0.00579     0.00107    -0.00061
  E(xc)   -4052.81473 -4052.81484 -4048.66643    -0.00014     0.00000    -0.00000
  Local   -2123.27878 -2123.30476 -3200.12799     0.01202    -0.00256     0.00059
  n-local -2180.80256 -2180.80218 -2192.06183     0.00225     0.00008     0.00009
  augment  1163.42108  1163.42331  1162.79163     0.00004    -0.00001    -0.00002
  Kinetic 15129.18624 15129.18526 15060.13108    -0.00040    -0.00002    -0.00013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.68067   -38.68239   -42.01556    -0.00111     0.00000    -0.00003
  in kB     -37.82478   -37.82647   -41.08588    -0.00108     0.00000    -0.00003
  external pressure =      -38.91 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.921E+02 0.764E+01 0.111E+03   -.110E+03 0.140E+01 -.139E+03   0.176E+02 -.905E+01 0.276E+02   -.418E-03 -.450E-03 -.641E-03
   0.933E+02 0.302E+01 0.104E+03   -.110E+03 0.667E+01 -.131E+03   0.169E+02 -.968E+01 0.266E+02   -.399E-03 -.364E-03 -.200E-03
   0.731E+02 -.295E+01 0.909E+02   -.885E+02 0.137E+02 -.118E+03   0.154E+02 -.107E+02 0.274E+02   0.183E-04 -.154E-03 0.500E-03
   -.892E+02 -.230E+01 -.100E+03   0.106E+03 -.805E+01 0.128E+03   -.165E+02 0.103E+02 -.276E+02   -.130E-03 0.121E-03 0.306E-03
   -.727E+02 -.107E+01 -.117E+03   0.888E+02 -.917E+01 0.145E+03   -.161E+02 0.102E+02 -.286E+02   -.984E-04 0.282E-03 0.112E-02
   -.833E+02 0.502E+01 -.950E+02   0.983E+02 -.164E+02 0.122E+03   -.150E+02 0.113E+02 -.271E+02   -.357E-03 0.134E-03 -.231E-03
   -.527E+02 0.760E+02 0.111E+03   0.537E+02 -.957E+02 -.139E+03   -.977E+00 0.198E+02 0.276E+02   0.599E-03 -.137E-03 -.641E-03
   -.493E+02 0.793E+02 0.104E+03   0.494E+02 -.988E+02 -.131E+03   -.802E-01 0.195E+02 0.266E+02   0.514E-03 -.165E-03 -.202E-03
   -.340E+02 0.648E+02 0.909E+02   0.324E+02 -.835E+02 -.118E+03   0.160E+01 0.187E+02 0.274E+02   0.127E-03 0.921E-04 0.502E-03
   0.466E+02 -.761E+02 -.100E+03   -.459E+02 0.956E+02 0.128E+03   -.683E+00 -.195E+02 -.276E+02   -.407E-04 -.173E-03 0.306E-03
   0.373E+02 -.624E+02 -.117E+03   -.365E+02 0.815E+02 0.145E+03   -.787E+00 -.191E+02 -.286E+02   -.196E-03 -.222E-03 0.113E-02
   0.373E+02 -.746E+02 -.950E+02   -.350E+02 0.933E+02 0.122E+03   -.230E+01 -.187E+02 -.271E+02   0.612E-04 -.376E-03 -.232E-03
   -.394E+02 -.836E+02 0.111E+03   0.561E+02 0.943E+02 -.139E+03   -.166E+02 -.107E+02 0.276E+02   -.179E-03 0.586E-03 -.641E-03
   -.440E+02 -.823E+02 0.104E+03   0.609E+02 0.922E+02 -.131E+03   -.169E+02 -.982E+01 0.266E+02   -.115E-03 0.528E-03 -.202E-03
   -.391E+02 -.619E+02 0.909E+02   0.561E+02 0.698E+02 -.118E+03   -.170E+02 -.795E+01 0.274E+02   -.144E-03 0.635E-04 0.501E-03
   0.426E+02 0.784E+02 -.100E+03   -.598E+02 -.876E+02 0.128E+03   0.172E+02 0.916E+01 -.276E+02   0.171E-03 0.538E-04 0.305E-03
   0.354E+02 0.635E+02 -.117E+03   -.523E+02 -.723E+02 0.145E+03   0.169E+02 0.887E+01 -.286E+02   0.292E-03 -.589E-04 0.113E-02
   0.460E+02 0.696E+02 -.950E+02   -.633E+02 -.770E+02 0.122E+03   0.173E+02 0.734E+01 -.271E+02   0.295E-03 0.244E-03 -.231E-03
   -.950E+02 -.514E+01 0.106E+03   0.113E+03 -.412E+01 -.133E+03   -.175E+02 0.927E+01 0.270E+02   0.450E-03 0.401E-03 0.220E-04
   -.947E+02 -.258E+01 0.994E+02   0.112E+03 -.695E+01 -.125E+03   -.175E+02 0.953E+01 0.260E+02   0.497E-03 0.428E-03 0.211E-04
   -.991E+02 -.949E+01 0.110E+03   0.118E+03 0.136E+01 -.138E+03   -.187E+02 0.814E+01 0.279E+02   0.112E-02 0.286E-03 -.676E-04
   0.897E+02 0.778E+00 -.975E+02   -.106E+03 0.970E+01 0.125E+03   0.164E+02 -.105E+02 -.271E+02   -.105E-03 -.182E-03 0.191E-03
   0.886E+02 0.368E+01 -.105E+03   -.106E+03 0.621E+01 0.133E+03   0.170E+02 -.989E+01 -.282E+02   -.547E-05 0.176E-05 0.253E-04
   0.978E+02 0.491E+01 -.109E+03   -.116E+03 0.428E+01 0.135E+03   0.180E+02 -.920E+01 -.259E+02   -.108E-02 -.291E-03 -.128E-03
   0.520E+02 -.797E+02 0.106E+03   -.527E+02 0.995E+02 -.133E+03   0.739E+00 -.198E+02 0.270E+02   -.573E-03 0.189E-03 0.217E-04
   0.496E+02 -.807E+02 0.994E+02   -.501E+02 0.101E+03 -.125E+03   0.475E+00 -.199E+02 0.260E+02   -.620E-03 0.217E-03 0.212E-04
   0.577E+02 -.810E+02 0.110E+03   -.600E+02 0.101E+03 -.138E+03   0.230E+01 -.202E+02 0.279E+02   -.806E-03 0.823E-03 -.675E-04
   -.455E+02 0.773E+02 -.975E+02   0.447E+02 -.967E+02 0.125E+03   0.863E+00 0.195E+02 -.271E+02   0.211E-03 0.321E-05 0.191E-03
   -.475E+02 0.749E+02 -.105E+03   0.475E+02 -.946E+02 0.133E+03   0.444E-01 0.197E+02 -.282E+02   0.207E-05 -.571E-05 0.238E-04
   -.532E+02 0.823E+02 -.109E+03   0.542E+02 -.102E+03 0.135E+03   -.102E+01 0.202E+02 -.259E+02   0.794E-03 -.795E-03 -.126E-03
   0.431E+02 0.849E+02 0.106E+03   -.599E+02 -.954E+02 -.133E+03   0.168E+02 0.105E+02 0.270E+02   0.122E-03 -.590E-03 0.222E-04
   0.451E+02 0.833E+02 0.994E+02   -.621E+02 -.937E+02 -.125E+03   0.170E+02 0.104E+02 0.260E+02   0.123E-03 -.645E-03 0.218E-04
   0.413E+02 0.905E+02 0.110E+03   -.577E+02 -.103E+03 -.138E+03   0.164E+02 0.121E+02 0.279E+02   -.309E-03 -.111E-02 -.687E-04
   -.442E+02 -.781E+02 -.975E+02   0.615E+02 0.870E+02 0.125E+03   -.173E+02 -.898E+01 -.271E+02   -.106E-03 0.182E-03 0.193E-03
   -.411E+02 -.786E+02 -.105E+03   0.582E+02 0.884E+02 0.133E+03   -.171E+02 -.981E+01 -.282E+02   0.466E-05 0.481E-05 0.263E-04
   -.447E+02 -.872E+02 -.109E+03   0.616E+02 0.982E+02 0.135E+03   -.170E+02 -.110E+02 -.259E+02   0.290E-03 0.109E-02 -.125E-03
   -.637E+02 -.277E+02 0.715E+01   0.893E+02 0.473E+02 -.733E+01   -.257E+02 -.197E+02 0.184E+00   -.100E-03 -.144E-03 -.180E-03
   -.631E+02 -.255E+02 0.305E+01   0.887E+02 0.449E+02 -.312E+01   -.256E+02 -.194E+02 0.720E-01   -.746E-04 -.133E-03 -.227E-03
   -.654E+02 -.207E+02 -.109E+02   0.915E+02 0.393E+02 0.102E+02   -.261E+02 -.186E+02 0.682E+00   -.755E-04 -.221E-03 0.442E-03
   0.637E+02 0.268E+02 0.296E+01   -.894E+02 -.463E+02 -.279E+01   0.257E+02 0.196E+02 -.165E+00   0.987E-04 0.116E-03 0.616E-04
   0.636E+02 0.260E+02 -.393E+01   -.895E+02 -.453E+02 0.450E+01   0.259E+02 0.194E+02 -.564E+00   0.155E-03 0.155E-04 0.476E-03
   0.634E+02 0.229E+02 0.178E+01   -.890E+02 -.419E+02 -.137E+01   0.256E+02 0.190E+02 -.407E+00   0.857E-04 0.298E-03 -.440E-03
   0.558E+02 -.413E+02 0.715E+01   -.857E+02 0.537E+02 -.734E+01   0.299E+02 -.124E+02 0.184E+00   0.173E-03 -.996E-05 -.181E-03
   0.536E+02 -.419E+02 0.305E+01   -.832E+02 0.543E+02 -.312E+01   0.296E+02 -.125E+02 0.720E-01   0.153E-03 0.215E-05 -.227E-03
   0.506E+02 -.463E+02 -.109E+02   -.798E+02 0.596E+02 0.102E+02   0.292E+02 -.133E+02 0.682E+00   0.230E-03 0.431E-04 0.442E-03
   -.550E+02 0.418E+02 0.296E+01   0.848E+02 -.542E+02 -.279E+01   -.298E+02 0.124E+02 -.165E+00   -.151E-03 0.290E-04 0.618E-04
   -.543E+02 0.421E+02 -.393E+01   0.840E+02 -.549E+02 0.450E+01   -.297E+02 0.128E+02 -.564E+00   -.924E-04 0.127E-03 0.478E-03
   -.515E+02 0.435E+02 0.178E+01   0.808E+02 -.561E+02 -.137E+01   -.293E+02 0.127E+02 -.407E+00   -.300E-03 -.733E-04 -.440E-03
   0.789E+01 0.690E+02 0.715E+01   -.368E+01 -.101E+03 -.734E+01   -.420E+01 0.321E+02 0.184E+00   -.785E-04 0.155E-03 -.180E-03
   0.948E+01 0.674E+02 0.305E+01   -.545E+01 -.993E+02 -.312E+01   -.404E+01 0.319E+02 0.720E-01   -.785E-04 0.130E-03 -.227E-03
   0.148E+02 0.670E+02 -.109E+02   -.117E+02 -.989E+02 0.102E+02   -.306E+01 0.319E+02 0.682E+00   -.152E-03 0.177E-03 0.443E-03
   -.866E+01 -.685E+02 0.296E+01   0.454E+01 0.101E+03 -.279E+01   0.412E+01 -.320E+02 -.165E+00   0.530E-04 -.144E-03 0.623E-04
   -.932E+01 -.681E+02 -.393E+01   0.550E+01 0.100E+03 0.450E+01   0.381E+01 -.321E+02 -.564E+00   -.652E-04 -.145E-03 0.477E-03
   -.119E+02 -.664E+02 0.178E+01   0.820E+01 0.981E+02 -.137E+01   0.366E+01 -.317E+02 -.407E+00   0.215E-03 -.223E-03 -.440E-03
   -.849E+02 0.110E+02 0.692E+01   0.113E+03 0.405E+01 -.751E+01   -.282E+02 -.150E+02 0.587E+00   0.259E-03 -.434E-03 -.268E-03
   -.851E+02 0.966E+01 0.271E+01   0.113E+03 0.533E+01 -.278E+01   -.283E+02 -.150E+02 0.709E-01   0.297E-03 -.469E-03 -.350E-03
   -.999E+02 0.241E+02 -.177E+02   0.130E+03 -.984E+01 0.192E+02   -.301E+02 -.143E+02 -.151E+01   0.273E-03 -.405E-03 0.853E-03
   0.853E+02 -.103E+02 0.641E+01   -.114E+03 -.476E+01 -.705E+01   0.283E+02 0.150E+02 0.634E+00   -.324E-03 0.481E-03 -.739E-04
   0.873E+02 -.137E+02 0.177E+01   -.116E+03 -.101E+01 -.264E+01   0.287E+02 0.147E+02 0.865E+00   -.207E-03 0.357E-03 0.528E-04
   0.881E+02 -.104E+02 0.102E+02   -.117E+03 -.425E+01 -.122E+02   0.286E+02 0.146E+02 0.203E+01   -.336E-03 0.570E-03 -.948E-03
   0.330E+02 -.790E+02 0.692E+01   -.601E+02 0.960E+02 -.751E+01   0.271E+02 -.169E+02 0.587E+00   0.246E-03 0.441E-03 -.269E-03
   0.342E+02 -.785E+02 0.271E+01   -.613E+02 0.955E+02 -.278E+01   0.271E+02 -.170E+02 0.709E-01   0.257E-03 0.490E-03 -.350E-03
   0.290E+02 -.986E+02 -.177E+02   -.564E+02 0.117E+03 0.192E+02   0.274E+02 -.189E+02 -.151E+01   0.213E-03 0.439E-03 0.854E-03
   -.338E+02 0.790E+02 0.641E+01   0.609E+02 -.960E+02 -.705E+01   -.272E+02 0.170E+02 0.634E+00   -.252E-03 -.523E-03 -.744E-04
   -.318E+02 0.824E+02 0.177E+01   0.589E+02 -.999E+02 -.264E+01   -.271E+02 0.175E+02 0.865E+00   -.205E-03 -.356E-03 0.529E-04
   -.351E+02 0.815E+02 0.102E+02   0.621E+02 -.990E+02 -.122E+02   -.270E+02 0.175E+02 0.203E+01   -.326E-03 -.575E-03 -.948E-03
   0.519E+02 0.681E+02 0.692E+01   -.531E+02 -.100E+03 -.751E+01   0.112E+01 0.319E+02 0.587E+00   -.505E-03 -.637E-05 -.268E-03
   0.509E+02 0.689E+02 0.271E+01   -.521E+02 -.101E+03 -.278E+01   0.116E+01 0.320E+02 0.709E-01   -.554E-03 -.227E-04 -.349E-03
   0.708E+02 0.744E+02 -.177E+02   -.735E+02 -.108E+03 0.192E+02   0.265E+01 0.332E+02 -.151E+01   -.488E-03 -.355E-04 0.854E-03
   -.516E+02 -.688E+02 0.641E+01   0.527E+02 0.101E+03 -.705E+01   -.112E+01 -.320E+02 0.634E+00   0.580E-03 0.418E-04 -.745E-04
   -.555E+02 -.687E+02 0.177E+01   0.571E+02 0.101E+03 -.264E+01   -.160E+01 -.322E+02 0.865E+00   0.411E-03 0.608E-07 0.559E-04
   -.531E+02 -.711E+02 0.102E+02   0.547E+02 0.103E+03 -.122E+02   -.164E+01 -.321E+02 0.203E+01   0.659E-03 0.438E-05 -.948E-03
   -.562E-03 -.195E-03 0.280E+02   0.572E-03 0.226E-03 -.608E+02   -.908E-05 -.325E-04 0.327E+02   -.135E-06 -.215E-07 -.335E-03
   -.143E-03 -.679E-03 0.365E+02   0.125E-03 0.697E-03 -.691E+02   0.184E-04 -.176E-04 0.326E+02   -.994E-06 -.184E-06 -.676E-03
   -.157E-03 -.227E-03 -.315E+02   0.171E-03 0.241E-03 0.316E+02   -.482E-05 -.104E-04 -.169E+00   0.167E-06 -.373E-06 -.561E-03
   0.231E-03 0.526E-03 0.342E+02   -.231E-03 -.509E-03 -.670E+02   -.104E-05 -.162E-04 0.328E+02   0.175E-06 -.278E-06 0.433E-04
   0.150E-03 0.444E-03 0.543E+02   -.125E-03 -.417E-03 -.803E+02   -.290E-04 -.333E-04 0.260E+02   0.130E-05 -.115E-06 0.139E-02
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   0.996E+01 0.117E+03 0.117E+02   -.840E+01 -.116E+03 -.115E+02   -.156E+01 -.133E+01 -.180E+00   0.558E-03 -.973E-03 0.814E-04
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   -.229E-03 -.137E-02 -.357E+02   0.238E-03 0.136E-02 0.368E+02   -.103E-04 0.163E-04 -.103E+01   0.195E-06 0.101E-07 -.341E-04
   -.713E-04 -.201E-02 -.770E+02   0.715E-04 0.196E-02 0.761E+02   0.458E-05 0.492E-04 0.915E+00   -.569E-08 -.157E-05 -.217E-03
   0.203E-02 0.106E-02 0.546E+02   -.199E-02 -.104E-02 -.551E+02   -.375E-04 -.244E-04 0.424E+00   0.653E-08 -.113E-05 0.345E-05
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   0.164E-04 0.147E-03 -.552E+02   -.133E-04 -.156E-03 0.618E+02   -.241E-05 0.114E-04 -.659E+01   0.250E-06 -.147E-08 0.201E-03
   0.145E-03 0.145E-03 -.714E+02   -.171E-03 -.152E-03 0.794E+02   0.276E-04 0.820E-05 -.791E+01   0.150E-06 0.383E-07 -.143E-03
   0.406E-05 -.154E-05 -.748E+02   -.113E-04 0.843E-05 0.827E+02   0.782E-05 -.429E-05 -.788E+01   -.493E-07 -.493E-07 0.776E-05
   -.826E-05 -.813E-04 -.749E+02   0.125E-04 0.805E-04 0.827E+02   -.326E-05 0.203E-05 -.783E+01   -.546E-07 -.940E-07 -.238E-04
 -----------------------------------------------------------------------------------------------
   0.168E-03 0.476E-03 -.117E+03   0.357E-12 0.246E-12 0.341E-12   -.218E-03 -.581E-03 0.117E+03   0.901E-06 0.601E-05 0.113E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83570      0.67563      0.42983         0.002552     -0.002952      0.002177
      2.85322      0.69537      7.32788         0.001356     -0.002025      0.000737
      3.00708      0.73353     14.20372         0.007650      0.002102     -0.004297
      1.88190      7.55422      6.38319        -0.007707     -0.001129     -0.000075
      1.85430      7.54952     13.28639        -0.007731     -0.001323      0.002503
      1.82095      7.51899     20.23238        -0.012262     -0.003138      0.005719
      7.54919      2.11796      0.42983         0.001285      0.003672      0.002163
      7.52334      2.12327      7.32788         0.001080      0.002202      0.000753
      7.41335      2.23745     14.20371        -0.005639      0.005570     -0.004299
     -2.70702      6.12508      6.38319         0.004825     -0.006118     -0.000076
     -2.68915      6.10352     13.28639         0.005023     -0.006045      0.002507
     -2.64603      6.08991     20.23239         0.008831     -0.009057      0.005717
      3.94334      5.47881      0.42982        -0.003827     -0.000738      0.002176
      3.95168      5.45377      7.32788        -0.002441     -0.000173      0.000749
      3.90779      5.30143     14.20371        -0.002002     -0.007668     -0.004296
      0.82512      2.86552      6.38319         0.002884      0.007243     -0.000069
      0.83485      2.89178     13.28639         0.002729      0.007365      0.002499
      0.82508      2.93593     20.23238         0.003420      0.012179      0.005721
      1.93898      7.59292      3.88114        -0.000736      0.002381      0.002730
      1.92780      7.58951     10.78239         0.001312      0.003723      0.004550
      2.00195      7.62860     17.73821         0.004404      0.004346      0.008669
      2.89574      0.72064      2.93286         0.003478      0.000963     -0.000885
      2.87214      0.70307      9.83154         0.004941      0.001791     -0.001024
      2.87454      0.66487     16.71387        -0.006805     -0.003458     -0.006292
     -2.76908      6.15516      3.88114        -0.001703     -0.001827      0.002733
     -2.76054      6.14719     10.78239        -0.003878     -0.000728      0.004555
     -2.83146      6.19185     17.73822        -0.005979      0.001637      0.008670
      7.48020      2.14745      2.93286        -0.002576      0.002502     -0.000831
      7.50721      2.13581      9.83154        -0.004014      0.003389     -0.001021
      7.53909      2.15699     16.71387         0.006394     -0.004174     -0.006281
      0.83010      2.79673      3.88115         0.002432     -0.000550      0.002733
      0.83272      2.80813     10.78238         0.002561     -0.003003      0.004547
      0.82951      2.72437     17.73821         0.001578     -0.005977      0.008678
      3.95230      5.40432      2.93286        -0.000912     -0.003499     -0.000883
      3.94888      5.43353      9.83154        -0.000928     -0.005181     -0.001026
      3.91460      5.45056     16.71387         0.000434      0.007582     -0.006299
     -0.85258      4.03415      1.68200         0.000285      0.003055      0.000616
     -0.84829      4.02891      8.56861         0.000432      0.001539      0.000497
     -0.87484      4.07112     15.47148         0.000046      0.000081      0.000666
      5.62724      4.23938      5.13059        -0.000251     -0.003050      0.000560
      5.63273      4.23364     12.02544         0.001028     -0.004452      0.000669
      5.61339      4.25218     18.97838        -0.002122     -0.001129      0.000390
      1.70868      5.51696      1.68200        -0.002659     -0.001291      0.000607
      1.71109      5.52331      8.56861        -0.001550     -0.000398      0.000497
      1.68780      5.47922     15.47148        -0.000106     -0.000003      0.000665
      3.06713      2.75365      5.13059         0.002766      0.001306      0.000558
      3.06935      2.76127     12.02544         0.003346      0.003117      0.000670
      3.06296      2.73524     18.97838         0.002025     -0.001226      0.000396
     -0.85609      6.99369      1.68200         0.002434     -0.001657      0.000617
     -0.86279      6.99260      8.56861         0.001106     -0.001132      0.000500
     -0.81295      6.99448     15.47148         0.000043     -0.000082      0.000671
      5.63386      1.27938      5.13059        -0.002503      0.001739      0.000567
      5.62614      1.27750     12.02544        -0.004359      0.001344      0.000665
      5.65187      1.28498     18.97838         0.000087      0.002396      0.000390
      5.01978      1.03593      1.64486         0.003757      0.000635     -0.002528
      5.01814      1.03285      8.56439         0.003614      0.000041     -0.004358
      5.08462      1.03382     15.56306         0.002103     -0.001114      0.007074
     -0.24443      7.23840      5.09116        -0.004761      0.000156     -0.004871
     -0.26039      7.23737     11.97312        -0.003389     -0.000425     -0.005388
     -0.24586      7.25200     18.85728        -0.003185      0.001893     -0.008692
      6.14513      3.82929      1.64487        -0.002454      0.002925     -0.002535
      6.14861      3.82941      8.56439        -0.001845      0.003112     -0.004358
      6.11454      3.88651     15.56306        -0.000076      0.002372      0.007066
     -1.37035      4.44153      5.09116         0.002245     -0.004196     -0.004877
     -1.36148      4.42822     11.97311         0.002070     -0.002726     -0.005393
     -1.38142      4.43348     18.85727        -0.000051     -0.003707     -0.008689
      3.16334      3.40719      1.64486        -0.001325     -0.003579     -0.002533
      3.16148      3.41015      8.56438        -0.001767     -0.003158     -0.004359
      3.12907      3.35209     15.56307        -0.002008     -0.001250      0.007067
      1.61478      4.86489      5.09116         0.002511      0.004047     -0.004877
      1.62187      4.87923     11.97311         0.001315      0.003149     -0.005382
      1.62728      4.85933     18.85727         0.003246      0.001843     -0.008694
      4.77608      8.27241      1.90220         0.000001     -0.000001     -0.002723
      0.00000      0.00000      8.79649        -0.000000      0.000001     -0.004392
      9.55215      0.00000     15.15049         0.000010      0.000004     -0.020006
     -0.00000      0.00000      5.36207        -0.000000      0.000002     -0.004040
     -0.00000      0.00001     12.32014        -0.000002     -0.000005      0.006742
      0.00000      0.00000     19.33282        -0.000000     -0.000003      0.004743
      1.19697      2.08026      1.64095         0.000557      0.001519      0.001117
      1.19921      2.07551      8.59312         0.000241      0.001725     -0.000729
      1.12674      1.89222     15.45055        -0.000757      0.005459     -0.001628
      3.57897      6.19656      5.11911        -0.000364     -0.000899     -0.001048
      3.59144      6.23341     12.07754         0.001407      0.000476     -0.001039
      3.59931      6.22782     18.89663         0.001543     -0.001728     -0.001067
      2.37604      8.26888      1.64095        -0.001592     -0.000271      0.001119
      7.15511      0.00079      8.59312        -0.001611     -0.000650     -0.000730
      7.35008      0.02968     15.45055        -0.004371     -0.003368     -0.001630
      2.39629      0.00120      5.11910         0.000956      0.000132     -0.001047
     -2.41793      8.26599     12.07754        -0.001122      0.000976     -0.001033
      2.35905      0.00318     18.89663         0.000721      0.002201     -0.001069
     -3.57301      6.19568      1.64095         0.001040     -0.001248      0.001122
      5.97392      6.19611      8.59312         0.001373     -0.001068     -0.000729
      5.85141      6.35052     15.45055         0.005101     -0.002060     -0.001628
      8.35297      2.07464      5.11911        -0.000594      0.000766     -0.001047
     -1.17351      2.04543     12.07754        -0.000295     -0.001443     -0.001038
      8.36987      2.04141     18.89663        -0.002261     -0.000475     -0.001070
     -0.00000      5.51494      6.85886        -0.000000      0.000002     -0.001276
      0.00000      5.51494     13.75887        -0.000002      0.000001     -0.004036
      0.00000      5.51493     20.63021        -0.000003      0.000009      0.000235
      4.77608      2.75747      6.85135         0.000003      0.000005      0.000546
      4.77608      2.75748     13.78911        -0.000024     -0.000092      0.000490
      4.77608      2.75747     20.64430         0.000006      0.000002      0.002840
      4.77608      2.75747      3.39490         0.000001     -0.000001     -0.000266
      4.77608      2.75747     10.34656        -0.000000      0.000007     -0.001710
      4.77608      2.75747     17.22518         0.000005      0.000000      0.002012
      0.00000      5.51494      3.36459        -0.000002     -0.000004      0.001407
      0.00000      5.51494     10.29788        -0.000004      0.000001     -0.000827
      0.00000      5.51494     17.14085        -0.000004      0.000000      0.000267
      3.66821      0.25004      1.66876         0.004895     -0.001913      0.000753
      3.66480      0.25038      8.58031         0.004048     -0.001344      0.002370
      3.73852      0.25324     15.48791         0.002904     -0.000130     -0.000013
      1.10760      8.02222      5.12226        -0.005860      0.001618      0.001774
      1.09064      8.02009     12.02395        -0.005774      0.000683      0.001030
      1.11067      8.02395     18.94179        -0.005401      0.001302     -0.000140
      7.50152      3.05173      1.66877        -0.000851      0.005180      0.000712
      7.50292      3.04861      8.58031        -0.000875      0.004163      0.002356
      7.46358      3.11103     15.48791        -0.001328      0.002599     -0.000011
     -2.72517      5.22051      5.12226         0.001537     -0.005883      0.001774
     -2.71484      5.20689     12.02395         0.002299     -0.005345      0.001036
     -2.72821      5.22230     18.94179         0.001575     -0.005323     -0.000138
      3.15852      4.97064      1.66876        -0.004110     -0.003281      0.000760
      3.16052      4.97342      8.58031        -0.003159     -0.002833      0.002359
      3.12613      4.90814     15.48791        -0.001568     -0.002447     -0.000007
      1.61757      3.30209      5.12226         0.004330      0.004280      0.001776
      1.62420      3.31784     12.02395         0.003483      0.004660      0.001044
      1.61753      3.29856     18.94179         0.003818      0.003973     -0.000145
      4.77608      8.27241      6.34078        -0.000000     -0.000000      0.003577
     -0.00000      0.00000     13.34092         0.000001      0.000003      0.008311
      9.55216      0.00000     20.30977         0.000002      0.000002      0.009766
      4.77608      8.27241      2.88016         0.000001      0.000003      0.000418
     -4.77608      8.27241      9.77665         0.000001      0.000002     -0.003706
 -----------------------------------------------------------------------------------
    total drift:                               -0.000049     -0.000100     -0.018314


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.00334154 eV

  energy  without entropy=     -926.00334154  energy(sigma->0) =     -926.00334154
 
 d Force = 0.4312518E-03[ 0.382E-03, 0.480E-03]  d Energy = 0.4336556E-03-0.240E-05
 d Force = 0.3160270E+00[ 0.315E+00, 0.317E+00]  d Ewald  = 0.3160277E+00-0.703E-06


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


    POTLOK:  cpu time    0.04: real time    0.05


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


 stress matrix after NEB project (eV)
    -38.68067     -0.00111     -0.00003
     -0.00111    -38.68239      0.00000
     -0.00003      0.00000    -42.01556
  FORCES: max atom, RMS     0.020006    0.005923
  FORCE total and by dimension    0.067791    0.020006
  Stress total and by dimension   68.977014   42.015558
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.887E-04   g(Stress)= 0.000E+00

 retain information from N=  5 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  13.0816
 eigenvalue spectrum of G is 29.9618 29.9618  2.5183  1.9274  1.0389


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


    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   :      61180.73 KBytes
  max/ min on nodes  :       5729.30       4777.61

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   12.07: real time   12.13


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


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

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.4615089E-04  (-0.2402439E-01)
 number of electron     864.0000120 magnetization 
 augmentation part      122.8039121 magnetization 

 Broyden mixing:
  rms(total) = 0.79546E-02    rms(broyden)= 0.78891E-02
  rms(prec ) = 0.81494E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.88997291
  -Hartree energ DENC   =    -17288.59574728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54963013
  PAW double counting   =    101819.84867848  -101815.19866339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.94659883
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00329573 eV

  energy without entropy =     -926.00329573  energy(sigma->0) =     -926.00329573


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.69: real time    0.74
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.29

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5122845E-03  (-0.5717008E-03)
 number of electron     864.0000120 magnetization 
 augmentation part      122.8039142 magnetization 

 Broyden mixing:
  rms(total) = 0.40134E-02    rms(broyden)= 0.39971E-02
  rms(prec ) = 0.42509E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8371
  0.8371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.88997291
  -Hartree energ DENC   =    -17288.59327263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54959406
  PAW double counting   =    101820.20182890  -101815.55163567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.94972783
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00380801 eV

  energy without entropy =     -926.00380801  energy(sigma->0) =     -926.00380801


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.90: real time    0.91
    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    1.44: real time    1.45

 eigenvalue-minimisations  :  5158
 total energy-change (2. order) : 0.4393923E-04  (-0.1939502E-04)
 number of electron     864.0000120 magnetization 
 augmentation part      122.8040009 magnetization 

 Broyden mixing:
  rms(total) = 0.27943E-02    rms(broyden)= 0.27927E-02
  rms(prec ) = 0.29833E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6948
  1.0310  2.3587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.88997291
  -Hartree energ DENC   =    -17288.58799100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54894712
  PAW double counting   =    101820.00034631  -101815.35113955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.95333211
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00376407 eV

  energy without entropy =     -926.00376407  energy(sigma->0) =     -926.00376407


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




----------------------------------------- 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    0.79: 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  :  4241
 total energy-change (2. order) : 0.9700088E-05  (-0.2162354E-04)
 number of electron     864.0000120 magnetization 
 augmentation part      122.8042652 magnetization 

 Broyden mixing:
  rms(total) = 0.15109E-02    rms(broyden)= 0.15097E-02
  rms(prec ) = 0.16091E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2468
  2.2293  0.9650  0.5461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.88997291
  -Hartree energ DENC   =    -17288.59036661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54786859
  PAW double counting   =    101819.47995368  -101814.83381185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.94680334
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00375437 eV

  energy without entropy =     -926.00375437  energy(sigma->0) =     -926.00375437


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




----------------------------------------- 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    0.92: real time    0.93
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.47

 eigenvalue-minimisations  :  5117
 total energy-change (2. order) : 0.6760456E-05  (-0.9750929E-06)
 number of electron     864.0000120 magnetization 
 augmentation part      122.8042569 magnetization 

 Broyden mixing:
  rms(total) = 0.95242E-03    rms(broyden)= 0.95238E-03
  rms(prec ) = 0.10138E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3700
  2.1904  1.1644  1.1644  0.9607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.88997291
  -Hartree energ DENC   =    -17288.59381295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54816448
  PAW double counting   =    101819.57606556  -101814.92982491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.94374496
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00374761 eV

  energy without entropy =     -926.00374761  energy(sigma->0) =     -926.00374761


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.78: real time    0.79
    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    1.32: real time    1.33

 eigenvalue-minimisations  :  4130
 total energy-change (2. order) : 0.7587805E-06  (-0.2565367E-05)
 number of electron     864.0000120 magnetization 
 augmentation part      122.8041181 magnetization 

 Broyden mixing:
  rms(total) = 0.34536E-03    rms(broyden)= 0.34440E-03
  rms(prec ) = 0.37203E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2974
  2.3059  1.0438  1.0438  1.0467  1.0467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.88997291
  -Hartree energ DENC   =    -17288.60032313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54868216
  PAW double counting   =    101819.75052335  -101815.10423082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.93780357
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00374685 eV

  energy without entropy =     -926.00374685  energy(sigma->0) =     -926.00374685


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.58: real time    0.57
    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  :  2586
 total energy-change (2. order) : 0.5523325E-06  (-0.1557666E-06)
 number of electron     864.0000120 magnetization 
 augmentation part      122.8041181 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.88997291
  -Hartree energ DENC   =    -17288.59897576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54843489
  PAW double counting   =    101819.71418345  -101815.06801841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.93877563
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00374630 eV

  energy without entropy =     -926.00374630  energy(sigma->0) =     -926.00374630


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




 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 -71.6676       2 -71.6751       3 -71.2496       4 -71.7192       5 -71.3197
       6 -71.5235       7 -71.6676       8 -71.6751       9 -71.2496      10 -71.7192
      11 -71.3197      12 -71.5235      13 -71.6676      14 -71.6751      15 -71.2495
      16 -71.7192      17 -71.3197      18 -71.5235      19 -71.7555      20 -71.4448
      21 -71.4311      22 -71.6921      23 -71.5624      24 -71.2765      25 -71.7555
      26 -71.4448      27 -71.4311      28 -71.6921      29 -71.5624      30 -71.2765
      31 -71.7555      32 -71.4448      33 -71.4311      34 -71.6921      35 -71.5624
      36 -71.2765      37 -71.9066      38 -71.8671      39 -71.4676      40 -71.9705
      41 -71.6035      42 -71.7499      43 -71.9066      44 -71.8671      45 -71.4675
      46 -71.9705      47 -71.6035      48 -71.7499      49 -71.9066      50 -71.8671
      51 -71.4676      52 -71.9705      53 -71.6035      54 -71.7499      55 -71.9088
      56 -71.8528      57 -71.3747      58 -71.9613      59 -71.5872      60 -71.7124
      61 -71.9088      62 -71.8528      63 -71.3747      64 -71.9613      65 -71.5872
      66 -71.7124      67 -71.9088      68 -71.8528      69 -71.3747      70 -71.9613
      71 -71.5872      72 -71.7124      73 -71.4339      74 -71.3300      75 -68.7249
      76 -71.4566      77 -70.4640      78 -71.1293      79 -44.8452      80 -44.7597
      81 -43.9549      82 -44.8842      83 -44.4832      84 -44.6586      85 -44.8452
      86 -44.7597      87 -43.9549      88 -44.8842      89 -44.4832      90 -44.6586
      91 -44.8452      92 -44.7597      93 -43.9549      94 -44.8842      95 -44.4832
      96 -44.6586      97 -45.1268      98 -44.6863      99 -45.0907     100 -45.0721
     101 -44.6919     102 -44.9554     103 -45.1477     104 -44.9194     105 -44.7215
     106 -45.0679     107 -44.8315     108 -44.7167     109 -86.7501     110 -86.6964
     111 -86.2996     112 -86.8079     113 -86.4449     114 -86.5632     115 -86.7501
     116 -86.6964     117 -86.2996     118 -86.8079     119 -86.4449     120 -86.5632
     121 -86.7501     122 -86.6964     123 -86.2996     124 -86.8079     125 -86.4449
     126 -86.5632     127 -36.1679     128 -34.0841     129 -35.8376     130 -36.1700
     131 -36.0111
 
 
 
 E-fermi :   3.3620     XC(G=0): -10.0095     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2625      2.00000
      2     -36.2422      2.00000
      3     -36.2003      2.00000
      4     -36.1910      2.00000
      5     -36.1858      2.00000
      6     -36.0794      2.00000
      7     -36.0361      2.00000
      8     -36.0119      2.00000
      9     -36.0092      2.00000
     10     -36.0092      2.00000
     11     -35.9719      2.00000
     12     -35.9694      2.00000
     13     -35.9694      2.00000
     14     -35.9561      2.00000
     15     -35.8885      2.00000
     16     -35.8859      2.00000
     17     -35.8859      2.00000
     18     -35.8448      2.00000
     19     -35.8445      2.00000
     20     -35.8019      2.00000
     21     -35.8005      2.00000
     22     -35.7826      2.00000
     23     -35.7796      2.00000
     24     -35.7796      2.00000
     25     -35.6096      2.00000
     26     -35.6063      2.00000
     27     -35.6063      2.00000
     28     -35.0973      2.00000
     29     -35.0896      2.00000
     30     -35.0896      2.00000
     31     -18.5278      2.00000
     32     -18.4812      2.00000
     33     -18.4812      2.00000
     34     -18.4456      2.00000
     35     -18.3893      2.00000
     36     -18.3893      2.00000
     37     -18.3821      2.00000
     38     -18.3127      2.00000
     39     -18.3127      2.00000
     40     -18.2495      2.00000
     41     -18.1940      2.00000
     42     -18.1940      2.00000
     43     -18.1638      2.00000
     44     -18.0949      2.00000
     45     -18.0949      2.00000
     46     -18.0160      2.00000
     47     -17.9193      2.00000
     48     -17.9193      2.00000
     49     -17.7218      2.00000
     50     -17.5527      2.00000
     51     -17.4933      2.00000
     52     -17.4518      2.00000
     53     -17.4518      2.00000
     54     -17.4385      2.00000
     55     -17.4270      2.00000
     56     -17.3939      2.00000
     57     -17.3939      2.00000
     58     -17.3550      2.00000
     59     -17.3437      2.00000
     60     -17.3437      2.00000
     61     -17.3050      2.00000
     62     -17.3037      2.00000
     63     -17.3037      2.00000
     64     -17.2822      2.00000
     65     -17.2666      2.00000
     66     -17.2666      2.00000
     67     -17.2429      2.00000
     68     -17.2338      2.00000
     69     -17.2298      2.00000
     70     -17.2298      2.00000
     71     -17.2013      2.00000
     72     -17.2013      2.00000
     73     -17.1922      2.00000
     74     -17.1504      2.00000
     75     -17.1504      2.00000
     76     -17.1475      2.00000
     77     -17.1380      2.00000
     78     -17.1371      2.00000
     79     -17.1371      2.00000
     80     -17.1094      2.00000
     81     -17.1094      2.00000
     82     -17.1034      2.00000
     83     -17.0951      2.00000
     84     -17.0951      2.00000
     85     -17.0821      2.00000
     86     -17.0749      2.00000
     87     -17.0748      2.00000
     88     -17.0539      2.00000
     89     -17.0539      2.00000
     90     -17.0489      2.00000
     91     -17.0219      2.00000
     92     -17.0219      2.00000
     93     -16.9978      2.00000
     94     -16.9978      2.00000
     95     -16.9960      2.00000
     96     -16.9693      2.00000
     97     -16.9688      2.00000
     98     -16.9688      2.00000
     99     -16.9545      2.00000
    100     -16.9545      2.00000
    101     -16.9445      2.00000
    102     -16.9307      2.00000
    103     -16.9307      2.00000
    104     -16.9197      2.00000
    105     -16.8833      2.00000
    106     -16.8833      2.00000
    107     -16.8708      2.00000
    108     -16.8708      2.00000
    109     -16.8665      2.00000
    110     -16.8518      2.00000
    111     -16.8412      2.00000
    112     -16.8412      2.00000
    113     -16.8196      2.00000
    114     -16.8122      2.00000
    115     -16.8122      2.00000
    116     -16.8112      2.00000
    117     -16.7924      2.00000
    118     -16.7924      2.00000
    119     -16.7459      2.00000
    120     -16.7340      2.00000
    121     -16.7340      2.00000
    122     -16.7109      2.00000
    123     -16.7109      2.00000
    124     -16.6465      2.00000
    125     -16.6408      2.00000
    126     -16.6408      2.00000
    127     -16.6100      2.00000
    128     -16.5401      2.00000
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    346       0.1483      2.00000
    347       0.1600      2.00000
    348       0.1676      2.00000
    349       0.2017      2.00000
    350       0.2147      2.00000
    351       0.2408      2.00000
    352       0.2853      2.00000
    353       0.3167      2.00000
    354       0.3262      2.00000
    355       0.3515      2.00000
    356       0.3875      2.00000
    357       0.4026      2.00000
    358       0.4321      2.00000
    359       0.4489      2.00000
    360       0.4790      2.00000
    361       0.5584      2.00000
    362       0.5795      2.00000
    363       0.6383      2.00000
    364       0.6560      2.00000
    365       0.6703      2.00000
    366       0.6838      2.00000
    367       0.7080      2.00000
    368       0.7828      2.00000
    369       0.8067      2.00000
    370       0.8390      2.00000
    371       0.8882      2.00000
    372       0.9291      2.00000
    373       0.9549      2.00000
    374       0.9586      2.00000
    375       0.9930      2.00000
    376       0.9983      2.00000
    377       1.0253      2.00000
    378       1.0374      2.00000
    379       1.0493      2.00000
    380       1.0836      2.00000
    381       1.0951      2.00000
    382       1.1255      2.00000
    383       1.1323      2.00000
    384       1.1475      2.00000
    385       1.1625      2.00000
    386       1.1798      2.00000
    387       1.1810      2.00000
    388       1.1968      2.00000
    389       1.2314      2.00000
    390       1.2474      2.00000
    391       1.2540      2.00000
    392       1.2721      2.00000
    393       1.2857      2.00000
    394       1.3003      2.00000
    395       1.3086      2.00000
    396       1.3318      2.00000
    397       1.3438      2.00000
    398       1.3496      2.00000
    399       1.3675      2.00000
    400       1.3790      2.00000
    401       1.3816      2.00000
    402       1.3973      2.00000
    403       1.4076      2.00000
    404       1.4237      2.00000
    405       1.4445      2.00000
    406       1.4593      2.00000
    407       1.4682      2.00000
    408       1.4762      2.00000
    409       1.4885      2.00000
    410       1.5055      2.00000
    411       1.5275      2.00000
    412       1.5430      2.00000
    413       1.5697      2.00000
    414       1.5883      2.00000
    415       1.6080      2.00000
    416       1.6245      2.00000
    417       1.6312      2.00000
    418       1.6431      2.00000
    419       1.6626      2.00000
    420       1.6733      2.00000
    421       1.6898      2.00000
    422       1.7189      2.00000
    423       1.7475      2.00000
    424       1.7543      2.00000
    425       1.8529      2.00000
    426       1.8703      2.00000
    427       1.8877      2.00000
    428       1.9190      2.00000
    429       1.9933      2.00000
    430       2.9214      2.00000
    431       2.9755      2.00000
    432       3.1083      2.00000
    433       7.5286      0.00000
    434       8.0158      0.00000
    435       8.0497      0.00000
    436       8.0856      0.00000
    437       8.2905      0.00000
    438       8.3174      0.00000
    439       8.3324      0.00000
    440       8.3601      0.00000
    441       8.3922      0.00000
    442       8.4460      0.00000
    443       8.4914      0.00000
    444       8.5003      0.00000
    445       8.5426      0.00000
    446       8.5606      0.00000
    447       8.6075      0.00000
    448       8.6279      0.00000
    449       8.6703      0.00000
    450       8.6903      0.00000
    451       8.7270      0.00000
    452       8.7610      0.00000
    453       8.7674      0.00000
    454       8.7801      0.00000
    455       8.7988      0.00000
    456       8.8066      0.00000
    457       8.8414      0.00000
    458       8.8473      0.00000
    459       8.8730      0.00000
    460       8.8767      0.00000
    461       8.9127      0.00000
    462       8.9460      0.00000
    463       8.9592      0.00000
    464       8.9797      0.00000
    465       9.0108      0.00000
    466       9.0173      0.00000
    467       9.0442      0.00000
    468       9.0717      0.00000
    469       9.0816      0.00000
    470       9.1010      0.00000
    471       9.1199      0.00000
    472       9.1265      0.00000
    473       9.1484      0.00000
    474       9.1683      0.00000
    475       9.1808      0.00000
    476       9.1893      0.00000
    477       9.2130      0.00000
    478       9.2264      0.00000
    479       9.2343      0.00000
    480       9.2431      0.00000
    481       9.2531      0.00000
    482       9.2595      0.00000
    483       9.2813      0.00000
    484       9.2882      0.00000
    485       9.2940      0.00000
    486       9.3095      0.00000
    487       9.3170      0.00000
    488       9.3390      0.00000
    489       9.3490      0.00000
    490       9.3520      0.00000
    491       9.3791      0.00000
    492       9.3967      0.00000
    493       9.4001      0.00000
    494       9.4200      0.00000
    495       9.4338      0.00000
    496       9.4596      0.00000
    497       9.4777      0.00000
    498       9.4844      0.00000
    499       9.5011      0.00000
    500       9.5127      0.00000
    501       9.5369      0.00000
    502       9.5491      0.00000
    503       9.5598      0.00000
    504       9.5700      0.00000
    505       9.5911      0.00000
    506       9.6180      0.00000
    507       9.6286      0.00000
    508       9.6540      0.00000
    509       9.6598      0.00000
    510       9.6721      0.00000
    511       9.6945      0.00000
    512       9.7134      0.00000
    513       9.7300      0.00000
    514       9.7470      0.00000
    515       9.7537      0.00000
    516       9.7762      0.00000
    517       9.7826      0.00000
    518       9.7977      0.00000
    519       9.8196      0.00000
    520       9.8245      0.00000
    521       9.8440      0.00000
    522       9.8535      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
 12.401 -15.106   0.022  -0.068  -0.043  -0.028   0.085   0.054
-15.106  18.423  -0.028   0.086   0.055   0.036  -0.109  -0.069
  0.022  -0.028  -8.600   0.026   0.020  10.355  -0.035  -0.027
 -0.068   0.086   0.026  -8.678  -0.053  -0.035  10.458   0.071
 -0.043   0.055   0.020  -0.053  -8.631  -0.027   0.071  10.396
 -0.028   0.036  10.355  -0.035  -0.027 -12.320   0.047   0.036
  0.085  -0.109  -0.035  10.458   0.071   0.047 -12.459  -0.095
  0.054  -0.069  -0.027   0.071  10.396   0.036  -0.095 -12.375
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.083   0.257   0.166  -0.036   0.112   0.073
  0.520   0.138  -0.078   0.239   0.154  -0.020   0.062   0.040
 -0.083  -0.078   2.209  -0.038  -0.043   0.262  -0.036  -0.031
  0.257   0.239  -0.038   2.376   0.112  -0.036   0.378   0.080
  0.166   0.154  -0.043   0.112   2.261  -0.030   0.080   0.306
 -0.036  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.112   0.062  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.306  -0.009   0.024   0.048


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


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

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3154.02173  3154.02173  3154.02173
  Ewald  -16778.02356-16778.01127-15967.32278    -0.00884     0.00207     0.00119
  Hartree  5649.38688  5649.39515  5989.82778    -0.00510     0.00111    -0.00001
  E(xc)   -4052.80995 -4052.81006 -4048.66238    -0.00013    -0.00000    -0.00000
  Local   -2123.04308 -2123.06690 -3200.79090     0.01100    -0.00314    -0.00112
  n-local -2180.77669 -2180.77630 -2192.06659     0.00224     0.00007     0.00008
  augment  1163.42477  1163.42700  1162.79751     0.00002    -0.00001    -0.00002
  Kinetic 15129.10748 15129.10663 15060.18164    -0.00034    -0.00008    -0.00016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.71242   -38.71401   -42.01399    -0.00116     0.00002    -0.00003
  in kB     -37.85583   -37.85739   -41.08435    -0.00114     0.00002    -0.00003
  external pressure =      -38.93 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.922E+02 0.765E+01 0.111E+03   -.110E+03 0.139E+01 -.139E+03   0.176E+02 -.904E+01 0.276E+02   -.424E-03 -.400E-03 -.695E-03
   0.934E+02 0.304E+01 0.104E+03   -.110E+03 0.664E+01 -.131E+03   0.169E+02 -.968E+01 0.266E+02   -.418E-03 -.304E-03 -.307E-04
   0.731E+02 -.298E+01 0.908E+02   -.885E+02 0.137E+02 -.118E+03   0.154E+02 -.107E+02 0.274E+02   0.159E-04 -.964E-04 0.521E-03
   -.893E+02 -.228E+01 -.100E+03   0.106E+03 -.807E+01 0.128E+03   -.165E+02 0.104E+02 -.276E+02   -.224E-04 0.870E-04 0.458E-03
   -.727E+02 -.103E+01 -.117E+03   0.888E+02 -.920E+01 0.145E+03   -.161E+02 0.102E+02 -.286E+02   -.646E-04 0.174E-03 0.107E-02
   -.833E+02 0.506E+01 -.949E+02   0.983E+02 -.164E+02 0.122E+03   -.150E+02 0.113E+02 -.271E+02   -.281E-03 0.395E-04 -.393E-03
   -.527E+02 0.761E+02 0.111E+03   0.537E+02 -.958E+02 -.139E+03   -.984E+00 0.198E+02 0.276E+02   0.558E-03 -.169E-03 -.696E-03
   -.494E+02 0.794E+02 0.104E+03   0.494E+02 -.989E+02 -.131E+03   -.854E-01 0.195E+02 0.266E+02   0.471E-03 -.210E-03 -.317E-04
   -.340E+02 0.648E+02 0.908E+02   0.324E+02 -.835E+02 -.118E+03   0.160E+01 0.187E+02 0.274E+02   0.763E-04 0.627E-04 0.521E-03
   0.466E+02 -.762E+02 -.100E+03   -.459E+02 0.957E+02 0.128E+03   -.694E+00 -.195E+02 -.276E+02   -.661E-04 -.628E-04 0.459E-03
   0.372E+02 -.625E+02 -.117E+03   -.364E+02 0.815E+02 0.145E+03   -.794E+00 -.191E+02 -.286E+02   -.118E-03 -.143E-03 0.107E-02
   0.373E+02 -.747E+02 -.949E+02   -.350E+02 0.934E+02 0.122E+03   -.232E+01 -.187E+02 -.271E+02   0.105E-03 -.263E-03 -.392E-03
   -.395E+02 -.837E+02 0.111E+03   0.561E+02 0.945E+02 -.139E+03   -.166E+02 -.107E+02 0.276E+02   -.131E-03 0.566E-03 -.695E-03
   -.441E+02 -.824E+02 0.104E+03   0.609E+02 0.923E+02 -.131E+03   -.168E+02 -.983E+01 0.266E+02   -.531E-04 0.514E-03 -.312E-04
   -.392E+02 -.619E+02 0.908E+02   0.561E+02 0.698E+02 -.118E+03   -.170E+02 -.794E+01 0.274E+02   -.930E-04 0.374E-04 0.521E-03
   0.427E+02 0.785E+02 -.100E+03   -.599E+02 -.876E+02 0.128E+03   0.172E+02 0.915E+01 -.276E+02   0.883E-04 -.231E-04 0.457E-03
   0.355E+02 0.635E+02 -.117E+03   -.524E+02 -.723E+02 0.145E+03   0.169E+02 0.886E+01 -.286E+02   0.185E-03 -.307E-04 0.107E-02
   0.461E+02 0.696E+02 -.949E+02   -.634E+02 -.770E+02 0.122E+03   0.173E+02 0.732E+01 -.271E+02   0.174E-03 0.224E-03 -.393E-03
   -.952E+02 -.516E+01 0.106E+03   0.113E+03 -.410E+01 -.133E+03   -.175E+02 0.926E+01 0.270E+02   0.504E-03 0.329E-03 0.201E-03
   -.948E+02 -.260E+01 0.994E+02   0.112E+03 -.692E+01 -.125E+03   -.175E+02 0.952E+01 0.260E+02   0.509E-03 0.368E-03 -.921E-04
   -.992E+02 -.953E+01 0.110E+03   0.118E+03 0.140E+01 -.138E+03   -.187E+02 0.813E+01 0.279E+02   0.104E-02 0.302E-03 -.171E-03
   0.898E+02 0.775E+00 -.974E+02   -.106E+03 0.970E+01 0.125E+03   0.164E+02 -.105E+02 -.271E+02   -.239E-03 -.134E-03 0.219E-03
   0.887E+02 0.368E+01 -.105E+03   -.106E+03 0.622E+01 0.133E+03   0.170E+02 -.990E+01 -.282E+02   -.972E-04 0.532E-05 -.110E-03
   0.979E+02 0.493E+01 -.109E+03   -.116E+03 0.426E+01 0.135E+03   0.180E+02 -.919E+01 -.259E+02   -.107E-02 -.352E-03 -.150E-03
   0.521E+02 -.798E+02 0.106E+03   -.528E+02 0.997E+02 -.133E+03   0.747E+00 -.198E+02 0.270E+02   -.537E-03 0.271E-03 0.201E-03
   0.497E+02 -.808E+02 0.994E+02   -.502E+02 0.101E+03 -.125E+03   0.488E+00 -.199E+02 0.260E+02   -.575E-03 0.256E-03 -.935E-04
   0.578E+02 -.811E+02 0.110E+03   -.602E+02 0.101E+03 -.138E+03   0.231E+01 -.203E+02 0.279E+02   -.780E-03 0.748E-03 -.171E-03
   -.456E+02 0.774E+02 -.974E+02   0.447E+02 -.968E+02 0.125E+03   0.869E+00 0.195E+02 -.271E+02   0.235E-03 -.140E-03 0.222E-03
   -.476E+02 0.750E+02 -.105E+03   0.475E+02 -.947E+02 0.133E+03   0.553E-01 0.197E+02 -.282E+02   0.445E-04 -.871E-04 -.112E-03
   -.532E+02 0.824E+02 -.109E+03   0.543E+02 -.103E+03 0.135E+03   -.104E+01 0.202E+02 -.259E+02   0.838E-03 -.747E-03 -.147E-03
   0.431E+02 0.850E+02 0.106E+03   -.599E+02 -.956E+02 -.133E+03   0.168E+02 0.106E+02 0.270E+02   0.332E-04 -.600E-03 0.202E-03
   0.452E+02 0.834E+02 0.994E+02   -.622E+02 -.938E+02 -.125E+03   0.170E+02 0.104E+02 0.260E+02   0.660E-04 -.625E-03 -.928E-04
   0.413E+02 0.906E+02 0.110E+03   -.577E+02 -.103E+03 -.138E+03   0.164E+02 0.121E+02 0.279E+02   -.257E-03 -.105E-02 -.172E-03
   -.442E+02 -.782E+02 -.974E+02   0.615E+02 0.871E+02 0.125E+03   -.173E+02 -.897E+01 -.271E+02   0.447E-05 0.274E-03 0.221E-03
   -.412E+02 -.787E+02 -.105E+03   0.583E+02 0.885E+02 0.133E+03   -.171E+02 -.980E+01 -.282E+02   0.546E-04 0.821E-04 -.109E-03
   -.447E+02 -.873E+02 -.109E+03   0.617E+02 0.983E+02 0.135E+03   -.170E+02 -.110E+02 -.259E+02   0.230E-03 0.110E-02 -.149E-03
   -.636E+02 -.275E+02 0.717E+01   0.893E+02 0.472E+02 -.735E+01   -.257E+02 -.197E+02 0.184E+00   -.717E-04 -.181E-03 -.249E-03
   -.631E+02 -.254E+02 0.301E+01   0.887E+02 0.448E+02 -.308E+01   -.256E+02 -.194E+02 0.736E-01   -.383E-04 -.172E-03 -.174E-03
   -.654E+02 -.206E+02 -.109E+02   0.915E+02 0.392E+02 0.103E+02   -.261E+02 -.186E+02 0.682E+00   -.510E-04 -.268E-03 0.545E-03
   0.637E+02 0.267E+02 0.294E+01   -.894E+02 -.462E+02 -.277E+01   0.257E+02 0.196E+02 -.164E+00   0.830E-04 0.167E-03 0.305E-03
   0.636E+02 0.259E+02 -.393E+01   -.895E+02 -.452E+02 0.449E+01   0.259E+02 0.194E+02 -.565E+00   0.149E-03 0.392E-04 0.334E-03
   0.634E+02 0.228E+02 0.183E+01   -.890E+02 -.418E+02 -.142E+01   0.256E+02 0.190E+02 -.408E+00   0.483E-04 0.349E-03 -.665E-03
   0.557E+02 -.414E+02 0.717E+01   -.856E+02 0.538E+02 -.735E+01   0.299E+02 -.124E+02 0.184E+00   0.198E-03 0.313E-04 -.249E-03
   0.535E+02 -.419E+02 0.301E+01   -.832E+02 0.544E+02 -.308E+01   0.296E+02 -.125E+02 0.736E-01   0.169E-03 0.541E-04 -.174E-03
   0.505E+02 -.463E+02 -.109E+02   -.797E+02 0.596E+02 0.103E+02   0.292E+02 -.133E+02 0.682E+00   0.257E-03 0.890E-04 0.544E-03
   -.549E+02 0.418E+02 0.294E+01   0.847E+02 -.543E+02 -.277E+01   -.298E+02 0.124E+02 -.164E+00   -.186E-03 -.993E-05 0.305E-03
   -.542E+02 0.421E+02 -.393E+01   0.839E+02 -.549E+02 0.449E+01   -.297E+02 0.128E+02 -.565E+00   -.107E-03 0.111E-03 0.337E-03
   -.515E+02 0.435E+02 0.183E+01   0.808E+02 -.562E+02 -.142E+01   -.293E+02 0.127E+02 -.408E+00   -.326E-03 -.131E-03 -.665E-03
   0.798E+01 0.689E+02 0.717E+01   -.378E+01 -.101E+03 -.735E+01   -.420E+01 0.321E+02 0.184E+00   -.127E-03 0.155E-03 -.249E-03
   0.957E+01 0.673E+02 0.301E+01   -.554E+01 -.992E+02 -.308E+01   -.403E+01 0.319E+02 0.736E-01   -.133E-03 0.119E-03 -.174E-03
   0.148E+02 0.669E+02 -.109E+02   -.118E+02 -.989E+02 0.103E+02   -.306E+01 0.319E+02 0.682E+00   -.206E-03 0.179E-03 0.545E-03
   -.876E+01 -.685E+02 0.294E+01   0.465E+01 0.100E+03 -.277E+01   0.411E+01 -.320E+02 -.164E+00   0.105E-03 -.155E-03 0.305E-03
   -.939E+01 -.680E+02 -.393E+01   0.557E+01 0.100E+03 0.449E+01   0.381E+01 -.321E+02 -.565E+00   -.424E-04 -.149E-03 0.336E-03
   -.119E+02 -.663E+02 0.183E+01   0.828E+01 0.980E+02 -.142E+01   0.365E+01 -.317E+02 -.408E+00   0.278E-03 -.216E-03 -.665E-03
   -.849E+02 0.109E+02 0.695E+01   0.113E+03 0.411E+01 -.754E+01   -.282E+02 -.150E+02 0.591E+00   0.236E-03 -.347E-03 -.365E-03
   -.851E+02 0.961E+01 0.269E+01   0.113E+03 0.538E+01 -.277E+01   -.283E+02 -.150E+02 0.795E-01   0.258E-03 -.369E-03 -.361E-03
   -.999E+02 0.241E+02 -.178E+02   0.130E+03 -.978E+01 0.193E+02   -.301E+02 -.143E+02 -.153E+01   0.238E-03 -.394E-03 0.876E-03
   0.853E+02 -.102E+02 0.642E+01   -.114E+03 -.482E+01 -.707E+01   0.283E+02 0.150E+02 0.643E+00   -.280E-03 0.388E-03 0.982E-04
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 -----------------------------------------------------------------------------------------------
   0.268E-04 0.225E-03 -.117E+03   -.384E-12 0.174E-12 0.568E-13   -.432E-04 -.242E-03 0.117E+03   0.733E-05 0.603E-05 -.175E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83601      0.67529      0.42988         0.001507     -0.001987      0.001057
      2.85341      0.69511      7.32790         0.001175     -0.001788      0.001344
      3.00792      0.73364     14.20332         0.008051      0.002591     -0.003383
      1.88096      7.55414      6.38333        -0.005545     -0.001663      0.001522
      1.85336      7.54952     13.28670        -0.007066     -0.001890      0.001870
      1.81960      7.51881     20.23296        -0.011705     -0.003079      0.003806
      7.54934      2.11840      0.42988         0.000962      0.002282      0.001046
      7.52347      2.12357      7.32790         0.000961      0.001912      0.001342
      7.41283      2.23812     14.20332        -0.006259      0.005673     -0.003371
     -2.70648      6.12430      6.38333         0.004209     -0.003979      0.001520
     -2.68868      6.10272     13.28670         0.005179     -0.005174      0.001877
     -2.64519      6.08882     20.23296         0.008508     -0.008597      0.003809
      3.94289      5.47872      0.42988        -0.002477     -0.000317      0.001074
      3.95136      5.45374      7.32790        -0.002132     -0.000129      0.001337
      3.90747      5.30064     14.20332        -0.001788     -0.008254     -0.003374
      0.82552      2.86638      6.38333         0.001341      0.005641      0.001520
      0.83531      2.89259     13.28670         0.001891      0.007059      0.001882
      0.82560      2.93720     20.23296         0.003178      0.011658      0.003817
      1.93881      7.59322      3.88133        -0.000438      0.001909      0.002512
      1.92788      7.58989     10.78271         0.001832      0.003273      0.003340
      2.00237      7.62893     17.73898         0.005542      0.004171      0.005196
      2.89630      0.72066      2.93290         0.002485      0.001003     -0.000448
      2.87280      0.70323      9.83155         0.002822      0.001850      0.001017
      2.87396      0.66465     16.71328        -0.006939     -0.003613     -0.004872
     -2.76926      6.15486      3.88133        -0.001442     -0.001335      0.002516
     -2.76091      6.14706     10.78271        -0.003704     -0.000080      0.003360
     -2.83195      6.19205     17.73898        -0.006391      0.002716      0.005193
      7.47990      2.14793      2.93290        -0.002131      0.001657     -0.000476
      7.50674      2.13630      9.83155        -0.003011      0.001521      0.001016
      7.53957      2.15660     16.71328         0.006598     -0.004201     -0.004876
      0.83044      2.79672      3.88133         0.001878     -0.000572      0.002515
      0.83302      2.80787     10.78271         0.001921     -0.003224      0.003349
      0.82958      2.72384     17.73897         0.000823     -0.006901      0.005171
      3.95204      5.40381      2.93289        -0.000379     -0.002661     -0.000451
      3.94869      5.43288      9.83155         0.000193     -0.003372      0.001024
      3.91470      5.45117     16.71327         0.000343      0.007833     -0.004850
     -0.85259      4.03445      1.68211        -0.000395      0.003069      0.001132
     -0.84828      4.02912      8.56864         0.000257      0.001474      0.001393
     -0.87488      4.07123     15.47145         0.000743      0.000304      0.000668
      5.62724      4.23905      5.13061         0.000553     -0.002859      0.001131
      5.63289      4.23321     12.02553         0.001780     -0.003981      0.000702
      5.61325      4.25200     18.97850        -0.001463     -0.000914      0.000192
      1.70842      5.51680      1.68211        -0.002476     -0.001838      0.001138
      1.71090      5.52321      8.56864        -0.001405     -0.000515      0.001394
      1.68773      5.47912     15.47145        -0.000629      0.000482      0.000670
      3.06741      2.75381      5.13061         0.002197      0.001909      0.001128
      3.06965      2.76162     12.02554         0.002559      0.003528      0.000700
      3.06318      2.73521     18.97850         0.001549     -0.000800      0.000197
     -0.85582      6.99355      1.68211         0.002823     -0.001235      0.001144
     -0.86261      6.99249      8.56864         0.001144     -0.000974      0.001397
     -0.81283      6.99447     15.47145        -0.000112     -0.000787      0.000669
      5.63358      1.27954      5.13061        -0.002743      0.000952      0.001137
      5.62569      1.27758     12.02554        -0.004328      0.000450      0.000696
      5.65178      1.28518     18.97850        -0.000056      0.001728      0.000190
      5.02021      1.03584      1.64469         0.002035      0.000789     -0.001888
      5.01859      1.03268      8.56404         0.001950      0.000338     -0.003388
      5.08495      1.03362     15.56375         0.000375     -0.000370      0.006888
     -0.24498      7.23858      5.09077        -0.003132     -0.000354     -0.004360
     -0.26083      7.23741     11.97261        -0.002405     -0.000630     -0.004682
     -0.24633      7.25236     18.85646        -0.002277      0.000778     -0.008367
      6.14500      3.82971      1.64469        -0.001732      0.001353     -0.001898
      6.14853      3.82989      8.56404        -0.001273      0.001518     -0.003387
      6.11455      3.88690     15.56375         0.000141      0.000505      0.006881
     -1.37023      4.44096      5.09076         0.001874     -0.002530     -0.004364
     -1.36129      4.42783     11.97261         0.001750     -0.001766     -0.004684
     -1.38149      4.43290     18.85646         0.000467     -0.002361     -0.008366
      3.16304      3.40686      1.64469        -0.000329     -0.002148     -0.001888
      3.16111      3.40984      8.56404        -0.000673     -0.001860     -0.003389
      3.12874      3.35191     15.56376        -0.000506     -0.000145      0.006879
      1.61521      4.86528      5.09077         0.001254      0.002898     -0.004364
      1.62212      4.87958     11.97261         0.000646      0.002394     -0.004675
      1.62782      4.85955     18.85646         0.001812      0.001599     -0.008368
      4.77608      8.27241      1.90205         0.000000     -0.000004     -0.000435
      0.00000      0.00000      8.79607        -0.000001     -0.000001     -0.003546
      9.55215      0.00000     15.14830         0.000001      0.000004     -0.016622
     -0.00000      0.00000      5.36193        -0.000000      0.000001      0.003005
     -0.00000      0.00000     12.32075        -0.000002     -0.000005      0.007036
      0.00000      0.00000     19.33344        -0.000001     -0.000002      0.008060
      1.19683      2.08034      1.64103         0.001927      0.001216      0.001151
      1.19906      2.07560      8.59304         0.001593      0.001536     -0.000574
      1.12628      1.89243     15.45041         0.001629      0.005665     -0.001601
      3.57915      6.19656      5.11902        -0.001775     -0.000746     -0.001053
      3.59180      6.23351     12.07754        -0.000257      0.001076     -0.001197
      3.59959      6.22783     18.89649         0.000721     -0.002093     -0.000214
      2.37604      8.26872      1.64103        -0.002012      0.001063      0.001154
      7.15511      0.00061      8.59304        -0.002123      0.000613     -0.000574
      7.35013      0.02917     15.45041        -0.005727     -0.001410     -0.001599
      2.39620      0.00136      5.11902         0.001529     -0.001165     -0.001053
     -2.41820      8.26625     12.07754        -0.000809     -0.000772     -0.001198
      2.35891      0.00342     18.89649         0.001439      0.001669     -0.000215
     -3.57287      6.19576      1.64103         0.000086     -0.002281      0.001152
      5.97407      6.19620      8.59304         0.000533     -0.002144     -0.000571
      5.85183      6.35082     15.45041         0.004082     -0.004232     -0.001606
      8.35288      2.07450      5.11902         0.000246      0.001912     -0.001053
     -1.17360      2.04506     12.07754         0.001062     -0.000306     -0.001201
      8.36974      2.04116     18.89649        -0.002162      0.000414     -0.000222
     -0.00000      5.51494      6.85887         0.000000     -0.000000     -0.002368
      0.00000      5.51494     13.75881        -0.000005      0.000002     -0.005248
      0.00000      5.51493     20.63033        -0.000002      0.000004     -0.000734
      4.77608      2.75747      6.85141         0.000000      0.000001     -0.000003
      4.77608      2.75747     13.78904        -0.000001      0.000008      0.001301
      4.77608      2.75747     20.64447        -0.000012     -0.000000      0.002718
      4.77608      2.75747      3.39499        -0.000006     -0.000004     -0.001315
      4.77608      2.75747     10.34665        -0.000002      0.000006     -0.003158
      4.77608      2.75747     17.22528         0.000002      0.000007      0.003128
      0.00000      5.51494      3.36463        -0.000002     -0.000006      0.001290
      0.00000      5.51494     10.29790        -0.000002     -0.000001     -0.001863
      0.00000      5.51494     17.14076        -0.000000     -0.000002      0.000133
      3.66866      0.24990      1.66878         0.002298     -0.000314      0.000568
      3.66521      0.25029      8.58031         0.002016      0.000139     -0.001173
      3.73879      0.25325     15.48782        -0.000274     -0.000142     -0.000814
      1.10705      8.02235      5.12229        -0.003074      0.000625     -0.000462
      1.09013      8.02016     12.02400        -0.003024      0.000863      0.001374
      1.11023      8.02410     18.94194        -0.002146      0.000800      0.002514
      7.50141      3.05219      1.66878        -0.000773      0.002206      0.000622
      7.50280      3.04902      8.58031        -0.001116      0.001694     -0.001166
      7.46345      3.11126     15.48782         0.000247     -0.000174     -0.000819
     -2.72501      5.21997      5.12229         0.000994     -0.002977     -0.000461
     -2.71465      5.20642     12.02399         0.000763     -0.003065      0.001379
     -2.72811      5.22185     18.94194         0.000365     -0.002267      0.002511
      3.15817      4.97031      1.66878        -0.001428     -0.001839      0.000558
      3.16023      4.97311      8.58031        -0.000912     -0.001824     -0.001172
      3.12600      4.90791     15.48782         0.000023      0.000303     -0.000837
      1.61796      3.30250      5.12229         0.002078      0.002343     -0.000457
      1.62452      3.31825     12.02399         0.002264      0.002192      0.001364
      1.61788      3.29887     18.94194         0.001781      0.001478      0.002530
      4.77608      8.27241      6.34077        -0.000001     -0.000001     -0.002116
     -0.00000      0.00000     13.34189         0.000001      0.000001      0.005459
      9.55216      0.00000     20.31045         0.000002      0.000001      0.006812
      4.77608      8.27241      2.88004         0.000001      0.000003     -0.001162
     -4.77608      8.27241      9.77623         0.000001      0.000001     -0.003149
 -----------------------------------------------------------------------------------
    total drift:                               -0.000009     -0.000010     -0.018184


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.00374630 eV

  energy  without entropy=     -926.00374630  energy(sigma->0) =     -926.00374630
 
 d Force = 0.4034090E-03[ 0.357E-03, 0.450E-03]  d Energy = 0.4047583E-03-0.135E-05
 d Force =-0.4721532E-01[-0.482E-01,-0.462E-01]  d Ewald  =-0.4721419E-01-0.113E-05


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


    POTLOK:  cpu time    0.05: real time    0.05


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


 stress matrix after NEB project (eV)
    -38.71242     -0.00116     -0.00003
     -0.00116    -38.71401      0.00002
     -0.00003      0.00002    -42.01399
  FORCES: max atom, RMS     0.016622    0.005056
  FORCE total and by dimension    0.057869    0.016622
  Stress total and by dimension   69.011604   42.013989
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.646E-04   g(Stress)= 0.000E+00

 retain information from N=  6 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  21.8409
 eigenvalue spectrum of G is 59.2206 59.2206  4.8267  4.8267  1.9088  1.0418


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


    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   :      61178.55 KBytes
  max/ min on nodes  :       5728.80       4777.02

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.95: real time   12.06


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


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

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.3406904E-03  (-0.4123319E-01)
 number of electron     864.0000127 magnetization 
 augmentation part      122.8041116 magnetization 

 Broyden mixing:
  rms(total) = 0.10229E-01    rms(broyden)= 0.10141E-01
  rms(prec ) = 0.10474E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.55977310
  -Hartree energ DENC   =    -17288.98609071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54520151
  PAW double counting   =    101819.69799781  -101815.05193367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.87818608
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00340616 eV

  energy without entropy =     -926.00340616  energy(sigma->0) =     -926.00340616


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




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


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8629078E-03  (-0.9589925E-03)
 number of electron     864.0000127 magnetization 
 augmentation part      122.8040754 magnetization 

 Broyden mixing:
  rms(total) = 0.51663E-02    rms(broyden)= 0.51448E-02
  rms(prec ) = 0.54731E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8343
  0.8343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.55977310
  -Hartree energ DENC   =    -17288.98382790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54528216
  PAW double counting   =    101819.53383975  -101814.88778716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.88138089
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00426907 eV

  energy without entropy =     -926.00426907  energy(sigma->0) =     -926.00426907


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




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


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

 eigenvalue-minimisations  :  5128
 total energy-change (2. order) : 0.7190522E-04  (-0.3221536E-04)
 number of electron     864.0000127 magnetization 
 augmentation part      122.8041427 magnetization 

 Broyden mixing:
  rms(total) = 0.36043E-02    rms(broyden)= 0.36022E-02
  rms(prec ) = 0.38474E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7053
  1.0289  2.3817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.55977310
  -Hartree energ DENC   =    -17288.97837476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54457848
  PAW double counting   =    101819.21133226  -101814.56646232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.88487580
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00419716 eV

  energy without entropy =     -926.00419716  energy(sigma->0) =     -926.00419716


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




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


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

 eigenvalue-minimisations  :  4268
 total energy-change (2. order) : 0.1680999E-04  (-0.3566229E-04)
 number of electron     864.0000127 magnetization 
 augmentation part      122.8044397 magnetization 

 Broyden mixing:
  rms(total) = 0.19354E-02    rms(broyden)= 0.19339E-02
  rms(prec ) = 0.20607E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2502
  2.2435  0.9665  0.5406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.55977310
  -Hartree energ DENC   =    -17288.98130862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54321539
  PAW double counting   =    101818.40627003  -101813.76485496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.87710717
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00418035 eV

  energy without entropy =     -926.00418035  energy(sigma->0) =     -926.00418035


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.93: 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    1.48

 eigenvalue-minimisations  :  5288
 total energy-change (2. order) : 0.1086431E-04  (-0.1610989E-05)
 number of electron     864.0000127 magnetization 
 augmentation part      122.8044152 magnetization 

 Broyden mixing:
  rms(total) = 0.12273E-02    rms(broyden)= 0.12272E-02
  rms(prec ) = 0.13060E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3758
  2.2111  1.1670  1.1670  0.9583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.55977310
  -Hartree energ DENC   =    -17288.98584674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54361940
  PAW double counting   =    101818.52152931  -101813.87998109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.87309535
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00416949 eV

  energy without entropy =     -926.00416949  energy(sigma->0) =     -926.00416949


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




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


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

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) : 0.1329608E-05  (-0.4174269E-05)
 number of electron     864.0000127 magnetization 
 augmentation part      122.8042598 magnetization 

 Broyden mixing:
  rms(total) = 0.43680E-03    rms(broyden)= 0.43558E-03
  rms(prec ) = 0.46924E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2959
  2.2835  1.0537  1.0537  1.0443  1.0443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.55977310
  -Hartree energ DENC   =    -17288.99353335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54426013
  PAW double counting   =    101818.70087126  -101814.05910342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.86626776
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00416816 eV

  energy without entropy =     -926.00416816  energy(sigma->0) =     -926.00416816


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.62: real time    0.62
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.12

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.8220522E-06  (-0.2807380E-06)
 number of electron     864.0000127 magnetization 
 augmentation part      122.8042598 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.55977310
  -Hartree energ DENC   =    -17288.99225282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54398883
  PAW double counting   =    101818.66158845  -101814.01994506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.86715172
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00416734 eV

  energy without entropy =     -926.00416734  energy(sigma->0) =     -926.00416734


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




 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 -71.6672       2 -71.6745       3 -71.2493       4 -71.7188       5 -71.3191
       6 -71.5237       7 -71.6672       8 -71.6745       9 -71.2493      10 -71.7188
      11 -71.3191      12 -71.5237      13 -71.6672      14 -71.6745      15 -71.2493
      16 -71.7188      17 -71.3191      18 -71.5237      19 -71.7554      20 -71.4436
      21 -71.4308      22 -71.6922      23 -71.5615      24 -71.2764      25 -71.7554
      26 -71.4435      27 -71.4307      28 -71.6922      29 -71.5615      30 -71.2764
      31 -71.7554      32 -71.4435      33 -71.4307      34 -71.6922      35 -71.5615
      36 -71.2763      37 -71.9064      38 -71.8666      39 -71.4673      40 -71.9705
      41 -71.6023      42 -71.7504      43 -71.9064      44 -71.8666      45 -71.4673
      46 -71.9705      47 -71.6023      48 -71.7504      49 -71.9064      50 -71.8666
      51 -71.4673      52 -71.9705      53 -71.6023      54 -71.7504      55 -71.9091
      56 -71.8526      57 -71.3751      58 -71.9617      59 -71.5862      60 -71.7128
      61 -71.9091      62 -71.8526      63 -71.3751      64 -71.9617      65 -71.5862
      66 -71.7128      67 -71.9091      68 -71.8526      69 -71.3751      70 -71.9617
      71 -71.5862      72 -71.7128      73 -71.4358      74 -71.3313      75 -68.7267
      76 -71.4583      77 -70.4595      78 -71.1309      79 -44.8461      80 -44.7602
      81 -43.9577      82 -44.8851      83 -44.4830      84 -44.6599      85 -44.8461
      86 -44.7602      87 -43.9577      88 -44.8851      89 -44.4830      90 -44.6599
      91 -44.8461      92 -44.7602      93 -43.9577      94 -44.8851      95 -44.4830
      96 -44.6599      97 -45.1267      98 -44.6856      99 -45.0910     100 -45.0703
     101 -44.6910     102 -44.9542     103 -45.1472     104 -44.9184     105 -44.7210
     106 -45.0661     107 -44.8289     108 -44.7158     109 -86.7501     110 -86.6959
     111 -86.2995     112 -86.8079     113 -86.4439     114 -86.5634     115 -86.7501
     116 -86.6959     117 -86.2995     118 -86.8079     119 -86.4439     120 -86.5634
     121 -86.7501     122 -86.6959     123 -86.2995     124 -86.8079     125 -86.4439
     126 -86.5634     127 -36.1704     128 -34.0726     129 -35.8390     130 -36.1722
     131 -36.0126
 
 
 
 E-fermi :   3.3585     XC(G=0): -10.0095     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2620      2.00000
      2     -36.2420      2.00000
      3     -36.2001      2.00000
      4     -36.1894      2.00000
      5     -36.1846      2.00000
      6     -36.0783      2.00000
      7     -36.0351      2.00000
      8     -36.0128      2.00000
      9     -36.0101      2.00000
     10     -36.0101      2.00000
     11     -35.9728      2.00000
     12     -35.9703      2.00000
     13     -35.9703      2.00000
     14     -35.9537      2.00000
     15     -35.8890      2.00000
     16     -35.8863      2.00000
     17     -35.8863      2.00000
     18     -35.8443      2.00000
     19     -35.8438      2.00000
     20     -35.8010      2.00000
     21     -35.7999      2.00000
     22     -35.7838      2.00000
     23     -35.7808      2.00000
     24     -35.7808      2.00000
     25     -35.6093      2.00000
     26     -35.6060      2.00000
     27     -35.6060      2.00000
     28     -35.0999      2.00000
     29     -35.0922      2.00000
     30     -35.0922      2.00000
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    247      -2.6747      2.00000
    248      -2.6586      2.00000
    249      -2.6414      2.00000
    250      -2.6272      2.00000
    251      -2.6152      2.00000
    252      -2.6025      2.00000
    253      -2.5798      2.00000
    254      -2.5697      2.00000
    255      -2.5593      2.00000
    256      -2.5391      2.00000
    257      -2.5238      2.00000
    258      -2.4957      2.00000
    259      -2.4787      2.00000
    260      -2.4694      2.00000
    261      -2.4373      2.00000
    262      -2.4264      2.00000
    263      -2.3906      2.00000
    264      -2.3789      2.00000
    265      -2.3763      2.00000
    266      -2.3453      2.00000
    267      -2.2948      2.00000
    268      -2.2720      2.00000
    269      -2.2465      2.00000
    270      -2.2067      2.00000
    271      -2.1848      2.00000
    272      -2.1555      2.00000
    273      -2.0565      2.00000
    274      -1.9527      2.00000
    275      -1.5564      2.00000
    276      -1.2322      2.00000
    277      -1.1987      2.00000
    278      -1.1117      2.00000
    279      -1.0964      2.00000
    280      -1.0613      2.00000
    281      -1.0174      2.00000
    282      -0.9852      2.00000
    283      -0.9427      2.00000
    284      -0.9265      2.00000
    285      -0.8904      2.00000
    286      -0.8492      2.00000
    287      -0.8320      2.00000
    288      -0.8254      2.00000
    289      -0.8008      2.00000
    290      -0.7728      2.00000
    291      -0.7604      2.00000
    292      -0.7457      2.00000
    293      -0.7149      2.00000
    294      -0.6996      2.00000
    295      -0.6948      2.00000
    296      -0.6760      2.00000
    297      -0.6717      2.00000
    298      -0.6655      2.00000
    299      -0.6251      2.00000
    300      -0.6195      2.00000
    301      -0.6163      2.00000
    302      -0.5882      2.00000
    303      -0.5731      2.00000
    304      -0.5585      2.00000
    305      -0.5356      2.00000
    306      -0.5129      2.00000
    307      -0.4986      2.00000
    308      -0.4919      2.00000
    309      -0.4750      2.00000
    310      -0.4640      2.00000
    311      -0.4483      2.00000
    312      -0.4233      2.00000
    313      -0.4108      2.00000
    314      -0.4004      2.00000
    315      -0.3855      2.00000
    316      -0.3648      2.00000
    317      -0.3573      2.00000
    318      -0.3351      2.00000
    319      -0.3188      2.00000
    320      -0.3095      2.00000
    321      -0.3004      2.00000
    322      -0.2719      2.00000
    323      -0.2563      2.00000
    324      -0.2434      2.00000
    325      -0.2196      2.00000
    326      -0.2031      2.00000
    327      -0.1912      2.00000
    328      -0.1709      2.00000
    329      -0.1518      2.00000
    330      -0.1359      2.00000
    331      -0.1181      2.00000
    332      -0.0957      2.00000
    333      -0.0809      2.00000
    334      -0.0544      2.00000
    335      -0.0432      2.00000
    336      -0.0353      2.00000
    337      -0.0310      2.00000
    338       0.0018      2.00000
    339       0.0078      2.00000
    340       0.0300      2.00000
    341       0.0604      2.00000
    342       0.0850      2.00000
    343       0.1040      2.00000
    344       0.1146      2.00000
    345       0.1368      2.00000
    346       0.1485      2.00000
    347       0.1603      2.00000
    348       0.1677      2.00000
    349       0.2020      2.00000
    350       0.2150      2.00000
    351       0.2413      2.00000
    352       0.2857      2.00000
    353       0.3169      2.00000
    354       0.3261      2.00000
    355       0.3520      2.00000
    356       0.3877      2.00000
    357       0.4030      2.00000
    358       0.4327      2.00000
    359       0.4494      2.00000
    360       0.4794      2.00000
    361       0.5587      2.00000
    362       0.5800      2.00000
    363       0.6387      2.00000
    364       0.6560      2.00000
    365       0.6702      2.00000
    366       0.6838      2.00000
    367       0.7076      2.00000
    368       0.7826      2.00000
    369       0.8057      2.00000
    370       0.8381      2.00000
    371       0.8879      2.00000
    372       0.9285      2.00000
    373       0.9549      2.00000
    374       0.9580      2.00000
    375       0.9929      2.00000
    376       0.9979      2.00000
    377       1.0252      2.00000
    378       1.0375      2.00000
    379       1.0492      2.00000
    380       1.0841      2.00000
    381       1.0953      2.00000
    382       1.1255      2.00000
    383       1.1324      2.00000
    384       1.1479      2.00000
    385       1.1624      2.00000
    386       1.1797      2.00000
    387       1.1813      2.00000
    388       1.1972      2.00000
    389       1.2316      2.00000
    390       1.2473      2.00000
    391       1.2543      2.00000
    392       1.2721      2.00000
    393       1.2863      2.00000
    394       1.3008      2.00000
    395       1.3086      2.00000
    396       1.3320      2.00000
    397       1.3440      2.00000
    398       1.3501      2.00000
    399       1.3680      2.00000
    400       1.3792      2.00000
    401       1.3816      2.00000
    402       1.3973      2.00000
    403       1.4082      2.00000
    404       1.4242      2.00000
    405       1.4447      2.00000
    406       1.4597      2.00000
    407       1.4688      2.00000
    408       1.4768      2.00000
    409       1.4888      2.00000
    410       1.5058      2.00000
    411       1.5280      2.00000
    412       1.5436      2.00000
    413       1.5702      2.00000
    414       1.5889      2.00000
    415       1.6088      2.00000
    416       1.6249      2.00000
    417       1.6319      2.00000
    418       1.6436      2.00000
    419       1.6628      2.00000
    420       1.6739      2.00000
    421       1.6905      2.00000
    422       1.7197      2.00000
    423       1.7479      2.00000
    424       1.7546      2.00000
    425       1.8536      2.00000
    426       1.8709      2.00000
    427       1.8885      2.00000
    428       1.9195      2.00000
    429       1.9931      2.00000
    430       2.9203      2.00000
    431       2.9743      2.00000
    432       3.1073      2.00000
    433       7.5272      0.00000
    434       8.0163      0.00000
    435       8.0501      0.00000
    436       8.0843      0.00000
    437       8.2910      0.00000
    438       8.3169      0.00000
    439       8.3329      0.00000
    440       8.3599      0.00000
    441       8.3926      0.00000
    442       8.4467      0.00000
    443       8.4914      0.00000
    444       8.5003      0.00000
    445       8.5428      0.00000
    446       8.5612      0.00000
    447       8.6081      0.00000
    448       8.6278      0.00000
    449       8.6697      0.00000
    450       8.6901      0.00000
    451       8.7268      0.00000
    452       8.7605      0.00000
    453       8.7676      0.00000
    454       8.7800      0.00000
    455       8.7976      0.00000
    456       8.8061      0.00000
    457       8.8413      0.00000
    458       8.8478      0.00000
    459       8.8729      0.00000
    460       8.8769      0.00000
    461       8.9128      0.00000
    462       8.9461      0.00000
    463       8.9592      0.00000
    464       8.9796      0.00000
    465       9.0108      0.00000
    466       9.0170      0.00000
    467       9.0442      0.00000
    468       9.0717      0.00000
    469       9.0816      0.00000
    470       9.1012      0.00000
    471       9.1200      0.00000
    472       9.1265      0.00000
    473       9.1488      0.00000
    474       9.1686      0.00000
    475       9.1811      0.00000
    476       9.1893      0.00000
    477       9.2132      0.00000
    478       9.2266      0.00000
    479       9.2347      0.00000
    480       9.2433      0.00000
    481       9.2533      0.00000
    482       9.2597      0.00000
    483       9.2814      0.00000
    484       9.2884      0.00000
    485       9.2940      0.00000
    486       9.3096      0.00000
    487       9.3174      0.00000
    488       9.3395      0.00000
    489       9.3489      0.00000
    490       9.3524      0.00000
    491       9.3797      0.00000
    492       9.3969      0.00000
    493       9.4003      0.00000
    494       9.4200      0.00000
    495       9.4343      0.00000
    496       9.4595      0.00000
    497       9.4775      0.00000
    498       9.4848      0.00000
    499       9.5013      0.00000
    500       9.5127      0.00000
    501       9.5369      0.00000
    502       9.5491      0.00000
    503       9.5601      0.00000
    504       9.5703      0.00000
    505       9.5912      0.00000
    506       9.6180      0.00000
    507       9.6285      0.00000
    508       9.6538      0.00000
    509       9.6595      0.00000
    510       9.6727      0.00000
    511       9.6945      0.00000
    512       9.7136      0.00000
    513       9.7293      0.00000
    514       9.7467      0.00000
    515       9.7528      0.00000
    516       9.7757      0.00000
    517       9.7816      0.00000
    518       9.7965      0.00000
    519       9.8174      0.00000
    520       9.8231      0.00000
    521       9.8410      0.00000
    522       9.8502      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
 12.401 -15.106   0.022  -0.068  -0.043  -0.028   0.085   0.054
-15.106  18.422  -0.028   0.086   0.055   0.036  -0.109  -0.069
  0.022  -0.028  -8.600   0.026   0.020  10.355  -0.035  -0.027
 -0.068   0.086   0.026  -8.678  -0.053  -0.035  10.458   0.071
 -0.043   0.055   0.020  -0.053  -8.631  -0.027   0.071  10.396
 -0.028   0.036  10.355  -0.035  -0.027 -12.320   0.047   0.036
  0.085  -0.109  -0.035  10.458   0.071   0.047 -12.459  -0.095
  0.054  -0.069  -0.027   0.071  10.396   0.036  -0.095 -12.375
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.083   0.257   0.166  -0.036   0.112   0.073
  0.520   0.138  -0.078   0.239   0.154  -0.020   0.062   0.040
 -0.083  -0.078   2.209  -0.038  -0.043   0.262  -0.036  -0.031
  0.257   0.239  -0.038   2.376   0.112  -0.036   0.378   0.080
  0.166   0.154  -0.043   0.112   2.261  -0.030   0.080   0.306
 -0.036  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.112   0.062  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.306  -0.009   0.024   0.048


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


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

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3154.02173  3154.02173  3154.02173
  Ewald  -16778.15480-16778.14538-15966.72734    -0.00633     0.00096     0.00143
  Hartree  5649.12770  5649.13408  5990.74351    -0.00394     0.00086     0.00039
  E(xc)   -4052.80493 -4052.80504 -4048.65861    -0.00013     0.00000     0.00000
  Local   -2122.64454 -2122.66363 -3202.33875     0.00746    -0.00183    -0.00179
  n-local -2180.75653 -2180.75628 -2192.06904     0.00232     0.00000     0.00006
  augment  1163.42879  1163.43102  1162.80479    -0.00002    -0.00001    -0.00001
  Kinetic 15129.01597 15129.01525 15060.25432    -0.00051    -0.00005    -0.00013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.76661   -38.76824   -41.96939    -0.00115    -0.00007    -0.00005
  in kB     -37.90882   -37.91042   -41.04074    -0.00112    -0.00007    -0.00005
  external pressure =      -38.95 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.924E+02 0.768E+01 0.111E+03   -.110E+03 0.135E+01 -.139E+03   0.176E+02 -.903E+01 0.276E+02   -.508E-03 -.432E-03 -.513E-03
   0.936E+02 0.307E+01 0.104E+03   -.111E+03 0.660E+01 -.131E+03   0.169E+02 -.967E+01 0.266E+02   -.488E-03 -.351E-03 -.292E-03
   0.732E+02 -.301E+01 0.907E+02   -.885E+02 0.137E+02 -.118E+03   0.153E+02 -.107E+02 0.274E+02   0.779E-04 -.513E-04 0.641E-03
   -.894E+02 -.227E+01 -.100E+03   0.106E+03 -.810E+01 0.128E+03   -.165E+02 0.104E+02 -.276E+02   0.247E-04 0.768E-04 0.275E-03
   -.728E+02 -.993E+00 -.117E+03   0.889E+02 -.925E+01 0.145E+03   -.161E+02 0.102E+02 -.286E+02   -.965E-04 0.183E-03 0.121E-02
   -.834E+02 0.512E+01 -.948E+02   0.984E+02 -.165E+02 0.122E+03   -.150E+02 0.114E+02 -.271E+02   -.357E-03 0.345E-04 -.156E-03
   -.529E+02 0.762E+02 0.111E+03   0.539E+02 -.960E+02 -.139E+03   -.992E+00 0.198E+02 0.276E+02   0.628E-03 -.226E-03 -.515E-03
   -.495E+02 0.795E+02 0.104E+03   0.496E+02 -.990E+02 -.131E+03   -.932E-01 0.195E+02 0.266E+02   0.548E-03 -.247E-03 -.294E-03
   -.340E+02 0.649E+02 0.907E+02   0.324E+02 -.835E+02 -.118E+03   0.162E+01 0.187E+02 0.274E+02   0.113E-04 0.929E-04 0.645E-03
   0.467E+02 -.763E+02 -.100E+03   -.460E+02 0.958E+02 0.128E+03   -.709E+00 -.195E+02 -.276E+02   -.811E-04 -.171E-04 0.275E-03
   0.372E+02 -.625E+02 -.117E+03   -.364E+02 0.816E+02 0.145E+03   -.806E+00 -.191E+02 -.286E+02   -.112E-03 -.173E-03 0.121E-02
   0.373E+02 -.748E+02 -.948E+02   -.349E+02 0.934E+02 0.122E+03   -.234E+01 -.186E+02 -.271E+02   0.149E-03 -.325E-03 -.154E-03
   -.396E+02 -.839E+02 0.111E+03   0.562E+02 0.946E+02 -.139E+03   -.166E+02 -.108E+02 0.276E+02   -.117E-03 0.654E-03 -.512E-03
   -.442E+02 -.826E+02 0.104E+03   0.610E+02 0.924E+02 -.131E+03   -.168E+02 -.983E+01 0.266E+02   -.596E-04 0.598E-03 -.293E-03
   -.392E+02 -.619E+02 0.907E+02   0.562E+02 0.698E+02 -.118E+03   -.170E+02 -.793E+01 0.274E+02   -.853E-04 -.377E-04 0.641E-03
   0.428E+02 0.786E+02 -.100E+03   -.600E+02 -.877E+02 0.128E+03   0.172E+02 0.913E+01 -.276E+02   0.557E-04 -.594E-04 0.273E-03
   0.355E+02 0.635E+02 -.117E+03   -.525E+02 -.724E+02 0.145E+03   0.169E+02 0.884E+01 -.286E+02   0.211E-03 -.104E-04 0.121E-02
   0.461E+02 0.697E+02 -.948E+02   -.635E+02 -.770E+02 0.122E+03   0.173E+02 0.729E+01 -.271E+02   0.207E-03 0.292E-03 -.154E-03
   -.953E+02 -.519E+01 0.106E+03   0.113E+03 -.406E+01 -.133E+03   -.175E+02 0.926E+01 0.270E+02   0.619E-03 0.383E-03 0.176E-03
   -.950E+02 -.263E+01 0.993E+02   0.113E+03 -.687E+01 -.125E+03   -.175E+02 0.951E+01 0.260E+02   0.602E-03 0.439E-03 -.283E-03
   -.993E+02 -.958E+01 0.110E+03   0.118E+03 0.147E+01 -.138E+03   -.187E+02 0.812E+01 0.279E+02   0.119E-02 0.369E-03 0.508E-04
   0.899E+02 0.782E+00 -.973E+02   -.106E+03 0.971E+01 0.124E+03   0.164E+02 -.105E+02 -.271E+02   -.339E-03 -.126E-03 0.247E-03
   0.888E+02 0.370E+01 -.105E+03   -.106E+03 0.621E+01 0.133E+03   0.170E+02 -.991E+01 -.282E+02   -.141E-03 0.489E-04 -.342E-03
   0.981E+02 0.496E+01 -.109E+03   -.116E+03 0.422E+01 0.135E+03   0.180E+02 -.918E+01 -.259E+02   -.122E-02 -.433E-03 0.527E-05
   0.522E+02 -.800E+02 0.106E+03   -.529E+02 0.998E+02 -.133E+03   0.756E+00 -.198E+02 0.270E+02   -.640E-03 0.344E-03 0.176E-03
   0.498E+02 -.810E+02 0.993E+02   -.503E+02 0.101E+03 -.125E+03   0.505E+00 -.199E+02 0.260E+02   -.683E-03 0.302E-03 -.285E-03
   0.580E+02 -.812E+02 0.110E+03   -.603E+02 0.102E+03 -.138E+03   0.233E+01 -.203E+02 0.279E+02   -.913E-03 0.844E-03 0.509E-04
   -.456E+02 0.775E+02 -.973E+02   0.448E+02 -.969E+02 0.124E+03   0.877E+00 0.195E+02 -.271E+02   0.279E-03 -.231E-03 0.251E-03
   -.476E+02 0.751E+02 -.105E+03   0.476E+02 -.948E+02 0.133E+03   0.676E-01 0.197E+02 -.282E+02   0.290E-04 -.146E-03 -.344E-03
   -.534E+02 0.825E+02 -.109E+03   0.544E+02 -.103E+03 0.135E+03   -.106E+01 0.202E+02 -.259E+02   0.983E-03 -.844E-03 0.128E-04
   0.432E+02 0.852E+02 0.106E+03   -.600E+02 -.957E+02 -.133E+03   0.168E+02 0.106E+02 0.270E+02   0.208E-04 -.726E-03 0.177E-03
   0.452E+02 0.836E+02 0.993E+02   -.622E+02 -.940E+02 -.125E+03   0.170E+02 0.104E+02 0.260E+02   0.824E-04 -.742E-03 -.285E-03
   0.414E+02 0.908E+02 0.110E+03   -.578E+02 -.103E+03 -.138E+03   0.164E+02 0.122E+02 0.279E+02   -.276E-03 -.121E-02 0.494E-04
   -.443E+02 -.783E+02 -.973E+02   0.616E+02 0.872E+02 0.124E+03   -.173E+02 -.897E+01 -.271E+02   0.614E-04 0.357E-03 0.250E-03
   -.412E+02 -.788E+02 -.105E+03   0.583E+02 0.886E+02 0.133E+03   -.171E+02 -.979E+01 -.282E+02   0.114E-03 0.979E-04 -.340E-03
   -.448E+02 -.875E+02 -.109E+03   0.617E+02 0.985E+02 0.135E+03   -.170E+02 -.110E+02 -.259E+02   0.238E-03 0.128E-02 0.819E-05
   -.636E+02 -.274E+02 0.720E+01   0.893E+02 0.471E+02 -.738E+01   -.257E+02 -.197E+02 0.184E+00   -.921E-04 -.202E-03 -.133E-03
   -.631E+02 -.252E+02 0.295E+01   0.887E+02 0.447E+02 -.302E+01   -.256E+02 -.194E+02 0.719E-01   -.292E-04 -.194E-03 -.475E-03
   -.654E+02 -.206E+02 -.110E+02   0.915E+02 0.392E+02 0.103E+02   -.261E+02 -.186E+02 0.680E+00   -.440E-04 -.321E-03 0.775E-03
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 -----------------------------------------------------------------------------------------------
   0.132E-03 0.318E-03 -.117E+03   -.478E-12 -.262E-12 0.412E-12   -.234E-03 -.307E-03 0.117E+03   0.715E-05 0.247E-05 0.173E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83638      0.67485      0.42997         0.000066     -0.000850     -0.000660
      2.85365      0.69477      7.32798        -0.000523     -0.000857     -0.001102
      3.00908      0.73385     14.20280         0.007484      0.003364     -0.003661
      1.87979      7.55401      6.38353        -0.003976     -0.001679      0.001690
      1.85215      7.54945     13.28708        -0.005992     -0.002515      0.002170
      1.81778      7.51851     20.23368        -0.009576     -0.003378      0.004916
      7.54952      2.11894      0.42997         0.000709      0.000524     -0.000595
      7.52364      2.12395      7.32798         0.000968      0.000011     -0.001095
      7.41208      2.23902     14.20280        -0.006642      0.004785     -0.003653
     -2.70578      6.12335      6.38353         0.003442     -0.002609      0.001690
     -2.68802      6.10170     13.28708         0.005181     -0.003934      0.002170
     -2.64403      6.08739     20.23368         0.007707     -0.006606      0.004915
      3.94233      5.47861      0.42997        -0.000776      0.000369     -0.000651
      3.95094      5.45370      7.32798        -0.000492      0.000826     -0.001096
      3.90707      5.29954     14.20280        -0.000826     -0.008140     -0.003665
      0.82599      2.86746      6.38354         0.000537      0.004287      0.001691
      0.83586      2.89367     13.28708         0.000818      0.006444      0.002165
      0.82626      2.93892     20.23368         0.001860      0.009968      0.004921
      1.93862      7.59361      3.88161         0.000879      0.001235      0.000274
      1.92802      7.59041     10.78317         0.002449      0.002857      0.001560
      2.00299      7.62941     17.73994         0.005551      0.004077      0.003522
      2.89697      0.72073      2.93291         0.001378      0.001015      0.000906
      2.87357      0.70346      9.83159         0.002014      0.001384      0.000620
      2.87313      0.66430     16.71250        -0.007179     -0.003227     -0.002868
     -2.76950      6.15451      3.88162        -0.001512      0.000141      0.000277
     -2.76142      6.14693     10.78317        -0.003706      0.000706      0.001544
     -2.83268      6.19235     17.73995        -0.006306      0.002773      0.003523
      7.47951      2.14848      2.93291        -0.001578      0.000711      0.000853
      7.50616      2.13686      9.83159        -0.002206      0.001056      0.000616
      7.54029      2.15605     16.71250         0.006385     -0.004597     -0.002883
      0.83087      2.79670      3.88162         0.000632     -0.001377      0.000267
      0.83340      2.80749     10.78317         0.001259     -0.003549      0.001565
      0.82968      2.72306     17.73994         0.000749     -0.006851      0.003532
      3.95176      5.40320      2.93291         0.000179     -0.001709      0.000892
      3.94850      5.43210      9.83159         0.000190     -0.002442      0.000620
      3.91481      5.45207     16.71249         0.000776      0.007843     -0.002877
     -0.85261      4.03488      1.68226        -0.002621      0.001817      0.001895
     -0.84826      4.02940      8.56873        -0.001128      0.000651      0.001755
     -0.87491      4.07136     15.47144         0.000843     -0.000083     -0.000027
      5.62726      4.23861      5.13067         0.002186     -0.002144      0.001482
      5.63311      4.23262     12.02566         0.002634     -0.003111      0.000897
      5.61306      4.25179     18.97863        -0.000132     -0.000556      0.001152
      1.70807      5.51657      1.68226        -0.000263     -0.003165      0.001898
      1.71065      5.52309      8.56873         0.000005     -0.001306      0.001756
      1.68763      5.47904     15.47144        -0.000342      0.000765     -0.000025
      3.06778      2.75405      5.13067         0.000761      0.002963      0.001480
      3.07004      2.76211     12.02566         0.001369      0.003836      0.000889
      3.06346      2.73516     18.97863         0.000573      0.000155      0.001158
     -0.85545      6.99336      1.68226         0.002865      0.001345      0.001902
     -0.86239      6.99233      8.56873         0.001123      0.000657      0.001758
     -0.81271      6.99442     15.47144        -0.000491     -0.000698     -0.000030
      5.63319      1.27975      5.13067        -0.002941     -0.000817      0.001485
      5.62508      1.27768     12.02566        -0.004002     -0.000734      0.000888
      5.65169      1.28545     18.97863        -0.000410      0.000382      0.001148
      5.02074      1.03576      1.64445        -0.000353      0.000728     -0.000534
      5.01913      1.03251      8.56357        -0.000153      0.000594     -0.002257
      5.08532      1.03340     15.56470        -0.002377     -0.000119      0.006833
     -0.24567      7.23875      5.09020        -0.000507     -0.000292     -0.003549
     -0.26137      7.23742     11.97193        -0.000624     -0.000637     -0.003796
     -0.24690      7.25276     18.85533         0.000030      0.000726     -0.007115
      6.14480      3.83020      1.64445        -0.000425     -0.000703     -0.000536
      6.14841      3.83044      8.56357        -0.000438     -0.000432     -0.002254
      6.11455      3.88732     15.56470         0.001284     -0.001997      0.006826
     -1.37004      4.44028      5.09020         0.000513     -0.000289     -0.003551
     -1.36103      4.42736     11.97192         0.000868     -0.000226     -0.003791
     -1.38156      4.43220     18.85532        -0.000643     -0.000330     -0.007115
      3.16271      3.40644      1.64445         0.000808     -0.000059     -0.000534
      3.16070      3.40946      8.56357         0.000596     -0.000172     -0.002257
      3.12836      3.35170     15.56471         0.001088      0.002107      0.006820
      1.61570      4.86578      5.09020        -0.000005      0.000582     -0.003550
      1.62239      4.88005     11.97193        -0.000243      0.000865     -0.003794
      1.62845      4.85984     18.85532         0.000599     -0.000370     -0.007110
      4.77608      8.27241      1.90188         0.000000     -0.000004     -0.000147
      0.00000      0.00000      8.79551         0.000001     -0.000001     -0.002370
      9.55216      0.00000     15.14545        -0.000011      0.000002     -0.010407
     -0.00000      0.00000      5.36190         0.000001      0.000003     -0.000185
     -0.00000      0.00000     12.32161        -0.000002     -0.000006      0.003311
      0.00000      0.00000     19.33438        -0.000001     -0.000003      0.007612
      1.19674      2.08047      1.64115         0.002960      0.000634      0.000849
      1.19895      2.07574      8.59294         0.002545      0.000978      0.000373
      1.12584      1.89284     15.45020         0.003012      0.004098     -0.001374
      3.57927      6.19653      5.11889        -0.002836     -0.000111     -0.000490
      3.59218      6.23366     12.07749        -0.001857      0.001990     -0.001180
      3.59990      6.22777     18.89634         0.000051     -0.001848     -0.000127
      2.37597      8.26858      1.64115        -0.002025      0.002242      0.000847
      7.15504      0.00044      8.59294        -0.002116      0.001717      0.000372
      7.34999      0.02859     15.45020        -0.005040      0.000564     -0.001368
      2.39617      0.00148      5.11889         0.001511     -0.002405     -0.000487
     -2.41852      8.26651     12.07749        -0.000800     -0.002614     -0.001183
      2.35880      0.00372     18.89635         0.001560      0.000961     -0.000128
     -3.57271      6.19577      1.64115        -0.000931     -0.002886      0.000849
      5.97425      6.19622      8.59294        -0.000428     -0.002692      0.000379
      5.85241      6.35099     15.45020         0.002032     -0.004652     -0.001379
      8.35279      2.07440      5.11889         0.001329      0.002514     -0.000484
     -1.17367      2.04466     12.07749         0.002657      0.000625     -0.001184
      8.36953      2.04091     18.89634        -0.001612      0.000875     -0.000134
     -0.00000      5.51494      6.85879         0.000002      0.000001     -0.002546
      0.00000      5.51494     13.75857        -0.000006     -0.000001     -0.005463
      0.00000      5.51493     20.63044        -0.000003      0.000007     -0.002164
      4.77608      2.75747      6.85147         0.000001     -0.000001     -0.000594
      4.77608      2.75747     13.78902         0.000004      0.000022      0.001966
      4.77608      2.75747     20.64475        -0.000012     -0.000003      0.001518
      4.77608      2.75747      3.39504        -0.000007     -0.000002     -0.001931
      4.77608      2.75747     10.34663         0.000000      0.000004     -0.003505
      4.77608      2.75747     17.22549         0.000001      0.000011      0.003565
      0.00000      5.51494      3.36472         0.000004      0.000003      0.000419
      0.00000      5.51494     10.29786        -0.000002      0.000002     -0.002544
      0.00000      5.51494     17.14066         0.000001     -0.000006     -0.001133
      3.66922      0.24975      1.66882        -0.000004     -0.000583     -0.000467
      3.66570      0.25020      8.58026        -0.000419      0.000141      0.000151
      3.73905      0.25325     15.48770        -0.001876     -0.001209     -0.000274
      1.10637      8.02251      5.12230        -0.000133     -0.000074     -0.000000
      1.08951      8.02027     12.02409        -0.000977      0.000770     -0.000083
      1.10969      8.02427     18.94220         0.000586      0.000020     -0.000620
      7.50126      3.05275      1.66882         0.000502      0.000274     -0.000472
      7.50263      3.04949      8.58026         0.000084     -0.000435      0.000153
      7.46331      3.11149     15.48770         0.001995     -0.001021     -0.000275
     -2.72481      5.21930      5.12230         0.000120     -0.000085     -0.000002
     -2.71444      5.20582     12.02409        -0.000165     -0.001248     -0.000056
     -2.72800      5.22130     18.94220        -0.000305      0.000498     -0.000622
      3.15776      4.96990      1.66882        -0.000495      0.000299     -0.000463
      3.15990      4.97272      8.58026         0.000337      0.000290      0.000152
      3.12587      4.90767     15.48770        -0.000104      0.002229     -0.000257
      1.61844      3.30300      5.12231         0.000014      0.000160      0.000000
      1.62492      3.31873     12.02409         0.001151      0.000456     -0.000069
      1.61830      3.29925     18.94220        -0.000274     -0.000495     -0.000635
      4.77608      8.27241      6.34066        -0.000001     -0.000001      0.002301
     -0.00000      0.00000     13.34311         0.000001      0.000000      0.005403
      9.55216      0.00000     20.31138         0.000002      0.000000      0.007527
      4.77608      8.27241      2.87987         0.000002      0.000001     -0.000405
     -4.77608      8.27241      9.77567         0.000001      0.000001     -0.002825
 -----------------------------------------------------------------------------------
    total drift:                               -0.000094      0.000014     -0.017571


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.00416734 eV

  energy  without entropy=     -926.00416734  energy(sigma->0) =     -926.00416734
 
 d Force = 0.4161492E-03[ 0.346E-03, 0.486E-03]  d Energy = 0.4210386E-03-0.489E-05
 d Force =-0.3302044E+00[-0.332E+00,-0.329E+00]  d Ewald  =-0.3301998E+00-0.456E-05


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


    POTLOK:  cpu time    0.05: real time    0.05


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


 stress matrix after NEB project (eV)
    -38.76661     -0.00115     -0.00005
     -0.00115    -38.76824     -0.00007
     -0.00005     -0.00007    -41.96939
  FORCES: max atom, RMS     0.011281    0.004340
  FORCE total and by dimension    0.049668    0.010407
  Stress total and by dimension   69.045320   41.969391
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.476E-04   g(Stress)= 0.000E+00

 retain information from N=  7 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  41.0501
 eigenvalue spectrum of G is127.6117127.6117 13.5180 10.6965  4.9596  1.0411  1.9118


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


    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   :      61177.65 KBytes
  max/ min on nodes  :       5728.79       4777.14

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.92: real time   11.97


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


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

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.4721245E-04  (-0.4757213E-02)
 number of electron     864.0000131 magnetization 
 augmentation part      122.8043083 magnetization 

 Broyden mixing:
  rms(total) = 0.33299E-02    rms(broyden)= 0.32999E-02
  rms(prec ) = 0.34015E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.31902584
  -Hartree energ DENC   =    -17289.24661126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54342276
  PAW double counting   =    101818.64806969  -101814.00644790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.85300090
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00421537 eV

  energy without entropy =     -926.00421537  energy(sigma->0) =     -926.00421537


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.70: 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    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  4173
 total energy-change (2. order) :-0.9844126E-04  (-0.1072021E-03)
 number of electron     864.0000131 magnetization 
 augmentation part      122.8042377 magnetization 

 Broyden mixing:
  rms(total) = 0.16255E-02    rms(broyden)= 0.16182E-02
  rms(prec ) = 0.17254E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8659
  0.8659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.31902584
  -Hartree energ DENC   =    -17289.24389023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54331212
  PAW double counting   =    101818.47142263  -101813.82968913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.85582144
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00431381 eV

  energy without entropy =     -926.00431381  energy(sigma->0) =     -926.00431381


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  4894
 total energy-change (2. order) : 0.8167219E-05  (-0.3586026E-05)
 number of electron     864.0000131 magnetization 
 augmentation part      122.8042527 magnetization 

 Broyden mixing:
  rms(total) = 0.10987E-02    rms(broyden)= 0.10979E-02
  rms(prec ) = 0.11746E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6908
  1.0336  2.3480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.31902584
  -Hartree energ DENC   =    -17289.24115467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54304997
  PAW double counting   =    101818.32693138  -101813.68534636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.85813821
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00430565 eV

  energy without entropy =     -926.00430565  energy(sigma->0) =     -926.00430565


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  3889
 total energy-change (2. order) : 0.2440574E-05  (-0.2703460E-05)
 number of electron     864.0000131 magnetization 
 augmentation part      122.8043188 magnetization 

 Broyden mixing:
  rms(total) = 0.40773E-03    rms(broyden)= 0.40725E-03
  rms(prec ) = 0.43165E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3020
  2.2216  0.9398  0.7446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.31902584
  -Hartree energ DENC   =    -17289.24133766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54271597
  PAW double counting   =    101818.01869590  -101813.37768560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.85704407
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00430321 eV

  energy without entropy =     -926.00430321  energy(sigma->0) =     -926.00430321


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.57: 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  :  2555
 total energy-change (2. order) : 0.6092596E-06  (-0.9344867E-07)
 number of electron     864.0000131 magnetization 
 augmentation part      122.8043188 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3154.02172680
  Ewald energy   TEWEN  =    -49522.31902584
  -Hartree energ DENC   =    -17289.24301173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54283583
  PAW double counting   =    101818.04179116  -101813.40077213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.85549797
  atomic energy  EATOM  =     67130.20765128
  ---------------------------------------------------
  free energy    TOTEN  =      -926.00430260 eV

  energy without entropy =     -926.00430260  energy(sigma->0) =     -926.00430260


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




 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 -71.6675       2 -71.6745       3 -71.2494       4 -71.7191       5 -71.3192
       6 -71.5238       7 -71.6675       8 -71.6745       9 -71.2494      10 -71.7191
      11 -71.3192      12 -71.5238      13 -71.6675      14 -71.6745      15 -71.2494
      16 -71.7191      17 -71.3192      18 -71.5238      19 -71.7557      20 -71.4437
      21 -71.4314      22 -71.6921      23 -71.5617      24 -71.2765      25 -71.7557
      26 -71.4437      27 -71.4314      28 -71.6921      29 -71.5617      30 -71.2765
      31 -71.7557      32 -71.4437      33 -71.4314      34 -71.6921      35 -71.5617
      36 -71.2764      37 -71.9063      38 -71.8666      39 -71.4674      40 -71.9703
      41 -71.6018      42 -71.7504      43 -71.9063      44 -71.8666      45 -71.4674
      46 -71.9703      47 -71.6019      48 -71.7504      49 -71.9063      50 -71.8666
      51 -71.4674      52 -71.9703      53 -71.6019      54 -71.7504      55 -71.9088
      56 -71.8524      57 -71.3750      58 -71.9613      59 -71.5855      60 -71.7128
      61 -71.9088      62 -71.8524      63 -71.3750      64 -71.9613      65 -71.5855
      66 -71.7128      67 -71.9088      68 -71.8524      69 -71.3750      70 -71.9613
      71 -71.5855      72 -71.7128      73 -71.4359      74 -71.3315      75 -68.7268
      76 -71.4584      77 -70.4580      78 -71.1313      79 -44.8462      80 -44.7604
      81 -43.9586      82 -44.8852      83 -44.4829      84 -44.6604      85 -44.8462
      86 -44.7604      87 -43.9586      88 -44.8852      89 -44.4829      90 -44.6604
      91 -44.8462      92 -44.7604      93 -43.9586      94 -44.8852      95 -44.4829
      96 -44.6604      97 -45.1268      98 -44.6854      99 -45.0911     100 -45.0695
     101 -44.6906     102 -44.9537     103 -45.1469     104 -44.9182     105 -44.7208
     106 -45.0653     107 -44.8281     108 -44.7156     109 -86.7501     110 -86.6959
     111 -86.2996     112 -86.8079     113 -86.4437     114 -86.5636     115 -86.7501
     116 -86.6959     117 -86.2996     118 -86.8079     119 -86.4437     120 -86.5636
     121 -86.7501     122 -86.6959     123 -86.2996     124 -86.8079     125 -86.4437
     126 -86.5636     127 -36.1698     128 -34.0683     129 -35.8390     130 -36.1726
     131 -36.0131
 
 
 
 E-fermi :   3.3520     XC(G=0): -10.0095     alpha+bet :-11.5571


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2616      2.00000
      2     -36.2421      2.00000
      3     -36.2000      2.00000
      4     -36.1886      2.00000
      5     -36.1840      2.00000
      6     -36.0779      2.00000
      7     -36.0349      2.00000
      8     -36.0129      2.00000
      9     -36.0102      2.00000
     10     -36.0102      2.00000
     11     -35.9729      2.00000
     12     -35.9704      2.00000
     13     -35.9704      2.00000
     14     -35.9529      2.00000
     15     -35.8892      2.00000
     16     -35.8865      2.00000
     17     -35.8865      2.00000
     18     -35.8441      2.00000
     19     -35.8436      2.00000
     20     -35.8005      2.00000
     21     -35.7996      2.00000
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    238      -2.8339      2.00000
    239      -2.8235      2.00000
    240      -2.7964      2.00000
    241      -2.7779      2.00000
    242      -2.7610      2.00000
    243      -2.7449      2.00000
    244      -2.7239      2.00000
    245      -2.7031      2.00000
    246      -2.6913      2.00000
    247      -2.6747      2.00000
    248      -2.6586      2.00000
    249      -2.6414      2.00000
    250      -2.6272      2.00000
    251      -2.6151      2.00000
    252      -2.6025      2.00000
    253      -2.5798      2.00000
    254      -2.5696      2.00000
    255      -2.5593      2.00000
    256      -2.5390      2.00000
    257      -2.5238      2.00000
    258      -2.4957      2.00000
    259      -2.4787      2.00000
    260      -2.4695      2.00000
    261      -2.4373      2.00000
    262      -2.4264      2.00000
    263      -2.3907      2.00000
    264      -2.3790      2.00000
    265      -2.3763      2.00000
    266      -2.3453      2.00000
    267      -2.2948      2.00000
    268      -2.2719      2.00000
    269      -2.2463      2.00000
    270      -2.2065      2.00000
    271      -2.1847      2.00000
    272      -2.1554      2.00000
    273      -2.0566      2.00000
    274      -1.9527      2.00000
    275      -1.5554      2.00000
    276      -1.2322      2.00000
    277      -1.1986      2.00000
    278      -1.1117      2.00000
    279      -1.0963      2.00000
    280      -1.0613      2.00000
    281      -1.0174      2.00000
    282      -0.9852      2.00000
    283      -0.9427      2.00000
    284      -0.9265      2.00000
    285      -0.8904      2.00000
    286      -0.8492      2.00000
    287      -0.8320      2.00000
    288      -0.8254      2.00000
    289      -0.8008      2.00000
    290      -0.7728      2.00000
    291      -0.7603      2.00000
    292      -0.7457      2.00000
    293      -0.7149      2.00000
    294      -0.6995      2.00000
    295      -0.6948      2.00000
    296      -0.6760      2.00000
    297      -0.6716      2.00000
    298      -0.6655      2.00000
    299      -0.6250      2.00000
    300      -0.6195      2.00000
    301      -0.6162      2.00000
    302      -0.5881      2.00000
    303      -0.5731      2.00000
    304      -0.5585      2.00000
    305      -0.5356      2.00000
    306      -0.5129      2.00000
    307      -0.4986      2.00000
    308      -0.4919      2.00000
    309      -0.4751      2.00000
    310      -0.4641      2.00000
    311      -0.4483      2.00000
    312      -0.4233      2.00000
    313      -0.4107      2.00000
    314      -0.4003      2.00000
    315      -0.3854      2.00000
    316      -0.3647      2.00000
    317      -0.3572      2.00000
    318      -0.3351      2.00000
    319      -0.3188      2.00000
    320      -0.3094      2.00000
    321      -0.3003      2.00000
    322      -0.2719      2.00000
    323      -0.2562      2.00000
    324      -0.2434      2.00000
    325      -0.2196      2.00000
    326      -0.2031      2.00000
    327      -0.1912      2.00000
    328      -0.1708      2.00000
    329      -0.1518      2.00000
    330      -0.1358      2.00000
    331      -0.1181      2.00000
    332      -0.0957      2.00000
    333      -0.0809      2.00000
    334      -0.0544      2.00000
    335      -0.0432      2.00000
    336      -0.0353      2.00000
    337      -0.0310      2.00000
    338       0.0019      2.00000
    339       0.0078      2.00000
    340       0.0300      2.00000
    341       0.0604      2.00000
    342       0.0850      2.00000
    343       0.1040      2.00000
    344       0.1146      2.00000
    345       0.1368      2.00000
    346       0.1486      2.00000
    347       0.1603      2.00000
    348       0.1676      2.00000
    349       0.2020      2.00000
    350       0.2150      2.00000
    351       0.2414      2.00000
    352       0.2858      2.00000
    353       0.3170      2.00000
    354       0.3262      2.00000
    355       0.3521      2.00000
    356       0.3877      2.00000
    357       0.4031      2.00000
    358       0.4328      2.00000
    359       0.4494      2.00000
    360       0.4794      2.00000
    361       0.5587      2.00000
    362       0.5801      2.00000
    363       0.6387      2.00000
    364       0.6560      2.00000
    365       0.6702      2.00000
    366       0.6838      2.00000
    367       0.7076      2.00000
    368       0.7826      2.00000
    369       0.8057      2.00000
    370       0.8381      2.00000
    371       0.8878      2.00000
    372       0.9285      2.00000
    373       0.9548      2.00000
    374       0.9580      2.00000
    375       0.9928      2.00000
    376       0.9978      2.00000
    377       1.0251      2.00000
    378       1.0375      2.00000
    379       1.0492      2.00000
    380       1.0842      2.00000
    381       1.0953      2.00000
    382       1.1254      2.00000
    383       1.1323      2.00000
    384       1.1479      2.00000
    385       1.1624      2.00000
    386       1.1796      2.00000
    387       1.1812      2.00000
    388       1.1972      2.00000
    389       1.2315      2.00000
    390       1.2472      2.00000
    391       1.2542      2.00000
    392       1.2720      2.00000
    393       1.2863      2.00000
    394       1.3007      2.00000
    395       1.3086      2.00000
    396       1.3319      2.00000
    397       1.3439      2.00000
    398       1.3502      2.00000
    399       1.3680      2.00000
    400       1.3792      2.00000
    401       1.3816      2.00000
    402       1.3972      2.00000
    403       1.4084      2.00000
    404       1.4242      2.00000
    405       1.4447      2.00000
    406       1.4596      2.00000
    407       1.4688      2.00000
    408       1.4769      2.00000
    409       1.4887      2.00000
    410       1.5057      2.00000
    411       1.5280      2.00000
    412       1.5436      2.00000
    413       1.5702      2.00000
    414       1.5891      2.00000
    415       1.6089      2.00000
    416       1.6249      2.00000
    417       1.6321      2.00000
    418       1.6437      2.00000
    419       1.6627      2.00000
    420       1.6739      2.00000
    421       1.6905      2.00000
    422       1.7197      2.00000
    423       1.7479      2.00000
    424       1.7546      2.00000
    425       1.8538      2.00000
    426       1.8709      2.00000
    427       1.8887      2.00000
    428       1.9196      2.00000
    429       1.9931      2.00000
    430       2.9205      2.00000
    431       2.9745      2.00000
    432       3.1076      2.00000
    433       7.5269      0.00000
    434       8.0165      0.00000
    435       8.0503      0.00000
    436       8.0841      0.00000
    437       8.2911      0.00000
    438       8.3169      0.00000
    439       8.3331      0.00000
    440       8.3599      0.00000
    441       8.3926      0.00000
    442       8.4469      0.00000
    443       8.4914      0.00000
    444       8.5004      0.00000
    445       8.5429      0.00000
    446       8.5613      0.00000
    447       8.6083      0.00000
    448       8.6278      0.00000
    449       8.6696      0.00000
    450       8.6901      0.00000
    451       8.7267      0.00000
    452       8.7605      0.00000
    453       8.7676      0.00000
    454       8.7800      0.00000
    455       8.7973      0.00000
    456       8.8060      0.00000
    457       8.8413      0.00000
    458       8.8479      0.00000
    459       8.8729      0.00000
    460       8.8769      0.00000
    461       8.9129      0.00000
    462       8.9461      0.00000
    463       8.9593      0.00000
    464       8.9796      0.00000
    465       9.0108      0.00000
    466       9.0170      0.00000
    467       9.0442      0.00000
    468       9.0717      0.00000
    469       9.0817      0.00000
    470       9.1012      0.00000
    471       9.1200      0.00000
    472       9.1265      0.00000
    473       9.1489      0.00000
    474       9.1687      0.00000
    475       9.1812      0.00000
    476       9.1894      0.00000
    477       9.2133      0.00000
    478       9.2267      0.00000
    479       9.2349      0.00000
    480       9.2434      0.00000
    481       9.2534      0.00000
    482       9.2597      0.00000
    483       9.2815      0.00000
    484       9.2884      0.00000
    485       9.2941      0.00000
    486       9.3096      0.00000
    487       9.3176      0.00000
    488       9.3396      0.00000
    489       9.3489      0.00000
    490       9.3526      0.00000
    491       9.3799      0.00000
    492       9.3970      0.00000
    493       9.4004      0.00000
    494       9.4201      0.00000
    495       9.4344      0.00000
    496       9.4595      0.00000
    497       9.4774      0.00000
    498       9.4849      0.00000
    499       9.5013      0.00000
    500       9.5126      0.00000
    501       9.5369      0.00000
    502       9.5491      0.00000
    503       9.5601      0.00000
    504       9.5704      0.00000
    505       9.5913      0.00000
    506       9.6180      0.00000
    507       9.6285      0.00000
    508       9.6537      0.00000
    509       9.6593      0.00000
    510       9.6728      0.00000
    511       9.6944      0.00000
    512       9.7137      0.00000
    513       9.7290      0.00000
    514       9.7466      0.00000
    515       9.7524      0.00000
    516       9.7752      0.00000
    517       9.7811      0.00000
    518       9.7953      0.00000
    519       9.8147      0.00000
    520       9.8218      0.00000
    521       9.8369      0.00000
    522       9.8453      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
 12.401 -15.106   0.022  -0.068  -0.043  -0.028   0.085   0.054
-15.106  18.423  -0.028   0.086   0.055   0.036  -0.109  -0.069
  0.022  -0.028  -8.600   0.026   0.020  10.355  -0.035  -0.027
 -0.068   0.086   0.026  -8.678  -0.053  -0.035  10.458   0.071
 -0.043   0.055   0.020  -0.053  -8.631  -0.027   0.071  10.396
 -0.028   0.036  10.355  -0.035  -0.027 -12.320   0.047   0.036
  0.085  -0.109  -0.035  10.458   0.071   0.047 -12.459  -0.095
  0.054  -0.069  -0.027   0.071  10.396   0.036  -0.095 -12.375
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.083   0.257   0.166  -0.036   0.112   0.073
  0.520   0.138  -0.078   0.239   0.154  -0.020   0.062   0.040
 -0.083  -0.078   2.209  -0.038  -0.043   0.262  -0.036  -0.031
  0.257   0.239  -0.038   2.376   0.112  -0.036   0.378   0.080
  0.166   0.154  -0.043   0.112   2.261  -0.030   0.080   0.306
 -0.036  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.112   0.062  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.306  -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    1.27: real time    1.27
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3154.02173  3154.02173  3154.02173
  Ewald  -16778.32867-16778.32007-15966.13806    -0.00583     0.00156     0.00169
  Hartree  5649.00702  5649.01249  5991.22880    -0.00373     0.00090     0.00044
  E(xc)   -4052.80379 -4052.80390 -4048.65667    -0.00013    -0.00000     0.00000
  Local   -2122.35204 -2122.36933 -3203.41346     0.00679    -0.00240    -0.00208
  n-local -2180.75431 -2180.75396 -2192.06476     0.00230     0.00006     0.00006
  augment  1163.42995  1163.43218  1162.80433    -0.00002    -0.00002    -0.00001
  Kinetic 15129.01388 15129.01315 15060.23218    -0.00056    -0.00010    -0.00016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.76623   -38.76772   -41.98591    -0.00119     0.00001    -0.00006
  in kB     -37.90845   -37.90991   -41.05689    -0.00116     0.00001    -0.00006
  external pressure =      -38.96 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.925E+02 0.770E+01 0.111E+03   -.110E+03 0.133E+01 -.139E+03   0.176E+02 -.903E+01 0.276E+02   0.254E-03 -.294E-03 -.213E-03
   0.937E+02 0.309E+01 0.104E+03   -.111E+03 0.658E+01 -.131E+03   0.169E+02 -.967E+01 0.266E+02   0.197E-03 -.162E-03 -.105E-03
   0.732E+02 -.302E+01 0.907E+02   -.885E+02 0.138E+02 -.118E+03   0.153E+02 -.107E+02 0.274E+02   0.124E-02 0.399E-03 -.208E-03
   -.895E+02 -.227E+01 -.100E+03   0.106E+03 -.810E+01 0.128E+03   -.165E+02 0.104E+02 -.276E+02   -.115E-02 -.218E-03 0.248E-03
   -.728E+02 -.991E+00 -.117E+03   0.889E+02 -.926E+01 0.145E+03   -.161E+02 0.102E+02 -.286E+02   -.125E-02 -.228E-03 0.830E-03
   -.834E+02 0.514E+01 -.947E+02   0.984E+02 -.165E+02 0.122E+03   -.150E+02 0.114E+02 -.271E+02   -.189E-02 -.419E-03 0.642E-03
   -.529E+02 0.762E+02 0.111E+03   0.539E+02 -.960E+02 -.139E+03   -.994E+00 0.198E+02 0.276E+02   0.127E-03 0.382E-03 -.191E-03
   -.495E+02 0.796E+02 0.104E+03   0.496E+02 -.991E+02 -.131E+03   -.949E-01 0.195E+02 0.266E+02   0.356E-04 0.258E-03 -.102E-03
   -.340E+02 0.649E+02 0.907E+02   0.324E+02 -.835E+02 -.118E+03   0.163E+01 0.186E+02 0.274E+02   -.959E-03 0.871E-03 -.207E-03
   0.467E+02 -.764E+02 -.100E+03   -.460E+02 0.958E+02 0.128E+03   -.714E+00 -.195E+02 -.276E+02   0.761E-03 -.886E-03 0.248E-03
   0.373E+02 -.625E+02 -.117E+03   -.364E+02 0.816E+02 0.145E+03   -.814E+00 -.191E+02 -.286E+02   0.826E-03 -.968E-03 0.832E-03
   0.373E+02 -.748E+02 -.947E+02   -.349E+02 0.935E+02 0.122E+03   -.235E+01 -.186E+02 -.271E+02   0.131E-02 -.143E-02 0.642E-03
   -.396E+02 -.839E+02 0.111E+03   0.562E+02 0.947E+02 -.139E+03   -.166E+02 -.108E+02 0.276E+02   -.384E-03 -.741E-04 -.210E-03
   -.442E+02 -.827E+02 0.104E+03   0.610E+02 0.925E+02 -.131E+03   -.168E+02 -.983E+01 0.266E+02   -.242E-03 -.986E-04 -.104E-03
   -.392E+02 -.619E+02 0.907E+02   0.562E+02 0.698E+02 -.118E+03   -.170E+02 -.792E+01 0.274E+02   -.275E-03 -.127E-02 -.209E-03
   0.428E+02 0.786E+02 -.100E+03   -.600E+02 -.877E+02 0.128E+03   0.172E+02 0.913E+01 -.276E+02   0.386E-03 0.111E-02 0.249E-03
   0.355E+02 0.635E+02 -.117E+03   -.525E+02 -.724E+02 0.145E+03   0.169E+02 0.884E+01 -.286E+02   0.429E-03 0.120E-02 0.832E-03
   0.462E+02 0.697E+02 -.947E+02   -.635E+02 -.770E+02 0.122E+03   0.173E+02 0.728E+01 -.271E+02   0.583E-03 0.185E-02 0.649E-03
   -.954E+02 -.521E+01 0.106E+03   0.113E+03 -.404E+01 -.133E+03   -.175E+02 0.926E+01 0.270E+02   -.212E-03 0.248E-03 0.404E-03
   -.951E+02 -.265E+01 0.993E+02   0.113E+03 -.685E+01 -.125E+03   -.175E+02 0.951E+01 0.260E+02   -.905E-04 0.523E-03 0.313E-03
   -.994E+02 -.960E+01 0.110E+03   0.118E+03 0.149E+01 -.138E+03   -.187E+02 0.811E+01 0.279E+02   0.574E-03 0.731E-03 0.881E-03
   0.900E+02 0.788E+00 -.973E+02   -.106E+03 0.970E+01 0.124E+03   0.164E+02 -.105E+02 -.271E+02   0.579E-03 0.125E-03 0.122E-03
   0.889E+02 0.370E+01 -.105E+03   -.106E+03 0.621E+01 0.133E+03   0.170E+02 -.991E+01 -.282E+02   0.855E-03 0.332E-03 -.439E-03
   0.982E+02 0.497E+01 -.109E+03   -.116E+03 0.420E+01 0.135E+03   0.180E+02 -.918E+01 -.259E+02   -.102E-02 -.527E-03 -.387E-03
   0.522E+02 -.800E+02 0.106E+03   -.530E+02 0.998E+02 -.133E+03   0.758E+00 -.198E+02 0.270E+02   -.110E-03 -.309E-03 0.403E-03
   0.498E+02 -.810E+02 0.993E+02   -.504E+02 0.101E+03 -.125E+03   0.511E+00 -.199E+02 0.260E+02   -.407E-03 -.336E-03 0.309E-03
   0.580E+02 -.813E+02 0.110E+03   -.604E+02 0.102E+03 -.138E+03   0.234E+01 -.203E+02 0.279E+02   -.924E-03 0.129E-03 0.887E-03
   -.457E+02 0.775E+02 -.973E+02   0.448E+02 -.970E+02 0.124E+03   0.881E+00 0.194E+02 -.271E+02   -.399E-03 0.450E-03 0.103E-03
   -.476E+02 0.751E+02 -.105E+03   0.476E+02 -.948E+02 0.133E+03   0.720E-01 0.197E+02 -.282E+02   -.715E-03 0.575E-03 -.438E-03
   -.534E+02 0.825E+02 -.109E+03   0.545E+02 -.103E+03 0.135E+03   -.106E+01 0.202E+02 -.259E+02   0.968E-03 -.618E-03 -.391E-03
   0.432E+02 0.852E+02 0.106E+03   -.600E+02 -.958E+02 -.133E+03   0.168E+02 0.106E+02 0.270E+02   0.321E-03 0.619E-04 0.404E-03
   0.452E+02 0.837E+02 0.993E+02   -.622E+02 -.941E+02 -.125E+03   0.170E+02 0.104E+02 0.260E+02   0.499E-03 -.183E-03 0.317E-03
   0.414E+02 0.909E+02 0.110E+03   -.578E+02 -.103E+03 -.138E+03   0.164E+02 0.122E+02 0.279E+02   0.344E-03 -.863E-03 0.880E-03
   -.443E+02 -.783E+02 -.973E+02   0.616E+02 0.873E+02 0.124E+03   -.173E+02 -.896E+01 -.271E+02   -.183E-03 -.565E-03 0.120E-03
   -.412E+02 -.788E+02 -.105E+03   0.583E+02 0.886E+02 0.133E+03   -.171E+02 -.979E+01 -.282E+02   -.140E-03 -.908E-03 -.439E-03
   -.448E+02 -.875E+02 -.109E+03   0.617E+02 0.985E+02 0.135E+03   -.170E+02 -.110E+02 -.259E+02   0.483E-04 0.115E-02 -.383E-03
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   -.631E+02 -.252E+02 0.295E+01   0.887E+02 0.447E+02 -.301E+01   -.256E+02 -.194E+02 0.707E-01   -.139E-03 0.331E-03 -.145E-03
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 -----------------------------------------------------------------------------------------------
   -.130E-04 0.154E-03 -.117E+03   0.223E-12 -.374E-12 -.426E-12   -.240E-04 -.161E-03 0.117E+03   0.423E-06 0.135E-06 0.228E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83646      0.67475      0.42997        -0.000242     -0.000804     -0.000639
      2.85368      0.69468      7.32796        -0.000549     -0.000940     -0.000373
      3.00952      0.73399     14.20259         0.006336      0.003003     -0.003510
      1.87945      7.55393      6.38362        -0.003229     -0.001661      0.001315
      1.85175      7.54936     13.28722        -0.005252     -0.002249      0.001711
      1.81715      7.51836     20.23397        -0.008642     -0.003106      0.003456
      7.54958      2.11906      0.42997         0.000831      0.000173     -0.000666
      7.52370      2.12402      7.32796         0.001096     -0.000024     -0.000396
      7.41174      2.23933     14.20259        -0.005760      0.003978     -0.003505
     -2.70555      6.12310      6.38362         0.003050     -0.001973      0.001312
     -2.68773      6.10139     13.28722         0.004582     -0.003425      0.001721
     -2.64358      6.08692     20.23397         0.007008     -0.005934      0.003454
      3.94220      5.47860      0.42997        -0.000575      0.000618     -0.000643
      3.95085      5.45372      7.32796        -0.000526      0.000957     -0.000399
      3.90697      5.29909     14.20259        -0.000573     -0.006983     -0.003496
      0.82610      2.86779      6.38362         0.000182      0.003632      0.001310
      0.83599      2.89407     13.28722         0.000671      0.005668      0.001723
      0.82643      2.93954     20.23397         0.001641      0.009033      0.003432
      1.93861      7.59371      3.88168         0.001340      0.001215      0.000280
      1.92812      7.59059     10.78330         0.002715      0.002780      0.001182
      2.00328      7.62962     17.74023         0.006252      0.003561      0.002490
      2.89714      0.72077      2.93294         0.001146      0.000710      0.000112
      2.87378      0.70355      9.83162         0.001253      0.001440      0.000634
      2.87275      0.66413     16.71226        -0.006864     -0.003221     -0.003094
     -2.76959      6.15444      3.88168        -0.001727      0.000552      0.000280
     -2.76163      6.14692     10.78330        -0.003770      0.000941      0.001214
     -2.83301      6.19249     17.74024        -0.006210      0.003635      0.002491
      7.47939      2.14860      2.93294        -0.001190      0.000618      0.000131
      7.50598      2.13699      9.83162        -0.001872      0.000364      0.000638
      7.54062      2.15581     16.71226         0.006224     -0.004334     -0.003093
      0.83097      2.79666      3.88168         0.000389     -0.001762      0.000283
      0.83350      2.80731     10.78330         0.001053     -0.003741      0.001184
      0.82973      2.72271     17.74023        -0.000044     -0.007195      0.002495
      3.95171      5.40303      2.93294         0.000046     -0.001346      0.000122
      3.94848      5.43188      9.83162         0.000620     -0.001807      0.000638
      3.91486      5.45248     16.71226         0.000637      0.007568     -0.003084
     -0.85270      4.03501      1.68234        -0.001618      0.001975      0.001606
     -0.84829      4.02947      8.56879        -0.001001      0.000420      0.001520
     -0.87489      4.07138     15.47144         0.001215     -0.000298     -0.000486
      5.62733      4.23846      5.13072         0.002036     -0.001500      0.001267
      5.63324      4.23242     12.02571         0.001959     -0.002872      0.000766
      5.61302      4.25173     18.97869         0.000320      0.000060      0.001217
      1.70800      5.51643      1.68234        -0.000891     -0.002382      0.001607
      1.71060      5.52303      8.56879         0.000138     -0.001078      0.001520
      1.68760      5.47904     15.47144        -0.000342      0.001192     -0.000481
      3.06787      2.75418      5.13072         0.000277      0.002516      0.001267
      3.07015      2.76231     12.02571         0.001505      0.003125      0.000756
      3.06353      2.73516     18.97869        -0.000221      0.000254      0.001218
     -0.85529      6.99336      1.68234         0.002502      0.000414      0.001609
     -0.86231      6.99232      8.56880         0.000862      0.000655      0.001520
     -0.81271      6.99440     15.47144        -0.000867     -0.000897     -0.000488
      5.63303      1.27976      5.13072        -0.002308     -0.001024      0.001268
      5.62484      1.27767     12.02571        -0.003457     -0.000255      0.000754
      5.65166      1.28551     18.97869        -0.000104     -0.000301      0.001217
      5.02082      1.03577      1.64439        -0.000887      0.000842     -0.000376
      5.01923      1.03250      8.56341        -0.000839      0.000510     -0.001751
      5.08531      1.03335     15.56508        -0.002623     -0.000422      0.006921
     -0.24581      7.23878      5.08999         0.000338     -0.000492     -0.003081
     -0.26149      7.23740     11.97168         0.000027     -0.000603     -0.003810
     -0.24700      7.25285     18.85490         0.000730      0.000766     -0.007048
      6.14475      3.83027      1.64439        -0.000306     -0.001188     -0.000378
      6.14837      3.83053      8.56341        -0.000027     -0.000979     -0.001743
      6.11459      3.88734     15.56509         0.001681     -0.002062      0.006915
     -1.36999      4.44015      5.08999         0.000256      0.000545     -0.003082
     -1.36096      4.42726     11.97168         0.000517      0.000318     -0.003803
     -1.38159      4.43207     18.85489        -0.001024      0.000252     -0.007049
      3.16268      3.40636      1.64439         0.001175      0.000347     -0.000375
      3.16064      3.40938      8.56341         0.000864      0.000465     -0.001746
      3.12833      3.35173     15.56509         0.000948      0.002482      0.006916
      1.61579      4.86589      5.08999        -0.000598     -0.000037     -0.003082
      1.62244      4.88016     11.97168        -0.000541      0.000269     -0.003804
      1.62859      4.85989     18.85489         0.000284     -0.000997     -0.007043
      4.77608      8.27241      1.90185        -0.000001     -0.000004     -0.000770
      0.00000      0.00000      8.79533        -0.000001     -0.000001     -0.002856
      9.55216      0.00000     15.14460        -0.000010      0.000003     -0.008780
     -0.00000      0.00000      5.36189        -0.000001      0.000002      0.002825
     -0.00000      0.00000     12.32186        -0.000001     -0.000003      0.003074
      0.00000      0.00000     19.33479        -0.000002     -0.000003      0.006890
      1.19682      2.08051      1.64120         0.002835      0.000273      0.000778
      1.19900      2.07580      8.59293         0.002377      0.000641      0.000414
      1.12585      1.89304     15.45012         0.002468      0.002517     -0.001384
      3.57921      6.19652      5.11885        -0.002553      0.000153     -0.000385
      3.59220      6.23375     12.07745        -0.001960      0.002096     -0.000928
      3.59996      6.22771     18.89631         0.000260     -0.001370     -0.000003
      2.37589      8.26862      1.64120        -0.001650      0.002319      0.000778
      7.15496      0.00047      8.59293        -0.001741      0.001739      0.000413
      7.34981      0.02850     15.45012        -0.003402      0.000878     -0.001373
      2.39621      0.00143      5.11885         0.001141     -0.002291     -0.000383
     -2.41860      8.26647     12.07745        -0.000839     -0.002753     -0.000935
      2.35883      0.00381     18.89632         0.001047      0.000908     -0.000008
     -3.57271      6.19568      1.64120        -0.001161     -0.002619      0.000775
      5.97427      6.19614      8.59293        -0.000633     -0.002379      0.000417
      5.85258      6.35088     15.45012         0.000935     -0.003392     -0.001384
      8.35282      2.07446      5.11885         0.001415      0.002140     -0.000386
     -1.17360      2.04461     12.07745         0.002798      0.000652     -0.000936
      8.36945      2.04090     18.89631        -0.001310      0.000456     -0.000009
     -0.00000      5.51494      6.85870         0.000000     -0.000001     -0.002141
      0.00000      5.51494     13.75836        -0.000002      0.000002     -0.004929
      0.00000      5.51493     20.63039        -0.000007      0.000007     -0.002343
      4.77608      2.75747      6.85146         0.000001     -0.000001     -0.000964
      4.77608      2.75747     13.78907         0.000004      0.000021      0.002104
      4.77608      2.75747     20.64485        -0.000012     -0.000003      0.001311
      4.77608      2.75747      3.39499        -0.000005     -0.000003     -0.001600
      4.77608      2.75747     10.34652        -0.000002      0.000003     -0.002708
      4.77608      2.75747     17.22564         0.000001      0.000009      0.003235
      0.00000      5.51494      3.36475         0.000002     -0.000000     -0.000006
      0.00000      5.51494     10.29777        -0.000001      0.000003     -0.002256
      0.00000      5.51494     17.14061         0.000000     -0.000000     -0.001681
      3.66932      0.24970      1.66881        -0.000026      0.001083      0.000577
      3.66578      0.25018      8.58026        -0.000188      0.000545     -0.000992
      3.73904      0.25321     15.48767        -0.001234     -0.000235      0.000467
      1.10624      8.02254      5.12231        -0.000710     -0.000142      0.000059
      1.08936      8.02031     12.02410        -0.001873     -0.000375      0.000015
      1.10961      8.02431     18.94223        -0.000584      0.000224      0.001324
      7.50125      3.05287      1.66881        -0.000910     -0.000511      0.000592
      7.50260      3.04957      8.58026        -0.000379     -0.000407     -0.000985
      7.46335      3.11150     15.48767         0.000805     -0.000949      0.000456
     -2.72477      5.21917      5.12231         0.000493     -0.000541      0.000061
     -2.71440      5.20567     12.02410         0.001250     -0.001422     -0.000018
     -2.72799      5.22121     18.94223         0.000086     -0.000619      0.001327
      3.15767      4.96983      1.66881         0.000935     -0.000534      0.000569
      3.15985      4.97266      8.58026         0.000549     -0.000134     -0.000980
      3.12584      4.90770     15.48767         0.000419      0.001178      0.000441
      1.61853      3.30310      5.12231         0.000216      0.000680      0.000053
      1.62504      3.31884     12.02410         0.000625      0.001821      0.000007
      1.61837      3.29930     18.94222         0.000512      0.000373      0.001348
      4.77608      8.27241      6.34071        -0.000000     -0.000001     -0.000367
     -0.00000      0.00000     13.34351        -0.000001      0.000000      0.004520
      9.55216      0.00000     20.31177         0.000002      0.000000      0.008059
      4.77608      8.27241      2.87982         0.000002      0.000001      0.000454
     -4.77608      8.27241      9.77548         0.000000      0.000001     -0.001800
 -----------------------------------------------------------------------------------
    total drift:                               -0.000037     -0.000007     -0.018851


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.00430260 eV

  energy  without entropy=     -926.00430260  energy(sigma->0) =     -926.00430260
 
 d Force = 0.1324336E-03[ 0.125E-03, 0.140E-03]  d Energy = 0.1352587E-03-0.283E-05
 d Force =-0.2407480E+00[-0.241E+00,-0.241E+00]  d Ewald  =-0.2407473E+00-0.779E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -38.76623     -0.00119     -0.00006
     -0.00119    -38.76772      0.00001
     -0.00006      0.00001    -41.98591
  FORCES: max atom, RMS     0.009812    0.003990
  FORCE total and by dimension    0.045663    0.009033
  Stress total and by dimension   69.054854   41.985906
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.402E-04   g(Stress)= 0.000E+00

 retain information from N=  8 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  39.3963
 eigenvalue spectrum of G is134.2377134.2377 16.7339 12.1452 12.1452  1.0421  2.3143  2.3143


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    8.84: real time    8.88
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    67161. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24636. 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):      153.378
                            User time (sec):      139.985
                          System time (sec):       13.393
                         Elapsed time (sec):      154.207
  
                   Maximum memory used (kb):      130840.
                   Average memory used (kb):           0.
  
                          Minor page faults:        71597
                          Major page faults:            0
                 Voluntary context switches:         4146
