 vasp.5.3.5 31Mar14 (build Feb 15 2017 00:18:04) complex                        
  
 executed on             LinuxIFC date 2017.08.14  18:49:40
 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  0.337  0.082  0.021- 108 1.55  89 2.39  78 2.46
   2  0.318  0.079  0.354- 109 1.55  87 2.37  79 2.53
   3  0.331  0.079  0.689- 110 1.55  88 2.41  80 2.43
   4  0.647  0.911  0.308- 111 1.55  85 2.35  81 2.56
   5  0.658  0.923  0.639- 112 1.54  86 2.36  82 2.46
   6  0.653  0.912  0.975- 113 1.55  84 2.34  83 2.53
   7  0.918  0.255  0.021- 114 1.55  95 2.39  84 2.46
   8  0.921  0.238  0.354- 115 1.55  93 2.37  85 2.53
   9  0.921  0.252  0.689- 116 1.55  94 2.41  86 2.43
  10  0.089  0.736  0.308- 117 1.55  91 2.35  87 2.56
  11  0.077  0.736  0.639- 118 1.54  92 2.36  88 2.46
  12  0.088  0.740  0.975- 119 1.55  90 2.34  89 2.53
  13  0.745  0.663  0.021- 120 1.55  83 2.39  90 2.46
  14  0.762  0.682  0.354- 121 1.55  81 2.37  91 2.53
  15  0.748  0.669  0.689- 122 1.55  82 2.41  92 2.43
  16  0.264  0.353  0.308- 123 1.55  79 2.35  93 2.56
  17  0.264  0.342  0.639- 124 1.54  80 2.36  94 2.46
  18  0.260  0.347  0.975- 125 1.55  78 2.34  95 2.53
  19  0.663  0.919  0.188- 111 1.55  84 2.40  81 2.45
  20  0.632  0.909  0.518- 112 1.56  85 2.27
  21  0.662  0.918  0.854- 113 1.55  86 2.40  83 2.47
  22  0.349  0.089  0.141- 108 1.55  87 2.33  78 2.53
  23  0.325  0.084  0.473- 109 1.54  88 2.44  79 2.48
  24  0.355  0.091  0.809- 110 1.55  89 2.34  80 2.55
  25  0.081  0.743  0.188- 117 1.55  90 2.40  87 2.45
  26  0.091  0.724  0.518- 118 1.56  91 2.27
  27  0.082  0.744  0.854- 119 1.55  92 2.40  89 2.47
  28  0.911  0.260  0.141- 114 1.55  93 2.33  84 2.53
  29  0.916  0.242  0.473- 115 1.54  94 2.44  85 2.48
  30  0.909  0.264  0.809- 116 1.55  95 2.34  86 2.55
  31  0.257  0.337  0.188- 123 1.55  78 2.40  93 2.45
  32  0.276  0.368  0.518- 124 1.56  79 2.27
  33  0.256  0.338  0.854- 125 1.55  80 2.40  95 2.47
  34  0.740  0.651  0.141- 120 1.55  81 2.33  90 2.53
  35  0.758  0.675  0.473- 121 1.54  82 2.44  91 2.48
  36  0.736  0.645  0.809- 122 1.55  83 2.34  92 2.55
  37  0.154  0.486  0.081- 114 1.55 105 2.39  98 2.46
  38  0.154  0.479  0.413- 115 1.55  96 2.46 106 2.54
  39  0.155  0.485  0.749- 116 1.55 107 2.40  97 2.42
  40  0.846  0.511  0.248- 117 1.55  99 2.38 102 2.46
  41  0.846  0.504  0.578- 118 1.54 103 2.35 100 2.41
  42  0.846  0.513  0.915- 119 1.55 101 2.39 104 2.47
  43  0.514  0.668  0.081- 120 1.55 105 2.39  98 2.46
  44  0.521  0.675  0.413- 121 1.55  96 2.46 106 2.54
  45  0.515  0.670  0.749- 122 1.55 107 2.40  97 2.42
  46  0.489  0.334  0.248- 123 1.55  99 2.38 102 2.46
  47  0.496  0.342  0.578- 124 1.54 103 2.35 100 2.41
  48  0.487  0.333  0.915- 125 1.55 101 2.39 104 2.47
  49  0.332  0.846  0.081- 108 1.55 105 2.39  98 2.46
  50  0.325  0.846  0.413- 109 1.55  96 2.46 106 2.54
  51  0.330  0.845  0.749- 110 1.55 107 2.40  97 2.42
  52  0.666  0.154  0.248- 111 1.55  99 2.38 102 2.46
  53  0.658  0.154  0.578- 112 1.54 103 2.35 100 2.41
  54  0.667  0.154  0.915- 113 1.55 101 2.39 104 2.47
  55  0.588  0.124  0.079- 108 1.56  84 2.37 101 2.46 102 2.46
  56  0.572  0.127  0.411- 109 1.57  85 2.30  99 2.43 103 2.50
  57  0.588  0.123  0.743- 110 1.56  86 2.40 100 2.44 104 2.50
  58  0.410  0.875  0.245- 111 1.56  87 2.36 105 2.45  96 2.48
  59  0.402  0.874  0.585- 112 1.55  97 2.43 106 2.46  88 2.48
  60  0.412  0.875  0.913- 113 1.56  89 2.37 107 2.45  98 2.46
  61  0.876  0.463  0.079- 114 1.56  90 2.37 101 2.46 102 2.46
  62  0.873  0.446  0.411- 115 1.57  91 2.30  99 2.43 103 2.50
  63  0.877  0.464  0.743- 116 1.56  92 2.40 100 2.44 104 2.50
  64  0.125  0.535  0.245- 117 1.56  93 2.36 105 2.45  96 2.48
  65  0.126  0.527  0.585- 118 1.55  97 2.43 106 2.46  94 2.48
  66  0.125  0.537  0.913- 119 1.56  95 2.37 107 2.45  98 2.46
  67  0.537  0.412  0.079- 120 1.56  78 2.37 101 2.46 102 2.46
  68  0.554  0.428  0.411- 121 1.57  79 2.30  99 2.43 103 2.50
  69  0.536  0.412  0.743- 122 1.56  80 2.40 100 2.44 104 2.50
  70  0.465  0.590  0.245- 123 1.56  81 2.36 105 2.45  96 2.48
  71  0.473  0.598  0.585- 124 1.55  97 2.43 106 2.46  82 2.48
  72  0.463  0.588  0.913- 125 1.56  83 2.37 107 2.45  98 2.46
  73  1.000  1.000  0.092- 128 0.98  90 2.41  84 2.41  78 2.41
  74  1.000  0.000  0.573-  88 2.17  94 2.17  82 2.17
  75  1.000  1.000  0.767- 129 0.98  92 2.39  86 2.39  80 2.39
  76  0.000  0.000  0.255- 126 0.98  93 2.39  87 2.39  81 2.39
  77  1.000  0.000  0.925- 127 0.98  95 2.41  89 2.41  83 2.41
  78  0.250  0.251  0.079-  18 2.34  67 2.37  31 2.40  73 2.41   1 2.46  22 2.53
  79  0.276  0.284  0.416-  32 2.27  68 2.30  16 2.35  23 2.48   2 2.53
  80  0.247  0.246  0.746-  17 2.36  75 2.39  33 2.40  69 2.40   3 2.43  24 2.55 110 3.06
  81  0.750  0.751  0.245-  34 2.33  70 2.36  14 2.37  76 2.39  19 2.45   4 2.56
  82  0.771  0.775  0.582-  74 2.17  15 2.41  35 2.44   5 2.46  71 2.48
  83  0.749  0.749  0.912-  36 2.34  72 2.37  13 2.39  77 2.41  21 2.47   6 2.53
  84  0.749  1.000  0.079-   6 2.34  55 2.37  19 2.40  73 2.41   7 2.46  28 2.53
  85  0.716  0.992  0.416-  20 2.27  56 2.30   4 2.35  29 2.48   8 2.53
  86  0.754  0.000  0.746-   5 2.36  75 2.39  21 2.40  57 2.40   9 2.43  30 2.55 116 3.06
  87  0.249  0.999  0.245-  22 2.33  58 2.36   2 2.37  76 2.39  25 2.45  10 2.56
  88  0.225  0.995  0.582-  74 2.17   3 2.41  23 2.44  11 2.46  59 2.48
  89  0.251  0.000  0.912-  24 2.34  60 2.37   1 2.39  77 2.41  27 2.47  12 2.53
  90  0.000  0.750  0.079-  12 2.34  61 2.37  25 2.40  73 2.41  13 2.46  34 2.53
  91  0.008  0.724  0.416-  26 2.27  62 2.30  10 2.35  35 2.48  14 2.53
  92  1.000  0.753  0.746-  11 2.36  75 2.39  27 2.40  63 2.40  15 2.43  36 2.55 122 3.06
  93  0.001  0.250  0.245-  28 2.33  64 2.36   8 2.37  76 2.39  31 2.45  16 2.56
  94  0.005  0.229  0.582-  74 2.17   9 2.41  29 2.44  17 2.46  65 2.48
  95  1.000  0.251  0.912-  30 2.34  66 2.37   7 2.39  77 2.41  33 2.47  18 2.53
  96  0.333  0.667  0.330-  38 2.46  50 2.46  44 2.46  70 2.48  64 2.48  58 2.48
  97  0.333  0.667  0.666-  51 2.42  45 2.42  39 2.42  71 2.43  65 2.43  59 2.43
  98  0.333  0.667  0.996-  72 2.46  66 2.46  60 2.46  49 2.46  43 2.46  37 2.46
  99  0.667  0.333  0.328-  52 2.38  46 2.38  40 2.38  68 2.43  62 2.43  56 2.43
 100  0.667  0.333  0.662-  47 2.41  41 2.41  53 2.41  57 2.44  63 2.44  69 2.44
 101  0.667  0.333  0.995-  54 2.39  48 2.39  42 2.39  55 2.46  67 2.46  61 2.46
 102  0.667  0.333  0.163-  40 2.46  46 2.46  52 2.46  55 2.46  61 2.46  67 2.46
 103  0.667  0.333  0.499-  41 2.35  47 2.35  53 2.35  56 2.50  62 2.50  68 2.50
 104  0.667  0.333  0.829-  42 2.47  48 2.47  54 2.47  63 2.50  57 2.50  69 2.50
 105  0.333  0.667  0.162-  43 2.39  49 2.39  37 2.39  58 2.45  70 2.45  64 2.45
 106  0.333  0.667  0.502-  59 2.46  71 2.46  65 2.46  44 2.54  38 2.54  50 2.54
 107  0.333  0.667  0.829-  51 2.40  45 2.40  39 2.40  72 2.45  60 2.45  66 2.45
 108  0.399  0.030  0.080-  49 1.55   1 1.55  22 1.55  55 1.56
 109  0.383  0.029  0.413-  23 1.54  50 1.55   2 1.55  56 1.57
 110  0.399  0.030  0.747-   3 1.55  51 1.55  24 1.55  57 1.56  80 3.06
 111  0.599  0.970  0.247-  52 1.55  19 1.55   4 1.55  58 1.56
 112  0.589  0.969  0.581-   5 1.54  53 1.54  59 1.55  20 1.56
 113  0.601  0.970  0.914-  54 1.55  21 1.55   6 1.55  60 1.56
 114  0.970  0.369  0.080-  37 1.55   7 1.55  28 1.55  61 1.56
 115  0.971  0.354  0.413-  29 1.54  38 1.55   8 1.55  62 1.57
 116  0.970  0.369  0.747-   9 1.55  39 1.55  30 1.55  63 1.56  86 3.06
 117  0.030  0.629  0.247-  40 1.55  25 1.55  10 1.55  64 1.56
 118  0.031  0.620  0.581-  11 1.54  41 1.54  65 1.55  26 1.56
 119  0.030  0.631  0.914-  42 1.55  27 1.55  12 1.55  66 1.56
 120  0.631  0.601  0.080-  43 1.55  13 1.55  34 1.55  67 1.56
 121  0.646  0.617  0.413-  35 1.54  44 1.55  14 1.55  68 1.57
 122  0.631  0.601  0.747-  15 1.55  45 1.55  36 1.55  69 1.56  92 3.06
 123  0.371  0.401  0.247-  46 1.55  31 1.55  16 1.55  70 1.56
 124  0.380  0.411  0.581-  17 1.54  47 1.54  71 1.55  32 1.56
 125  0.369  0.399  0.914-  48 1.55  33 1.55  18 1.55  72 1.56
 126  1.000  1.000  0.302-  76 0.98
 127  1.000  1.000  0.972-  77 0.98
 128  1.000  1.000  0.140-  73 0.98
 129  1.000  1.000  0.814-  75 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 =    129
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 573440
   max r-space proj   IRMAX =   7891   max aug-charges    IRDMAX=  16896
   dimension x,y,z NGX =    64 NGY =   64 NGZ =  140
   dimension x,y,z NGXF=   128 NGYF=  128 NGZF=  280
   support grid    NGXF=   128 NGYF=  128 NGZF=  280
   ions per type =              77  30  18   4
 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=   0.789E-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 =     856.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.70        85.71
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.318530  2.491661 23.654023  1.738522
  Thomas-Fermi vector in A             =   2.448493
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      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           94
 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) 
   0.33715523  0.08173741  0.02081996
   0.31786521  0.07948019  0.35385545
   0.33142654  0.07921119  0.68897022
   0.64749182  0.91137992  0.30843775
   0.65830102  0.92259047  0.63928322
   0.65251072  0.91223475  0.97472222
   0.91826307  0.25541638  0.02082008
   0.92052033  0.23838289  0.35385609
   0.92078895  0.25221427  0.68897055
   0.08861970  0.73611192  0.30843767
   0.07740876  0.73571229  0.63928295
   0.08776527  0.74027782  0.97472207
   0.74458273  0.66284679  0.02082015
   0.76161619  0.68213707  0.35385620
   0.74778530  0.66857406  0.68897067
   0.26388836  0.35250817  0.30843768
   0.26428892  0.34169603  0.63928269
   0.25972307  0.34748789  0.97472204
   0.66271397  0.91947107  0.18787043
   0.63240604  0.90856436  0.51832882
   0.66212346  0.91828403  0.85427208
   0.34850653  0.08867153  0.14116437
   0.32530198  0.08359594  0.47255769
   0.35473804  0.09119718  0.80905887
   0.08052789  0.74324306  0.18787036
   0.09143564  0.72384056  0.51832868
   0.08171541  0.74383921  0.85427193
   0.91132832  0.25983418  0.14116438
   0.91640172  0.24170747  0.47255842
   0.90880235  0.26354155  0.80905918
   0.25675694  0.33728462  0.18787041
   0.27615935  0.36759527  0.51832855
   0.25616053  0.33787616  0.85427187
   0.74016552  0.65149400  0.14116451
   0.75829270  0.67469450  0.47255848
   0.73645824  0.64525985  0.80905934
   0.15442870  0.48620335  0.08119792
   0.15434835  0.47913891  0.41297468
   0.15497362  0.48513538  0.74865590
   0.84556851  0.51112928  0.24802782
   0.84634477  0.50417147  0.57824927
   0.84571064  0.51280432  0.91464091
   0.51379578  0.66822481  0.08119809
   0.52085986  0.67520770  0.41297502
   0.51486602  0.66984012  0.74865630
   0.48887104  0.33444004  0.24802763
   0.49582994  0.34217435  0.57824847
   0.48719622  0.33290683  0.91464047
   0.33177597  0.84557137  0.08119786
   0.32479063  0.84565114  0.41297450
   0.33016271  0.84502684  0.74865597
   0.66555953  0.15443046  0.24802769
   0.65782795  0.15365593  0.57824904
   0.66709309  0.15428946  0.91464060
   0.58776981  0.12444351  0.07863272
   0.57217169  0.12660992  0.41107459
   0.58752208  0.12318025  0.74320297
   0.41035739  0.87523800  0.24470648
   0.40180701  0.87440901  0.58507819
   0.41203354  0.87496275  0.91264611
   0.87555688  0.46332559  0.07863254
   0.87338986  0.44556164  0.41107339
   0.87682068  0.46434206  0.74320242
   0.12476069  0.53511899  0.24470634
   0.12559241  0.52739946  0.58507915
   0.12503757  0.53707185  0.91264653
   0.53667422  0.41223110  0.07863265
   0.55443870  0.42782736  0.41107383
   0.53565663  0.41247874  0.74320252
   0.46488051  0.58964220  0.24470627
   0.47260113  0.59819321  0.58507890
   0.46292788  0.58796594  0.91264624
   0.99999999  0.99999970  0.09239825
   0.99999956  0.00000017  0.57324064
   0.99999934  0.99999921  0.76658938
   0.00000011  0.00000007  0.25528169
   0.99999986  0.00000016  0.92509306
   0.25045995  0.25052813  0.07898862
   0.27620850  0.28378220  0.41609049
   0.24665500  0.24634845  0.74581599
   0.74982084  0.75097266  0.24472571
   0.77086278  0.77547000  0.58200746
   0.74907946  0.74892556  0.91229770
   0.74947167  0.99993103  0.07898873
   0.71621803  0.99242609  0.41609063
   0.75365059  0.00030615  0.74581623
   0.24902726  0.99884832  0.24472540
   0.22452939  0.99539304  0.58200721
   0.25107435  0.00015476  0.91229751
   0.00006809  0.74954009  0.07898866
   0.00757400  0.72379215  0.41609058
   0.99969347  0.75334416  0.74581615
   0.00115174  0.25017874  0.24472554
   0.00460715  0.22913740  0.58200740
   0.99984546  0.25091998  0.91229761
   0.33333256  0.66666563  0.32950360
   0.33333488  0.66666841  0.66632453
   0.33333352  0.66666682  0.99624297
   0.66666572  0.33333217  0.32824721
   0.66666594  0.33333313  0.66162534
   0.66666596  0.33333268  0.99492156
   0.66666699  0.33333356  0.16254757
   0.66666855  0.33333422  0.49903258
   0.66666783  0.33333492  0.82887713
   0.33333326  0.66666680  0.16161237
   0.33333321  0.66666654  0.50177108
   0.33333329  0.66666693  0.82947441
   0.39926447  0.03045179  0.08020781
   0.38266092  0.02900463  0.41298498
   0.39921848  0.03032497  0.74718831
   0.59885552  0.96972870  0.24702591
   0.58926886  0.96905754  0.58097374
   0.60069077  0.96970551  0.91384743
   0.96954821  0.36881155  0.08020783
   0.97099482  0.35365584  0.41298510
   0.96967541  0.36889330  0.74718832
   0.03027030  0.62912672  0.24702587
   0.03094293  0.62021175  0.58097399
   0.03029459  0.63098611  0.91384757
   0.63118776  0.60073642  0.08020795
   0.64634371  0.61733820  0.41298534
   0.63110645  0.60078212  0.74718852
   0.37087346  0.40114408  0.24702581
   0.37978902  0.41073143  0.58097365
   0.36901418  0.39930873  0.91384736
   0.99999989  0.99999985  0.30235735
   0.99999972  0.99999973  0.97226816
   0.99999997  0.99999977  0.13958360
   0.99999997  0.99999932  0.81374256
 
 position of ions in cartesian coordinates  (Angst):
   2.83017524  0.67616537  0.43169253
   2.65669458  0.65749276  7.33703359
   2.78751931  0.65526744 14.28548775
   1.83212140  7.53930852  6.39531807
   1.88183006  7.63204677 13.25525025
   1.87597995  7.54637999 20.21042701
   7.55150393  2.11290902  0.43169502
   7.65441885  1.97200101  7.33704688
   7.59092501  2.08641987 14.28549465
  -2.66921892  6.08941975  6.39531638
  -2.77439881  6.08611378 13.25524469
  -2.69727725  6.12388178 20.21042404
   3.94656256  5.48334054  0.43169651
   4.01713701  5.64291758  7.33704924
   3.94980012  5.53071886 14.28549721
   0.83709634  2.91609216  6.39531669
   0.89256219  2.82664968 13.25523911
   0.82128610  2.87456232 20.21042326
   1.93888173  7.60624183  3.89540897
   1.70146697  7.51601704 10.74731503
   1.93891051  7.59642214 17.71294747
   2.90548671  0.73352723  2.92697981
   2.70807463  0.69153989  9.79827134
   2.95294844  0.75442047 16.77547196
  -2.78057196  6.14841140  3.89540747
  -2.58371161  5.98790596 10.74731224
  -2.77207590  6.15334303 17.71294442
   7.46416231  2.14945490  2.92698003
   7.59919882  1.99950331  9.79828644
   7.42232713  2.18012380 16.77547831
   0.84168472  2.79015672  3.89540841
   0.88225351  3.04089886 10.74730949
   0.83316247  2.79505020 17.71294328
   3.95859054  5.38942557  2.92698262
   4.02093684  5.58134963  9.79828775
   3.95295284  5.33785412 16.77548177
  -0.84701812  4.02207353  1.68360245
  -0.81404535  3.96363361  8.56284439
  -0.83671228  4.01323886 15.52304355
   5.63580930  4.22827103  5.14274539
   5.67645530  4.17071320 11.98973858
   5.62916678  4.24212762 18.96466816
   1.71636366  5.52782971  1.68360585
   1.75049007  5.58559507  8.56285132
   1.71887189  5.54119224 15.52305193
   3.07246080  2.76662522  5.14274151
   3.10199366  2.83060657 11.98972212
   3.06378548  2.75394181 18.96465895
  -0.86933907  6.99491317  1.68360119
  -0.93644506  6.99557303  8.56284057
  -0.88214843  6.99040857 15.52304497
   5.61995676  1.27751212  5.14274263
   5.54980272  1.27110486 11.98973395
   5.63527901  1.27634573 18.96466177
   5.02011724  1.02944775  1.63041407
   4.86077461  1.04736916  8.52344673
   5.02378427  1.01899755 15.40997947
  -0.26040713  7.24032770  5.07387889
  -0.33812237  7.23346997 12.13133320
  -0.24308171  7.23805075 18.92330680
   6.15057710  3.83281927  1.63041029
   6.21471930  3.68586865  8.52342195
   6.15779429  3.84122795 15.40996807
  -1.36403653  4.42672372  5.07387603
  -1.31922269  4.36286463 12.13135319
  -1.37071876  4.44287860 18.92331554
   3.15754813  3.41014476  1.63041269
   3.25274831  3.53916340  8.52343099
   3.14664524  3.41219331 15.40997018
   1.62443408  4.87776214  5.07387456
   1.65734235  4.94849955 12.13134788
   1.61378820  4.86389542 18.92330963
   4.77607960  8.27240764  1.91583609
   9.55215142  0.00000139 11.88588704
   4.77607569  8.27240364 15.89488619
   0.00000070  0.00000062  5.29315107
   9.55215434  0.00000134 19.18138885
   1.19589064  2.07247148  1.63779344
   1.28302081  2.34756271  8.62744931
   1.17950772  2.03789538 15.46415927
   3.57570182  6.21235386  5.07427761
   3.65969644  6.41500594 12.06766303
   3.57839710  6.19541941 18.91608270
   2.38332183  8.27183958  1.63779590
   2.10152208  8.20975564  8.62745225
   7.19752611  0.00253263 15.46416423
  -2.39183043  8.26288302  5.07427115
  -2.60933519  8.23429946 12.06765795
   2.39756231  0.00128020 18.91607881
  -3.57921167  6.20050303  1.63779437
  -3.38453991  5.98750555  8.62745118
   5.95119778  6.23197187 15.46416265
  -1.18387163  2.06958114  5.07427414
  -1.05036995  1.89551854 12.06766181
   8.35226683  2.07571299 18.91608077
  -0.00000244  5.51493154  6.83210901
   0.00000646  5.51495448 13.81593952
   0.00000108  5.51494138 20.65665009
   4.77607477  2.75746041  6.80605833
   4.77607226  2.75746839 13.71850407
   4.77607459  2.75746468 20.62925141
   4.77608023  2.75747192  3.37035088
   4.77609197  2.75747735 10.34721618
   4.77608173  2.75748316 17.18639473
  -0.00000135  5.51494118  3.35095981
  -0.00000055  5.51493908 10.40399773
  -0.00000169  5.51494230 17.19877895
   3.66839654  0.25190973  1.66307289
   3.51670864  0.23993817  8.56305795
   3.66856291  0.25086061 15.49261368
   1.08886150  8.02199352  5.12197118
   1.00049367  8.01644145 12.04622942
   1.10650284  8.02180172 18.94821567
   7.49980342  3.05096039  1.66307328
   7.58600644  2.92558615  8.56306036
   7.50062795  3.05163664 15.49261395
  -2.71561179  5.20439427  5.12197041
  -2.66660808  5.13064594 12.04623446
  -2.72426039  5.21977589 18.94821866
   3.16004003  4.96953809  1.66307571
   3.22552073  5.10687477  8.56306530
   3.15904516  4.96991611 15.49261808
   1.62674580  3.31842839  5.12196919
   1.66611869  3.39773882 12.04622749
   1.61775144  3.30324562 18.94821414
   4.77607790  8.27240892  6.26924367
   4.77607687  8.27240793 20.15954330
   4.77607901  8.27240824  2.89420325
   4.77608115  8.27240452 16.87258624
 


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


 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   :      60751.30 KBytes
  max/ min on nodes  :       5674.30       4739.61


 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    66822. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24297. 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     856.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          915
 Maximum index for augmentation-charges          706 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.68: real time    1.69
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.72: real time    1.73

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.7929476E+04  (-0.3887032E+05)
 number of electron     856.0000000 magnetization 
 augmentation part      856.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -16593.75999893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3511.82254917
  PAW double counting   =     51591.48171708   -51282.52252593
  entropy T*S    EENTRO =        -0.03356254
  eigenvalues    EBANDS =      -581.75323646
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      7929.47555320 eV

  energy without entropy =     7929.50911574  energy(sigma->0) =     7929.49233447


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




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


     EDDAV:  cpu time    2.10: real time    2.11
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.11: real time    2.12

 eigenvalue-minimisations  :  5364
 total energy-change (2. order) :-0.8255743E+04  (-0.8034474E+04)
 number of electron     856.0000000 magnetization 
 augmentation part      856.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -16593.75999893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3511.82254917
  PAW double counting   =     51591.48171708   -51282.52252593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8837.52995651
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -326.26760431 eV

  energy without entropy =     -326.26760431  energy(sigma->0) =     -326.26760431


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




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


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

 eigenvalue-minimisations  :  5166
 total energy-change (2. order) :-0.6681812E+03  (-0.6656450E+03)
 number of electron     856.0000000 magnetization 
 augmentation part      856.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -16593.75999893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3511.82254917
  PAW double counting   =     51591.48171708   -51282.52252593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9505.71116915
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -994.44881695 eV

  energy without entropy =     -994.44881695  energy(sigma->0) =     -994.44881695


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




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


     EDDAV:  cpu time    2.76: real time    2.76
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.76: real time    2.77

 eigenvalue-minimisations  :  7128
 total energy-change (2. order) :-0.2942728E+02  (-0.2939026E+02)
 number of electron     856.0000000 magnetization 
 augmentation part      856.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -16593.75999893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3511.82254917
  PAW double counting   =     51591.48171708   -51282.52252593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9535.13844556
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =     -1023.87609336 eV

  energy without entropy =    -1023.87609336  energy(sigma->0) =    -1023.87609336


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




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


     EDDAV:  cpu time    2.55: real time    2.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.60: real time    2.61

 eigenvalue-minimisations  :  6660
 total energy-change (2. order) :-0.1829610E+01  (-0.1829326E+01)
 number of electron     855.9999971 magnetization 
 augmentation part      134.2811705 magnetization 

 Broyden mixing:
  rms(total) = 0.10142E+02    rms(broyden)= 0.10138E+02
  rms(prec ) = 0.10494E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -16593.75999893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3511.82254917
  PAW double counting   =     51591.48171708   -51282.52252593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9536.96805508
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.70570288 eV

  energy without entropy =    -1025.70570288  energy(sigma->0) =    -1025.70570288


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




----------------------------------------- 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) : 0.1065461E+03  (-0.5695379E+02)
 number of electron     855.9999972 magnetization 
 augmentation part      124.3970028 magnetization 

 Broyden mixing:
  rms(total) = 0.43933E+01    rms(broyden)= 0.43918E+01
  rms(prec ) = 0.44370E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2783
  1.2783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -17656.14001085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3588.70320554
  PAW double counting   =     69221.73183817   -69063.09308292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8294.60214412
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -919.15958337 eV

  energy without entropy =     -919.15958337  energy(sigma->0) =     -919.15958337


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




----------------------------------------- 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    0.98: real time    0.98
    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    1.52: real time    1.53

 eigenvalue-minimisations  :  5600
 total energy-change (2. order) : 0.9096126E+00  (-0.2910926E+01)
 number of electron     855.9999975 magnetization 
 augmentation part      122.5004026 magnetization 

 Broyden mixing:
  rms(total) = 0.18950E+01    rms(broyden)= 0.18947E+01
  rms(prec ) = 0.19250E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5839
  1.1590  2.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -17746.65834678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3595.92632185
  PAW double counting   =     86392.61642617   -86321.35173935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8123.02324347
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.24997077 eV

  energy without entropy =     -918.24997077  energy(sigma->0) =     -918.24997077


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




----------------------------------------- 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    0.82: 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  :  4640
 total energy-change (2. order) : 0.2713016E+00  (-0.1024065E+01)
 number of electron     855.9999973 magnetization 
 augmentation part      123.0908653 magnetization 

 Broyden mixing:
  rms(total) = 0.36932E+00    rms(broyden)= 0.36919E+00
  rms(prec ) = 0.39605E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3842
  2.2085  0.9720  0.9720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -17682.33223402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3591.89320611
  PAW double counting   =     99568.26989929   -99557.18825718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8122.86189415
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.97866913 eV

  energy without entropy =     -917.97866913  energy(sigma->0) =     -917.97866913


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




----------------------------------------- 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    0.95: 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  :  5377
 total energy-change (2. order) : 0.2560406E+00  (-0.1096961E+00)
 number of electron     855.9999974 magnetization 
 augmentation part      122.7127979 magnetization 

 Broyden mixing:
  rms(total) = 0.13411E+00    rms(broyden)= 0.13408E+00
  rms(prec ) = 0.14770E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4356
  2.3523  1.2618  1.2618  0.8665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -17733.63322774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3595.55689218
  PAW double counting   =    101632.70568971  -101631.16017932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8065.43241414
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.72262850 eV

  energy without entropy =     -917.72262850  energy(sigma->0) =     -917.72262850


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




----------------------------------------- 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    1.02: real time    1.03
    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    1.56: real time    1.57

 eigenvalue-minimisations  :  5947
 total energy-change (2. order) :-0.7335247E-01  (-0.8811533E-01)
 number of electron     855.9999974 magnetization 
 augmentation part      122.2906151 magnetization 

 Broyden mixing:
  rms(total) = 0.12153E+00    rms(broyden)= 0.12144E+00
  rms(prec ) = 0.12757E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5319
  2.3340  2.3340  1.0710  1.0710  0.8496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -17771.54993223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3598.12952154
  PAW double counting   =    102352.35228327  -102353.30610323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.66236113
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.79598097 eV

  energy without entropy =     -917.79598097  energy(sigma->0) =     -917.79598097


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




----------------------------------------- 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    1.04: real time    1.04
    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    1.58: real time    1.59

 eigenvalue-minimisations  :  5963
 total energy-change (2. order) :-0.5492442E-02  (-0.2684910E-01)
 number of electron     855.9999974 magnetization 
 augmentation part      122.3460164 magnetization 

 Broyden mixing:
  rms(total) = 0.29803E-01    rms(broyden)= 0.29758E-01
  rms(prec ) = 0.33082E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5586
  2.6351  2.6351  1.2180  1.0156  1.0156  0.8323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -17761.39796648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.18639031
  PAW double counting   =    101826.62686422  -101824.30980932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.14756295
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.80147341 eV

  energy without entropy =     -917.80147341  energy(sigma->0) =     -917.80147341


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.16: real time    1.16
    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    1.70: real time    1.71

 eigenvalue-minimisations  :  6681
 total energy-change (2. order) :-0.6143969E-02  (-0.6249620E-02)
 number of electron     855.9999974 magnetization 
 augmentation part      122.2688837 magnetization 

 Broyden mixing:
  rms(total) = 0.20316E-01    rms(broyden)= 0.20310E-01
  rms(prec ) = 0.21406E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6861
  2.8874  2.8874  2.2566  0.9845  0.9845  0.9904  0.8122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -17768.77890098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.59038568
  PAW double counting   =    101818.83728022  -101815.07355557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8034.62343754
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.80761738 eV

  energy without entropy =     -917.80761738  energy(sigma->0) =     -917.80761738


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




----------------------------------------- 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    1.24
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.78: real time    1.79

 eigenvalue-minimisations  :  7262
 total energy-change (2. order) :-0.2089518E-02  (-0.2275838E-02)
 number of electron     855.9999974 magnetization 
 augmentation part      122.2142572 magnetization 

 Broyden mixing:
  rms(total) = 0.51089E-02    rms(broyden)= 0.50965E-02
  rms(prec ) = 0.54846E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6761
  3.6852  2.5071  2.4550  0.9803  0.9803  0.8038  0.9984  0.9984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -17772.92966177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.81054669
  PAW double counting   =    101932.37648715  -101927.25643241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8032.05125736
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.80970690 eV

  energy without entropy =     -917.80970690  energy(sigma->0) =     -917.80970690


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




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

 eigenvalue-minimisations  :  7459
 total energy-change (2. order) :-0.8231674E-03  (-0.8629807E-03)
 number of electron     855.9999974 magnetization 
 augmentation part      122.1865075 magnetization 

 Broyden mixing:
  rms(total) = 0.35125E-02    rms(broyden)= 0.35047E-02
  rms(prec ) = 0.36885E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7058
  4.3869  2.7738  2.3450  1.2453  0.9909  0.9909  0.9249  0.9249  0.7694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -17774.33380355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.88750309
  PAW double counting   =    101954.85400459  -101949.29249934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8031.16634567
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.81053007 eV

  energy without entropy =     -917.81053007  energy(sigma->0) =     -917.81053007


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




----------------------------------------- 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  :  7443
 total energy-change (2. order) :-0.2315325E-03  (-0.2420019E-03)
 number of electron     855.9999974 magnetization 
 augmentation part      122.1779032 magnetization 

 Broyden mixing:
  rms(total) = 0.11699E-02    rms(broyden)= 0.11659E-02
  rms(prec ) = 0.12269E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7192
  4.3366  2.8675  2.3414  1.9225  0.9859  0.9859  1.0648  0.9636  0.9636  0.7609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -17774.50242245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.88188549
  PAW double counting   =    101953.51313514  -101947.47102657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8031.47294402
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.81076160 eV

  energy without entropy =     -917.81076160  energy(sigma->0) =     -917.81076160


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.25: real time    1.25
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.79: real time    1.80

 eigenvalue-minimisations  :  7314
 total energy-change (2. order) :-0.9641521E-04  (-0.1030116E-03)
 number of electron     855.9999974 magnetization 
 augmentation part      122.1705071 magnetization 

 Broyden mixing:
  rms(total) = 0.14769E-02    rms(broyden)= 0.14752E-02
  rms(prec ) = 0.15392E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7514
  4.8638  2.9525  2.3261  2.3261  1.4930  0.9844  0.9844  0.9599  0.9599  0.7976
  0.6180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -17774.40513770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.87681652
  PAW double counting   =    101958.11577391  -101951.99960022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8031.63932134
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.81085802 eV

  energy without entropy =     -917.81085802  energy(sigma->0) =     -917.81085802


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




----------------------------------------- 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    1.24: real time    1.24
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.78: real time    1.79

 eigenvalue-minimisations  :  7264
 total energy-change (2. order) :-0.2389333E-04  (-0.2302794E-04)
 number of electron     855.9999974 magnetization 
 augmentation part      122.1673374 magnetization 

 Broyden mixing:
  rms(total) = 0.57732E-03    rms(broyden)= 0.57643E-03
  rms(prec ) = 0.61678E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7807
  4.9643  3.1588  2.7157  2.3626  1.8083  0.9820  0.9820  0.9933  0.9933  0.9455
  0.7998  0.6626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -17774.48105949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.87876068
  PAW double counting   =    101959.89525451  -101953.62713565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8031.71731277
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.81088191 eV

  energy without entropy =     -917.81088191  energy(sigma->0) =     -917.81088191


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




----------------------------------------- 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    1.21: real time    1.21
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.74: real time    1.75

 eigenvalue-minimisations  :  6871
 total energy-change (2. order) :-0.1072144E-04  (-0.9227363E-05)
 number of electron     855.9999974 magnetization 
 augmentation part      122.1651077 magnetization 

 Broyden mixing:
  rms(total) = 0.54004E-03    rms(broyden)= 0.53961E-03
  rms(prec ) = 0.57480E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7953
  4.9406  3.6187  2.8493  2.3596  2.0159  1.2623  0.9887  0.9887  1.0533  0.9251
  0.9251  0.7881  0.6239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -17774.57000165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.88513976
  PAW double counting   =    101961.14835914  -101954.83145935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8031.68354133
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.81089263 eV

  energy without entropy =     -917.81089263  energy(sigma->0) =     -917.81089263


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




----------------------------------------- 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    1.11: 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    1.66: real time    1.66

 eigenvalue-minimisations  :  6121
 total energy-change (2. order) :-0.3949710E-05  (-0.2554195E-05)
 number of electron     855.9999974 magnetization 
 augmentation part      122.1645031 magnetization 

 Broyden mixing:
  rms(total) = 0.22371E-03    rms(broyden)= 0.22351E-03
  rms(prec ) = 0.23797E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7740
  5.3402  3.7820  2.7952  2.3277  2.1272  1.3906  0.9899  0.9899  1.0326  0.9376
  0.9376  0.8035  0.7517  0.6299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -17774.57143080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.88480154
  PAW double counting   =    101960.48753273  -101954.14409313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8031.70831772
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.81089658 eV

  energy without entropy =     -917.81089658  energy(sigma->0) =     -917.81089658


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




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


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

 eigenvalue-minimisations  :  4475
 total energy-change (2. order) :-0.2147499E-05  (-0.1219357E-05)
 number of electron     855.9999974 magnetization 
 augmentation part      122.1643697 magnetization 

 Broyden mixing:
  rms(total) = 0.83073E-04    rms(broyden)= 0.82874E-04
  rms(prec ) = 0.87600E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7268
  5.2643  3.8958  2.8118  2.2527  2.2527  1.3730  1.0315  0.9851  0.9851  0.9853
  0.9853  0.8122  0.8135  0.8135  0.6400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -17774.56870295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.88410274
  PAW double counting   =    101960.67522127  -101954.30996478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8031.73216582
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.81089873 eV

  energy without entropy =     -917.81089873  energy(sigma->0) =     -917.81089873


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




----------------------------------------- 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    0.83: real time    0.83
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.33

 eigenvalue-minimisations  :  4182
 total energy-change (2. order) :-0.4845642E-06  (-0.8281183E-06)
 number of electron     855.9999974 magnetization 
 augmentation part      122.1643697 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48516.29164848
  -Hartree energ DENC   =    -17774.55899267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.88353689
  PAW double counting   =    101960.80068577  -101954.43852969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8031.73821033
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.81089921 eV

  energy without entropy =     -917.81089921  energy(sigma->0) =     -917.81089921


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




 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 -71.6017       2 -71.9210       3 -71.2571       4 -71.7908       5 -71.2648
       6 -71.4610       7 -71.6017       8 -71.9210       9 -71.2571      10 -71.7907
      11 -71.2648      12 -71.4610      13 -71.6017      14 -71.9210      15 -71.2571
      16 -71.7908      17 -71.2648      18 -71.4609      19 -71.7755      20 -71.4315
      21 -71.4195      22 -71.6481      23 -71.7775      24 -71.3036      25 -71.7754
      26 -71.4315      27 -71.4195      28 -71.6481      29 -71.7775      30 -71.3036
      31 -71.7754      32 -71.4315      33 -71.4195      34 -71.6481      35 -71.7775
      36 -71.3036      37 -71.8618      38 -72.1090      39 -71.5583      40 -72.0234
      41 -71.5469      42 -71.6645      43 -71.8618      44 -72.1089      45 -71.5583
      46 -72.0234      47 -71.5469      48 -71.6645      49 -71.8618      50 -72.1089
      51 -71.5583      52 -72.0234      53 -71.5469      54 -71.6645      55 -71.8377
      56 -72.2250      57 -71.5094      58 -71.9975      59 -71.4082      60 -71.6636
      61 -71.8377      62 -72.2250      63 -71.5094      64 -71.9975      65 -71.4082
      66 -71.6636      67 -71.8377      68 -72.2250      69 -71.5094      70 -71.9975
      71 -71.4082      72 -71.6636      73 -71.3286      74 -68.5422      75 -70.8844
      76 -71.6143      77 -71.1794      78 -44.7475      79 -45.2919      80 -44.4411
      81 -44.8750      82 -43.7941      83 -44.5777      84 -44.7475      85 -45.2919
      86 -44.4411      87 -44.8750      88 -43.7941      89 -44.5777      90 -44.7475
      91 -45.2919      92 -44.4411      93 -44.8750      94 -43.7941      95 -44.5777
      96 -45.3009      97 -44.6038      98 -44.9576      99 -45.2028     100 -44.6547
     101 -44.8591     102 -45.1331     103 -45.0098     104 -44.8410     105 -45.0343
     106 -44.9296     107 -44.7207     108 -86.6683     109 -86.9313     110 -86.3404
     111 -86.8231     112 -86.3373     113 -86.4828     114 -86.6683     115 -86.9313
     116 -86.3404     117 -86.8231     118 -86.3373     119 -86.4828     120 -86.6683
     121 -86.9313     122 -86.3404     123 -86.8231     124 -86.3373     125 -86.4828
     126 -36.4589     127 -35.9185     128 -36.0548     129 -35.5677
 
 
 
 E-fermi :   3.5463     XC(G=0):  -9.9362     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4231      2.00000
      2     -36.4218      2.00000
      3     -36.4218      2.00000
      4     -36.4093      2.00000
      5     -36.3316      2.00000
      6     -36.2432      2.00000
      7     -36.1579      2.00000
      8     -36.1329      2.00000
      9     -36.0690      2.00000
     10     -36.0412      2.00000
     11     -36.0055      2.00000
     12     -36.0026      2.00000
     13     -36.0025      2.00000
     14     -35.9827      2.00000
     15     -35.9450      2.00000
     16     -35.8738      2.00000
     17     -35.8711      2.00000
     18     -35.8711      2.00000
     19     -35.8438      2.00000
     20     -35.7755      2.00000
     21     -35.7265      2.00000
     22     -35.7037      2.00000
     23     -35.7010      2.00000
     24     -35.7010      2.00000
     25     -35.5638      2.00000
     26     -35.5606      2.00000
     27     -35.5606      2.00000
     28     -34.9472      2.00000
     29     -34.9374      2.00000
     30     -34.9374      2.00000
     31     -18.6468      2.00000
     32     -18.6468      2.00000
     33     -18.6448      2.00000
     34     -18.5696      2.00000
     35     -18.5178      2.00000
     36     -18.5178      2.00000
     37     -18.4112      2.00000
     38     -18.3516      2.00000
     39     -18.3515      2.00000
     40     -18.2359      2.00000
     41     -18.1740      2.00000
     42     -18.1740      2.00000
     43     -18.1715      2.00000
     44     -18.1048      2.00000
     45     -18.1048      2.00000
     46     -18.0597      2.00000
     47     -17.9864      2.00000
     48     -17.9864      2.00000
     49     -17.8114      2.00000
     50     -17.7199      2.00000
     51     -17.7097      2.00000
     52     -17.7097      2.00000
     53     -17.6361      2.00000
     54     -17.5826      2.00000
     55     -17.5512      2.00000
     56     -17.5512      2.00000
     57     -17.4969      2.00000
     58     -17.4922      2.00000
     59     -17.4922      2.00000
     60     -17.4530      2.00000
     61     -17.4513      2.00000
     62     -17.4513      2.00000
     63     -17.4245      2.00000
     64     -17.3825      2.00000
     65     -17.3787      2.00000
     66     -17.3787      2.00000
     67     -17.3506      2.00000
     68     -17.3081      2.00000
     69     -17.3080      2.00000
     70     -17.2850      2.00000
     71     -17.2850      2.00000
     72     -17.2743      2.00000
     73     -17.2536      2.00000
     74     -17.2535      2.00000
     75     -17.2209      2.00000
     76     -17.2127      2.00000
     77     -17.2127      2.00000
     78     -17.1941      2.00000
     79     -17.1669      2.00000
     80     -17.1669      2.00000
     81     -17.1381      2.00000
     82     -17.1292      2.00000
     83     -17.1292      2.00000
     84     -17.1129      2.00000
     85     -17.1052      2.00000
     86     -17.1052      2.00000
     87     -17.0757      2.00000
     88     -17.0700      2.00000
     89     -17.0700      2.00000
     90     -17.0527      2.00000
     91     -17.0527      2.00000
     92     -17.0469      2.00000
     93     -17.0283      2.00000
     94     -17.0196      2.00000
     95     -17.0196      2.00000
     96     -17.0004      2.00000
     97     -16.9758      2.00000
     98     -16.9758      2.00000
     99     -16.9657      2.00000
    100     -16.9554      2.00000
    101     -16.9554      2.00000
    102     -16.9326      2.00000
    103     -16.9326      2.00000
    104     -16.9063      2.00000
    105     -16.9063      2.00000
    106     -16.9057      2.00000
    107     -16.8703      2.00000
    108     -16.8589      2.00000
    109     -16.8589      2.00000
    110     -16.8277      2.00000
    111     -16.8204      2.00000
    112     -16.8204      2.00000
    113     -16.8095      2.00000
    114     -16.7956      2.00000
    115     -16.7956      2.00000
    116     -16.7679      2.00000
    117     -16.7523      2.00000
    118     -16.7523      2.00000
    119     -16.7170      2.00000
    120     -16.6813      2.00000
    121     -16.6813      2.00000
    122     -16.6704      2.00000
    123     -16.6704      2.00000
    124     -16.6087      2.00000
    125     -16.6048      2.00000
    126     -16.6048      2.00000
    127     -16.5560      2.00000
    128     -16.4807      2.00000
    129     -16.4807      2.00000
    130     -16.2996      2.00000
    131     -16.2027      2.00000
    132     -16.2027      2.00000
    133     -16.1836      2.00000
    134     -16.1527      2.00000
    135     -16.1527      2.00000
    136     -16.1093      2.00000
    137     -15.9545      2.00000
    138     -15.9545      2.00000
    139     -15.8199      2.00000
    140     -15.7747      2.00000
    141     -15.7747      2.00000
    142     -15.7018      2.00000
    143     -15.7018      2.00000
    144     -15.6519      2.00000
    145     -15.6070      2.00000
    146     -15.5983      2.00000
    147     -15.5983      2.00000
    148     -15.5303      2.00000
    149     -15.5303      2.00000
    150     -15.4862      2.00000
    151     -15.4822      2.00000
    152     -15.4548      2.00000
    153     -15.4548      2.00000
    154     -15.4409      2.00000
    155     -15.4325      2.00000
    156     -15.4325      2.00000
    157     -15.4136      2.00000
    158     -15.3863      2.00000
    159     -15.3863      2.00000
    160     -15.3308      2.00000
    161     -15.3308      2.00000
    162     -15.3213      2.00000
    163     -15.3051      2.00000
    164     -15.2769      2.00000
    165     -15.2768      2.00000
    166     -15.2582      2.00000
    167     -15.2364      2.00000
    168     -15.2364      2.00000
    169     -15.1848      2.00000
    170     -15.1848      2.00000
    171     -15.1668      2.00000
    172     -15.1441      2.00000
    173     -15.1441      2.00000
    174     -15.1354      2.00000
    175     -15.1317      2.00000
    176     -15.0955      2.00000
    177     -15.0955      2.00000
    178     -15.0891      2.00000
    179     -15.0521      2.00000
    180     -15.0521      2.00000
    181     -15.0179      2.00000
    182     -14.9938      2.00000
    183     -14.9645      2.00000
    184     -14.9645      2.00000
    185     -14.9519      2.00000
    186     -14.9481      2.00000
    187     -14.9481      2.00000
    188     -14.8953      2.00000
    189     -14.8912      2.00000
    190     -14.8912      2.00000
    191     -14.8582      2.00000
    192     -14.8299      2.00000
    193     -14.8299      2.00000
    194     -14.8240      2.00000
    195     -14.7425      2.00000
    196     -14.4737      2.00000
    197     -10.5854      2.00000
    198      -5.5709      2.00000
    199      -5.3401      2.00000
    200      -5.2758      2.00000
    201      -5.2758      2.00000
    202      -5.1869      2.00000
    203      -5.1540      2.00000
    204      -5.1540      2.00000
    205      -5.0214      2.00000
    206      -5.0075      2.00000
    207      -5.0075      2.00000
    208      -4.8918      2.00000
    209      -4.8300      2.00000
    210      -4.8300      2.00000
    211      -4.7156      2.00000
    212      -4.7054      2.00000
    213      -4.7054      2.00000
    214      -4.6472      2.00000
    215      -4.6472      2.00000
    216      -3.3742      2.00000
    217      -3.3699      2.00000
    218      -3.3699      2.00000
    219      -3.2935      2.00000
    220      -3.2934      2.00000
    221      -3.2908      2.00000
    222      -3.2412      2.00000
    223      -3.1598      2.00000
    224      -3.1508      2.00000
    225      -3.1508      2.00000
    226      -3.1084      2.00000
    227      -3.0207      2.00000
    228      -3.0180      2.00000
    229      -3.0180      2.00000
    230      -2.9666      2.00000
    231      -2.9666      2.00000
    232      -2.9562      2.00000
    233      -2.9233      2.00000
    234      -2.9233      2.00000
    235      -2.9139      2.00000
    236      -2.8640      2.00000
    237      -2.8563      2.00000
    238      -2.8563      2.00000
    239      -2.8393      2.00000
    240      -2.8280      2.00000
    241      -2.8280      2.00000
    242      -2.7998      2.00000
    243      -2.7998      2.00000
    244      -2.7661      2.00000
    245      -2.7321      2.00000
    246      -2.7321      2.00000
    247      -2.7297      2.00000
    248      -2.6910      2.00000
    249      -2.6910      2.00000
    250      -2.6675      2.00000
    251      -2.6354      2.00000
    252      -2.6286      2.00000
    253      -2.6286      2.00000
    254      -2.5949      2.00000
    255      -2.5269      2.00000
    256      -2.5269      2.00000
    257      -2.5068      2.00000
    258      -2.4641      2.00000
    259      -2.4641      2.00000
    260      -2.4518      2.00000
    261      -2.4518      2.00000
    262      -2.4468      2.00000
    263      -2.3836      2.00000
    264      -2.3225      2.00000
    265      -2.3201      2.00000
    266      -2.3201      2.00000
    267      -2.2897      2.00000
    268      -2.2780      2.00000
    269      -2.2780      2.00000
    270      -2.2388      2.00000
    271      -2.2388      2.00000
    272      -2.1662      2.00000
    273      -1.7164      2.00000
    274      -1.4476      2.00000
    275      -1.3087      2.00000
    276      -1.2801      2.00000
    277      -1.1931      2.00000
    278      -1.1931      2.00000
    279      -1.1262      2.00000
    280      -1.0416      2.00000
    281      -1.0416      2.00000
    282      -1.0172      2.00000
    283      -0.9741      2.00000
    284      -0.9472      2.00000
    285      -0.8777      2.00000
    286      -0.8773      2.00000
    287      -0.8773      2.00000
    288      -0.8195      2.00000
    289      -0.8010      2.00000
    290      -0.8010      2.00000
    291      -0.7847      2.00000
    292      -0.7612      2.00000
    293      -0.7612      2.00000
    294      -0.7312      2.00000
    295      -0.7312      2.00000
    296      -0.6963      2.00000
    297      -0.6963      2.00000
    298      -0.6407      2.00000
    299      -0.6276      2.00000
    300      -0.6276      2.00000
    301      -0.6243      2.00000
    302      -0.5853      2.00000
    303      -0.5853      2.00000
    304      -0.5432      2.00000
    305      -0.5432      2.00000
    306      -0.5132      2.00000
    307      -0.5132      2.00000
    308      -0.5081      2.00000
    309      -0.4870      2.00000
    310      -0.4588      2.00000
    311      -0.4159      2.00000
    312      -0.4159      2.00000
    313      -0.3986      2.00000
    314      -0.3879      2.00000
    315      -0.3879      2.00000
    316      -0.3608      2.00000
    317      -0.3608      2.00000
    318      -0.3022      2.00000
    319      -0.3022      2.00000
    320      -0.2567      2.00000
    321      -0.2539      2.00000
    322      -0.2539      2.00000
    323      -0.2422      2.00000
    324      -0.2275      2.00000
    325      -0.2275      2.00000
    326      -0.1818      2.00000
    327      -0.1818      2.00000
    328      -0.1336      2.00000
    329      -0.1336      2.00000
    330      -0.1197      2.00000
    331      -0.0987      2.00000
    332      -0.0987      2.00000
    333      -0.0631      2.00000
    334      -0.0303      2.00000
    335      -0.0207      2.00000
    336      -0.0207      2.00000
    337       0.0209      2.00000
    338       0.0209      2.00000
    339       0.0367      2.00000
    340       0.0506      2.00000
    341       0.0506      2.00000
    342       0.0854      2.00000
    343       0.1334      2.00000
    344       0.1334      2.00000
    345       0.1551      2.00000
    346       0.1702      2.00000
    347       0.1803      2.00000
    348       0.1804      2.00000
    349       0.2009      2.00000
    350       0.2568      2.00000
    351       0.2568      2.00000
    352       0.2994      2.00000
    353       0.3017      2.00000
    354       0.3018      2.00000
    355       0.3754      2.00000
    356       0.4076      2.00000
    357       0.4076      2.00000
    358       0.4661      2.00000
    359       0.4662      2.00000
    360       0.5206      2.00000
    361       0.6169      2.00000
    362       0.6169      2.00000
    363       0.6756      2.00000
    364       0.6756      2.00000
    365       0.6816      2.00000
    366       0.7142      2.00000
    367       0.7864      2.00000
    368       0.7864      2.00000
    369       0.8833      2.00000
    370       0.8833      2.00000
    371       0.9153      2.00000
    372       0.9645      2.00000
    373       0.9645      2.00000
    374       0.9856      2.00000
    375       0.9963      2.00000
    376       0.9963      2.00000
    377       1.0446      2.00000
    378       1.0454      2.00000
    379       1.0454      2.00000
    380       1.0503      2.00000
    381       1.0503      2.00000
    382       1.1220      2.00000
    383       1.1450      2.00000
    384       1.1450      2.00000
    385       1.1650      2.00000
    386       1.1650      2.00000
    387       1.1962      2.00000
    388       1.2297      2.00000
    389       1.2297      2.00000
    390       1.2371      2.00000
    391       1.2620      2.00000
    392       1.3131      2.00000
    393       1.3131      2.00000
    394       1.3404      2.00000
    395       1.3404      2.00000
    396       1.3645      2.00000
    397       1.3792      2.00000
    398       1.3792      2.00000
    399       1.3907      2.00000
    400       1.4179      2.00000
    401       1.4179      2.00000
    402       1.4399      2.00000
    403       1.4741      2.00000
    404       1.4741      2.00000
    405       1.4837      2.00000
    406       1.5057      2.00000
    407       1.5057      2.00000
    408       1.5310      2.00000
    409       1.5703      2.00000
    410       1.5703      2.00000
    411       1.5951      2.00000
    412       1.6050      2.00000
    413       1.6050      2.00000
    414       1.6615      2.00000
    415       1.6737      2.00000
    416       1.6737      2.00000
    417       1.7104      2.00000
    418       1.7104      2.00000
    419       1.7721      2.00000
    420       1.8220      2.00000
    421       1.8220      2.00000
    422       1.8729      2.00000
    423       1.9219      2.00000
    424       1.9235      2.00000
    425       1.9235      2.00000
    426       3.1216      2.00000
    427       3.1216      2.00000
    428       3.2952      2.00000
    429       6.0815      0.00000
    430       7.3072      0.00000
    431       7.7636      0.00000
    432       7.9630      0.00000
    433       8.0464      0.00000
    434       8.0469      0.00000
    435       8.0469      0.00000
    436       8.2873      0.00000
    437       8.3265      0.00000
    438       8.3270      0.00000
    439       8.3974      0.00000
    440       8.4324      0.00000
    441       8.4714      0.00000
    442       8.4894      0.00000
    443       8.4903      0.00000
    444       8.5026      0.00000
    445       8.5926      0.00000
    446       8.5934      0.00000
    447       8.6075      0.00000
    448       8.6730      0.00000
    449       8.6734      0.00000
    450       8.7163      0.00000
    451       8.7243      0.00000
    452       8.7330      0.00000
    453       8.7750      0.00000
    454       8.8005      0.00000
    455       8.8023      0.00000
    456       8.8252      0.00000
    457       8.8357      0.00000
    458       8.8375      0.00000
    459       8.8733      0.00000
    460       8.8754      0.00000
    461       8.8940      0.00000
    462       8.9340      0.00000
    463       8.9416      0.00000
    464       8.9456      0.00000
    465       9.0070      0.00000
    466       9.0141      0.00000
    467       9.0227      0.00000
    468       9.0630      0.00000
    469       9.0789      0.00000
    470       9.0885      0.00000
    471       9.1393      0.00000
    472       9.1460      0.00000
    473       9.1624      0.00000
    474       9.1715      0.00000
    475       9.1782      0.00000
    476       9.2274      0.00000
    477       9.2398      0.00000
    478       9.2416      0.00000
    479       9.2759      0.00000
    480       9.2834      0.00000
    481       9.2918      0.00000
    482       9.3042      0.00000
    483       9.3630      0.00000
    484       9.3636      0.00000
    485       9.3893      0.00000
    486       9.4054      0.00000
    487       9.4112      0.00000
    488       9.4231      0.00000
    489       9.4385      0.00000
    490       9.4624      0.00000
    491       9.4698      0.00000
    492       9.4827      0.00000
    493       9.4882      0.00000
    494       9.5107      0.00000
    495       9.5321      0.00000
    496       9.5465      0.00000
    497       9.5561      0.00000
    498       9.5651      0.00000
    499       9.5913      0.00000
    500       9.6230      0.00000
    501       9.6405      0.00000
    502       9.6505      0.00000
    503       9.6897      0.00000
    504       9.7018      0.00000
    505       9.7227      0.00000
    506       9.7283      0.00000
    507       9.7485      0.00000
    508       9.7790      0.00000
    509       9.8069      0.00000
    510       9.8286      0.00000
    511       9.8595      0.00000
    512       9.8714      0.00000
    513       9.8950      0.00000
    514       9.9127      0.00000
    515       9.9318      0.00000
    516       9.9802      0.00000
    517      10.0091      0.00000
    518      10.0246      0.00000
    519      10.0474      0.00000
    520      10.0884      0.00000
    521      10.1106      0.00000
    522      10.1440      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4227      2.00000
      2     -36.4222      2.00000
      3     -36.4219      2.00000
      4     -36.4093      2.00000
      5     -36.3316      2.00000
      6     -36.2432      2.00000
      7     -36.1579      2.00000
      8     -36.1329      2.00000
      9     -36.0690      2.00000
     10     -36.0412      2.00000
     11     -36.0055      2.00000
     12     -36.0025      2.00000
     13     -36.0025      2.00000
     14     -35.9827      2.00000
     15     -35.9450      2.00000
     16     -35.8738      2.00000
     17     -35.8711      2.00000
     18     -35.8711      2.00000
     19     -35.8437      2.00000
     20     -35.7755      2.00000
     21     -35.7265      2.00000
     22     -35.7037      2.00000
     23     -35.7010      2.00000
     24     -35.7010      2.00000
     25     -35.5638      2.00000
     26     -35.5606      2.00000
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     28     -34.9472      2.00000
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    175     -15.1257      2.00000
    176     -15.1080      2.00000
    177     -15.1030      2.00000
    178     -15.0763      2.00000
    179     -15.0565      2.00000
    180     -15.0475      2.00000
    181     -15.0310      2.00000
    182     -14.9956      2.00000
    183     -14.9804      2.00000
    184     -14.9721      2.00000
    185     -14.9610      2.00000
    186     -14.9269      2.00000
    187     -14.9236      2.00000
    188     -14.8977      2.00000
    189     -14.8917      2.00000
    190     -14.8817      2.00000
    191     -14.8539      2.00000
    192     -14.8374      2.00000
    193     -14.8200      2.00000
    194     -14.8177      2.00000
    195     -14.7331      2.00000
    196     -14.4699      2.00000
    197     -10.5835      2.00000
    198      -5.4500      2.00000
    199      -5.3750      2.00000
    200      -5.2890      2.00000
    201      -5.2775      2.00000
    202      -5.1882      2.00000
    203      -5.1653      2.00000
    204      -5.1302      2.00000
    205      -5.0358      2.00000
    206      -5.0172      2.00000
    207      -4.9673      2.00000
    208      -4.8731      2.00000
    209      -4.8591      2.00000
    210      -4.8428      2.00000
    211      -4.7555      2.00000
    212      -4.7260      2.00000
    213      -4.7088      2.00000
    214      -4.6629      2.00000
    215      -4.5954      2.00000
    216      -3.5930      2.00000
    217      -3.5485      2.00000
    218      -3.3838      2.00000
    219      -3.3311      2.00000
    220      -3.2866      2.00000
    221      -3.2393      2.00000
    222      -3.2234      2.00000
    223      -3.2054      2.00000
    224      -3.1651      2.00000
    225      -3.1538      2.00000
    226      -3.1062      2.00000
    227      -3.0764      2.00000
    228      -3.0676      2.00000
    229      -3.0562      2.00000
    230      -3.0302      2.00000
    231      -3.0082      2.00000
    232      -2.9837      2.00000
    233      -2.9625      2.00000
    234      -2.9137      2.00000
    235      -2.9014      2.00000
    236      -2.8887      2.00000
    237      -2.8837      2.00000
    238      -2.8656      2.00000
    239      -2.8392      2.00000
    240      -2.8191      2.00000
    241      -2.8112      2.00000
    242      -2.7930      2.00000
    243      -2.7689      2.00000
    244      -2.7458      2.00000
    245      -2.7265      2.00000
    246      -2.7242      2.00000
    247      -2.7021      2.00000
    248      -2.6908      2.00000
    249      -2.6731      2.00000
    250      -2.6532      2.00000
    251      -2.6305      2.00000
    252      -2.5962      2.00000
    253      -2.5774      2.00000
    254      -2.5749      2.00000
    255      -2.5519      2.00000
    256      -2.5156      2.00000
    257      -2.5034      2.00000
    258      -2.4651      2.00000
    259      -2.4482      2.00000
    260      -2.4367      2.00000
    261      -2.4250      2.00000
    262      -2.4054      2.00000
    263      -2.3459      2.00000
    264      -2.3207      2.00000
    265      -2.3001      2.00000
    266      -2.2876      2.00000
    267      -2.2692      2.00000
    268      -2.2429      2.00000
    269      -2.2243      2.00000
    270      -2.1845      2.00000
    271      -2.1299      2.00000
    272      -2.1067      2.00000
    273      -1.7118      2.00000
    274      -1.3333      2.00000
    275      -1.2581      2.00000
    276      -1.2050      2.00000
    277      -1.1663      2.00000
    278      -1.1403      2.00000
    279      -1.1235      2.00000
    280      -1.0480      2.00000
    281      -1.0004      2.00000
    282      -0.9747      2.00000
    283      -0.9638      2.00000
    284      -0.9247      2.00000
    285      -0.8856      2.00000
    286      -0.8739      2.00000
    287      -0.8450      2.00000
    288      -0.8331      2.00000
    289      -0.8189      2.00000
    290      -0.8025      2.00000
    291      -0.7945      2.00000
    292      -0.7753      2.00000
    293      -0.7592      2.00000
    294      -0.7471      2.00000
    295      -0.7152      2.00000
    296      -0.6978      2.00000
    297      -0.6938      2.00000
    298      -0.6654      2.00000
    299      -0.6535      2.00000
    300      -0.6236      2.00000
    301      -0.5997      2.00000
    302      -0.5891      2.00000
    303      -0.5587      2.00000
    304      -0.5495      2.00000
    305      -0.5371      2.00000
    306      -0.5205      2.00000
    307      -0.4945      2.00000
    308      -0.4866      2.00000
    309      -0.4648      2.00000
    310      -0.4403      2.00000
    311      -0.4330      2.00000
    312      -0.4220      2.00000
    313      -0.4124      2.00000
    314      -0.3902      2.00000
    315      -0.3690      2.00000
    316      -0.3669      2.00000
    317      -0.3497      2.00000
    318      -0.3337      2.00000
    319      -0.3225      2.00000
    320      -0.3158      2.00000
    321      -0.2935      2.00000
    322      -0.2522      2.00000
    323      -0.2370      2.00000
    324      -0.2310      2.00000
    325      -0.2214      2.00000
    326      -0.2090      2.00000
    327      -0.2080      2.00000
    328      -0.1859      2.00000
    329      -0.1728      2.00000
    330      -0.1405      2.00000
    331      -0.1109      2.00000
    332      -0.1031      2.00000
    333      -0.0929      2.00000
    334      -0.0871      2.00000
    335      -0.0561      2.00000
    336      -0.0430      2.00000
    337      -0.0230      2.00000
    338      -0.0013      2.00000
    339       0.0294      2.00000
    340       0.0335      2.00000
    341       0.0595      2.00000
    342       0.0754      2.00000
    343       0.0941      2.00000
    344       0.1255      2.00000
    345       0.1582      2.00000
    346       0.1661      2.00000
    347       0.1828      2.00000
    348       0.2035      2.00000
    349       0.2370      2.00000
    350       0.2691      2.00000
    351       0.2857      2.00000
    352       0.3037      2.00000
    353       0.3278      2.00000
    354       0.3614      2.00000
    355       0.4119      2.00000
    356       0.4330      2.00000
    357       0.4652      2.00000
    358       0.4823      2.00000
    359       0.5269      2.00000
    360       0.5700      2.00000
    361       0.5887      2.00000
    362       0.5955      2.00000
    363       0.6219      2.00000
    364       0.6640      2.00000
    365       0.6795      2.00000
    366       0.7129      2.00000
    367       0.7715      2.00000
    368       0.8134      2.00000
    369       0.8512      2.00000
    370       0.8826      2.00000
    371       0.9116      2.00000
    372       0.9392      2.00000
    373       0.9531      2.00000
    374       0.9773      2.00000
    375       1.0075      2.00000
    376       1.0114      2.00000
    377       1.0232      2.00000
    378       1.0464      2.00000
    379       1.0608      2.00000
    380       1.0838      2.00000
    381       1.0943      2.00000
    382       1.1154      2.00000
    383       1.1266      2.00000
    384       1.1548      2.00000
    385       1.1605      2.00000
    386       1.1728      2.00000
    387       1.1848      2.00000
    388       1.2103      2.00000
    389       1.2393      2.00000
    390       1.2448      2.00000
    391       1.2622      2.00000
    392       1.2718      2.00000
    393       1.3089      2.00000
    394       1.3236      2.00000
    395       1.3386      2.00000
    396       1.3422      2.00000
    397       1.3544      2.00000
    398       1.3681      2.00000
    399       1.4052      2.00000
    400       1.4113      2.00000
    401       1.4200      2.00000
    402       1.4350      2.00000
    403       1.4429      2.00000
    404       1.4532      2.00000
    405       1.4654      2.00000
    406       1.4998      2.00000
    407       1.5084      2.00000
    408       1.5336      2.00000
    409       1.5523      2.00000
    410       1.5591      2.00000
    411       1.5794      2.00000
    412       1.5870      2.00000
    413       1.6199      2.00000
    414       1.6437      2.00000
    415       1.6736      2.00000
    416       1.6871      2.00000
    417       1.6955      2.00000
    418       1.7126      2.00000
    419       1.7373      2.00000
    420       1.7891      2.00000
    421       1.8061      2.00000
    422       1.8609      2.00000
    423       1.8761      2.00000
    424       1.9516      2.00000
    425       1.9670      2.00000
    426       3.0433      2.00000
    427       3.0944      2.00000
    428       3.3052      2.00000
    429       6.3041      0.00000
    430       7.7416      0.00000
    431       7.7585      0.00000
    432       7.9358      0.00000
    433       8.0195      0.00000
    434       8.1182      0.00000
    435       8.1659      0.00000
    436       8.2093      0.00000
    437       8.3190      0.00000
    438       8.3456      0.00000
    439       8.3768      0.00000
    440       8.3930      0.00000
    441       8.4248      0.00000
    442       8.4753      0.00000
    443       8.4953      0.00000
    444       8.5245      0.00000
    445       8.5860      0.00000
    446       8.5897      0.00000
    447       8.6212      0.00000
    448       8.6388      0.00000
    449       8.6518      0.00000
    450       8.7040      0.00000
    451       8.7259      0.00000
    452       8.7496      0.00000
    453       8.7765      0.00000
    454       8.7897      0.00000
    455       8.7957      0.00000
    456       8.8114      0.00000
    457       8.8560      0.00000
    458       8.8633      0.00000
    459       8.8758      0.00000
    460       8.9130      0.00000
    461       8.9401      0.00000
    462       8.9563      0.00000
    463       8.9642      0.00000
    464       8.9884      0.00000
    465       8.9926      0.00000
    466       9.0117      0.00000
    467       9.0420      0.00000
    468       9.0589      0.00000
    469       9.0864      0.00000
    470       9.0925      0.00000
    471       9.1015      0.00000
    472       9.1205      0.00000
    473       9.1328      0.00000
    474       9.1777      0.00000
    475       9.1867      0.00000
    476       9.1978      0.00000
    477       9.2041      0.00000
    478       9.2158      0.00000
    479       9.2396      0.00000
    480       9.2586      0.00000
    481       9.2636      0.00000
    482       9.2750      0.00000
    483       9.2892      0.00000
    484       9.3106      0.00000
    485       9.3307      0.00000
    486       9.3562      0.00000
    487       9.3633      0.00000
    488       9.3742      0.00000
    489       9.3890      0.00000
    490       9.4041      0.00000
    491       9.4122      0.00000
    492       9.4360      0.00000
    493       9.4710      0.00000
    494       9.4911      0.00000
    495       9.5033      0.00000
    496       9.5214      0.00000
    497       9.5466      0.00000
    498       9.5599      0.00000
    499       9.5710      0.00000
    500       9.5757      0.00000
    501       9.6054      0.00000
    502       9.6225      0.00000
    503       9.6359      0.00000
    504       9.6696      0.00000
    505       9.6765      0.00000
    506       9.7054      0.00000
    507       9.7217      0.00000
    508       9.7420      0.00000
    509       9.7805      0.00000
    510       9.8152      0.00000
    511       9.8327      0.00000
    512       9.8642      0.00000
    513       9.8691      0.00000
    514       9.8947      0.00000
    515       9.9304      0.00000
    516       9.9371      0.00000
    517       9.9442      0.00000
    518       9.9974      0.00000
    519      10.0511      0.00000
    520      10.1103      0.00000
    521      10.1325      0.00000
    522      10.1708      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
 12.391 -15.093   0.023  -0.067  -0.044  -0.028   0.085   0.055
-15.093  18.405  -0.029   0.086   0.056   0.036  -0.108  -0.070
  0.023  -0.029  -8.586   0.026   0.020  10.335  -0.034  -0.027
 -0.067   0.086   0.026  -8.663  -0.053  -0.034  10.438   0.071
 -0.044   0.056   0.020  -0.053  -8.618  -0.027   0.071  10.377
 -0.028   0.036  10.335  -0.034  -0.027 -12.291   0.046   0.036
  0.085  -0.108  -0.034  10.438   0.071   0.046 -12.431  -0.096
  0.055  -0.070  -0.027   0.071  10.377   0.036  -0.096 -12.348
 total augmentation occupancy for first ion, spin component:           1
  2.923   0.524  -0.085   0.257   0.169  -0.037   0.112   0.074
  0.524   0.139  -0.080   0.238   0.156  -0.020   0.062   0.041
 -0.085  -0.080   2.212  -0.038  -0.045   0.263  -0.036  -0.031
  0.257   0.238  -0.038   2.382   0.114  -0.036   0.379   0.080
  0.169   0.156  -0.045   0.114   2.266  -0.031   0.081   0.308
 -0.037  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.112   0.062  -0.036   0.379   0.081  -0.011   0.070   0.024
  0.074   0.041  -0.031   0.080   0.308  -0.009   0.024   0.049


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


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

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3115.06644  3115.06644  3115.06644
  Ewald  -16543.31941-16543.31321-15430.11637    -0.00645    -0.00485    -0.00518
  Hartree  5723.17067  5723.17515  6328.24818    -0.00380    -0.00212    -0.00205
  E(xc)   -4017.50394 -4017.50407 -4013.46023    -0.00013    -0.00001    -0.00000
  Local   -2294.24726 -2294.26093 -3970.96062     0.00739     0.00664     0.00713
  n-local -2152.65907 -2152.65852 -2165.20569     0.00055    -0.00011    -0.00017
  augment  1155.74344  1155.74562  1158.27136     0.00171     0.00003     0.00000
  Kinetic 14973.76192 14973.76075 14937.71794    -0.00031     0.00038     0.00028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.98721   -39.98877   -40.43899    -0.00103    -0.00003     0.00002
  in kB     -39.10242   -39.10394   -39.54420    -0.00101    -0.00003     0.00002
  external pressure =      -39.25 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.946E+02 0.593E+01 0.955E+02   -.112E+03 0.327E+01 -.123E+03   0.178E+02 -.918E+01 0.274E+02   0.832E-04 -.192E-04 0.401E-03
   0.149E+03 0.918E+01 0.592E+02   -.167E+03 0.613E-01 -.858E+02   0.185E+02 -.923E+01 0.265E+02   0.293E-03 -.295E-05 0.130E-03
   0.981E+02 0.649E+01 0.141E+03   -.116E+03 0.205E+01 -.168E+03   0.183E+02 -.852E+01 0.275E+02   0.802E-04 0.303E-05 0.812E-04
   -.117E+03 -.111E+02 -.136E+03   0.134E+03 0.188E+00 0.163E+03   -.166E+02 0.108E+02 -.270E+02   -.209E-03 0.517E-04 -.365E-03
   -.102E+03 -.103E+02 -.721E+02   0.121E+03 0.176E+01 0.990E+02   -.189E+02 0.856E+01 -.268E+02   -.921E-04 0.313E-04 -.174E-03
   -.890E+02 0.350E+00 -.104E+03   0.105E+03 -.111E+02 0.131E+03   -.163E+02 0.107E+02 -.268E+02   -.756E-04 0.731E-04 -.822E-05
   -.524E+02 0.789E+02 0.955E+02   0.534E+02 -.991E+02 -.123E+03   -.969E+00 0.200E+02 0.274E+02   -.196E-04 0.830E-04 0.404E-03
   -.822E+02 0.124E+03 0.592E+02   0.835E+02 -.145E+03 -.858E+02   -.126E+01 0.206E+02 0.265E+02   -.143E-03 0.247E-03 0.127E-03
   -.547E+02 0.817E+02 0.141E+03   0.565E+02 -.102E+03 -.168E+03   -.179E+01 0.201E+02 0.275E+02   -.369E-04 0.696E-04 0.901E-04
   0.681E+02 -.958E+02 -.136E+03   -.670E+02 0.116E+03 0.163E+03   -.107E+01 -.198E+02 -.270E+02   0.594E-04 -.205E-03 -.357E-03
   0.601E+02 -.834E+02 -.721E+02   -.621E+02 0.104E+03 0.990E+02   0.204E+01 -.207E+02 -.268E+02   0.237E-04 -.987E-04 -.180E-03
   0.442E+02 -.772E+02 -.104E+03   -.431E+02 0.968E+02 0.131E+03   -.110E+01 -.195E+02 -.268E+02   -.282E-04 -.108E-03 -.115E-04
   -.422E+02 -.849E+02 0.955E+02   0.591E+02 0.958E+02 -.123E+03   -.169E+02 -.109E+02 0.274E+02   -.618E-04 -.564E-04 0.407E-03
   -.663E+02 -.133E+03 0.592E+02   0.836E+02 0.145E+03 -.858E+02   -.173E+02 -.114E+02 0.265E+02   -.149E-03 -.247E-03 0.134E-03
   -.434E+02 -.882E+02 0.141E+03   0.600E+02 0.999E+02 -.168E+03   -.166E+02 -.116E+02 0.275E+02   -.439E-04 -.716E-04 0.922E-04
   0.489E+02 0.107E+03 -.136E+03   -.667E+02 -.116E+03 0.163E+03   0.177E+02 0.898E+01 -.270E+02   0.146E-03 0.154E-03 -.361E-03
   0.422E+02 0.937E+02 -.721E+02   -.591E+02 -.106E+03 0.990E+02   0.169E+02 0.121E+02 -.268E+02   0.794E-04 0.640E-04 -.178E-03
   0.448E+02 0.769E+02 -.104E+03   -.623E+02 -.857E+02 0.131E+03   0.174E+02 0.880E+01 -.268E+02   0.105E-03 0.262E-04 -.149E-04
   -.972E+02 -.941E+01 0.743E+02   0.115E+03 0.563E+00 -.102E+03   -.180E+02 0.883E+01 0.273E+02   -.780E-04 0.364E-04 0.183E-04
   -.115E+03 -.802E+01 0.115E+03   0.130E+03 -.335E+01 -.141E+03   -.153E+02 0.113E+02 0.255E+02   -.196E-03 0.605E-04 0.310E-03
   -.915E+02 -.688E+01 0.119E+03   0.109E+03 -.229E+01 -.147E+03   -.177E+02 0.914E+01 0.275E+02   -.109E-03 0.364E-04 0.174E-03
   0.883E+02 -.195E+01 -.125E+03   -.104E+03 0.128E+02 0.152E+03   0.161E+02 -.109E+02 -.268E+02   0.585E-04 -.547E-04 -.297E-03
   0.139E+03 0.134E+02 -.928E+02   -.157E+03 -.374E+01 0.122E+03   0.178E+02 -.962E+01 -.293E+02   0.267E-03 0.279E-04 -.348E-04
   0.825E+02 -.454E+01 -.817E+02   -.978E+02 0.160E+02 0.109E+03   0.152E+02 -.114E+02 -.273E+02   0.825E-04 -.547E-04 -.336E-03
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 -----------------------------------------------------------------------------------------------
   -.765E-03 0.252E-03 -.998E+02   0.174E-12 0.380E-12 0.441E-12   0.742E-03 -.253E-03 0.998E+02   0.320E-04 -.246E-05 0.594E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83018      0.67617      0.43169        -0.057702      0.020146     -0.098559
      2.65669      0.65749      7.33703        -0.060949      0.007446     -0.096901
      2.78752      0.65527     14.28549        -0.065362      0.023626     -0.081991
      1.83212      7.53931      6.39532         0.041206     -0.027814      0.109420
      1.88183      7.63205     13.25525         0.063181     -0.030263      0.082157
      1.87598      7.54638     20.21043         0.041537     -0.025139      0.100994
      7.55150      2.11291      0.43170         0.011402     -0.060045     -0.098549
      7.65442      1.97200      7.33705         0.023984     -0.056496     -0.096861
      7.59093      2.08642     14.28549         0.012262     -0.068429     -0.081984
     -2.66922      6.08942      6.39532         0.003470      0.049607      0.109409
     -2.77440      6.08611     13.25524        -0.005367      0.069842      0.082151
     -2.69728      6.12388     20.21042         0.000998      0.048517      0.101007
      3.94656      5.48334      0.43170         0.046308      0.039890     -0.098545
      4.01714      5.64292      7.33705         0.036962      0.048994     -0.096854
      3.94980      5.53072     14.28550         0.053128      0.044833     -0.081999
      0.83710      2.91609      6.39532        -0.044690     -0.021779      0.109400
      0.89256      2.82665     13.25524        -0.057815     -0.039575      0.082160
      0.82129      2.87456     20.21042        -0.042498     -0.023405      0.101007
      1.93888      7.60624      3.89541         0.054843     -0.021834     -0.095613
      1.70147      7.51602     10.74732         0.046900     -0.034730     -0.106726
      1.93891      7.59642     17.71295         0.055582     -0.021807     -0.099899
      2.90549      0.73353      2.92698        -0.040023      0.028258      0.101393
      2.70807      0.69154      9.79827        -0.051459      0.012319      0.094630
      2.95295      0.75442     16.77547        -0.034488      0.028285      0.107479
     -2.78057      6.14841      3.89541        -0.008469      0.058414     -0.095557
     -2.58371      5.98791     10.74731         0.006628      0.057978     -0.106733
     -2.77208      6.15334     17.71294        -0.008892      0.059073     -0.099913
      7.46416      2.14945      2.92698        -0.004480     -0.048811      0.101463
      7.59920      1.99950      9.79829         0.015048     -0.050695      0.094600
      7.42233      2.18012     16.77548        -0.007238     -0.043981      0.107443
      0.84168      2.79016      3.89541        -0.046366     -0.036531     -0.095564
      0.88225      3.04090     10.74731        -0.053525     -0.023231     -0.106740
      0.83316      2.79505     17.71294        -0.046707     -0.037237     -0.099911
      3.95859      5.38943      2.92698         0.044455      0.020526      0.101388
      4.02094      5.58135      9.79829         0.036396      0.038382      0.094606
      3.95295      5.33785     16.77548         0.041732      0.015719      0.107457
     -0.84702      4.02207      1.68360         0.077193      0.072306      0.005919
     -0.81405      3.96363      8.56284         0.073983      0.063363     -0.002015
     -0.83671      4.01324     15.52304         0.077851      0.073387      0.007673
      5.63581      4.22827      5.14275        -0.081010     -0.075063      0.003246
      5.67646      4.17071     11.98974        -0.092069     -0.082074     -0.004417
      5.62917      4.24213     18.96467        -0.078841     -0.072678      0.004640
      1.71636      5.52783      1.68361        -0.101203      0.030690      0.005922
      1.75049      5.58560      8.56285        -0.091864      0.032395     -0.002021
      1.71887      5.54119     15.52305        -0.102495      0.030698      0.007672
      3.07246      2.76663      5.14274         0.105527     -0.032631      0.003257
      3.10199      2.83061     11.98972         0.117116     -0.038741     -0.004420
      3.06379      2.75394     18.96466         0.102346     -0.031938      0.004649
     -0.86934      6.99491      1.68360         0.023994     -0.102974      0.005918
     -0.93645      6.99557      8.56284         0.017883     -0.095768     -0.002026
     -0.88215      6.99041     15.52304         0.024634     -0.104089      0.007665
      5.61996      1.27751      5.14274        -0.024485      0.107683      0.003254
      5.54980      1.27110     11.98973        -0.025032      0.120755     -0.004419
      5.63528      1.27635     18.96466        -0.023493      0.104611      0.004628
      5.02012      1.02945      1.63041         0.110110      0.043986     -0.005245
      4.86077      1.04737      8.52345         0.105005      0.054401     -0.009454
      5.02378      1.01900     15.40998         0.106660      0.042471     -0.012438
     -0.26041      7.24033      5.07388        -0.111876     -0.041664     -0.003013
     -0.33812      7.23347     12.13133        -0.111184     -0.049159      0.010124
     -0.24308      7.23805     18.92331        -0.107873     -0.046602     -0.000872
      6.15058      3.83282      1.63041        -0.093155      0.073362     -0.005255
      6.21472      3.68587      8.52342        -0.099586      0.063728     -0.009444
      6.15779      3.84123     15.40997        -0.090127      0.071151     -0.012426
     -1.36404      4.42672      5.07388         0.092034     -0.076056     -0.003019
     -1.31922      4.36286     12.13135         0.098165     -0.071698      0.010125
     -1.37072      4.44288     18.92332         0.094312     -0.070146     -0.000923
      3.15755      3.41014      1.63041        -0.016950     -0.117365     -0.005256
      3.25275      3.53916      8.52343        -0.005395     -0.118091     -0.009448
      3.14665      3.41219     15.40997        -0.016519     -0.113630     -0.012419
      1.62443      4.87776      5.07387         0.019846      0.117695     -0.003018
      1.65734      4.94850     12.13135         0.013018      0.120848      0.010129
      1.61379      4.86390     18.92331         0.013611      0.116793     -0.000913
      4.77608      8.27241      1.91584        -0.000001      0.000005      0.013469
      9.55215      0.00000     11.88589        -0.000013     -0.000006     -0.019208
      4.77608      8.27240     15.89489        -0.000000     -0.000001      0.013381
      0.00000      0.00000      5.29315        -0.000006     -0.000001      0.013808
      9.55215      0.00000     19.18139        -0.000005     -0.000004      0.019442
      1.19589      2.07247      1.63779        -0.001402      0.004478     -0.003141
      1.28302      2.34756      8.62745         0.008843      0.007349      0.002473
      1.17951      2.03790     15.46416        -0.000972     -0.000198     -0.004773
      3.57570      6.21235      5.07428         0.003412     -0.004865     -0.002677
      3.65970      6.41501     12.06766         0.007434     -0.004382      0.005720
      3.57840      6.19542     18.91608         0.001991     -0.005656     -0.003322
      2.38332      8.27184      1.63780        -0.003179     -0.003445     -0.003150
      2.10152      8.20976      8.62745        -0.010772      0.003968      0.002477
      7.19753      0.00253     15.46416         0.000658     -0.000740     -0.004770
     -2.39183      8.26288      5.07427         0.002505      0.005371     -0.002669
     -2.60934      8.23430     12.06766         0.000081      0.008630      0.005712
      2.39756      0.00128     18.91608         0.003926      0.004538     -0.003321
     -3.57921      6.20050      1.63779         0.004581     -0.001025     -0.003143
     -3.38454      5.98751      8.62745         0.001940     -0.011336      0.002486
      5.95120      6.23197     15.46416         0.000314      0.000946     -0.004769
     -1.18387      2.06958      5.07427        -0.005909     -0.000524     -0.002674
     -1.05037      1.89552     12.06766        -0.007510     -0.004254      0.005718
      8.35227      2.07571     18.91608        -0.005885      0.001119     -0.003318
     -0.00000      5.51493      6.83211         0.000005      0.000017      0.001627
      0.00001      5.51495     13.81594        -0.000004     -0.000009      0.000186
      0.00000      5.51494     20.65665        -0.000006      0.000006      0.000506
      4.77607      2.75746      6.80606         0.000004      0.000001     -0.007982
      4.77607      2.75747     13.71850         0.000001      0.000006     -0.006409
      4.77607      2.75746     20.62925         0.000012      0.000007     -0.011184
      4.77608      2.75747      3.37035        -0.000004     -0.000009      0.000010
      4.77609      2.75748     10.34722         0.000002     -0.000001      0.021230
      4.77608      2.75748     17.18639        -0.000012     -0.000021      0.004033
     -0.00000      5.51494      3.35096        -0.000007     -0.000003     -0.007806
     -0.00000      5.51494     10.40400        -0.000009     -0.000008      0.010567
     -0.00000      5.51494     17.19878        -0.000004     -0.000008     -0.006172
      3.66840      0.25191      1.66307        -0.003768     -0.008194     -0.001196
      3.51671      0.23994      8.56306        -0.006112     -0.007155     -0.000240
      3.66856      0.25086     15.49261        -0.002545     -0.006804     -0.002436
      1.08886      8.02199      5.12197         0.003101      0.006777     -0.000172
      1.00049      8.01644     12.04623         0.003453      0.006928      0.003043
      1.10650      8.02180     18.94822         0.002678      0.009153      0.001222
      7.49980      3.05096      1.66307         0.009010      0.000885     -0.001257
      7.58601      2.92559      8.56306         0.009218     -0.001689     -0.000273
      7.50063      3.05164     15.49261         0.007182      0.001220     -0.002446
     -2.71561      5.20439      5.12197        -0.007437     -0.000645     -0.000193
     -2.66661      5.13065     12.04623        -0.007723     -0.000479      0.003058
     -2.72426      5.21978     18.94822        -0.009287     -0.002260      0.001222
      3.16004      4.96954      1.66308        -0.005208      0.007367     -0.001201
      3.22552      5.10687      8.56307        -0.003154      0.008838     -0.000268
      3.15905      4.96992     15.49262        -0.004619      0.005606     -0.002445
      1.62675      3.31843      5.12197         0.004243     -0.006126     -0.000199
      1.66612      3.39774     12.04623         0.004253     -0.006460      0.003040
      1.61775      3.30325     18.94821         0.006583     -0.006920      0.001214
      4.77608      8.27241      6.26924        -0.000000      0.000001     -0.014195
      4.77608      8.27241     20.15954         0.000001      0.000003     -0.019288
      4.77608      8.27241      2.89420         0.000003      0.000001     -0.013773
      4.77608      8.27240     16.87259        -0.000003      0.000001     -0.007202
 -----------------------------------------------------------------------------------
    total drift:                                0.000009     -0.000003     -0.002762


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -917.81089921 eV

  energy  without entropy=     -917.81089921  energy(sigma->0) =     -917.81089921
 


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -39.98721     -0.00103      0.00002
     -0.00103    -39.98877     -0.00003
      0.00002     -0.00003    -40.43899
  FORCES: max atom, RMS     0.123436    0.085347
  FORCE total and by dimension    0.969357    0.120848
  Stress total and by dimension   69.522590   40.438989
 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    0.02: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60748.39 KBytes
  max/ min on nodes  :       5674.12       4738.67

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   44.87: real time   45.18


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.83: real time    1.84
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.92: real time    1.93

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) :-0.7481897E-02  (-0.1997723E+00)
 number of electron     855.9999970 magnetization 
 augmentation part      122.1304558 magnetization 

 Broyden mixing:
  rms(total) = 0.11619E+00    rms(broyden)= 0.11616E+00
  rms(prec ) = 0.11666E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48537.34561071
  -Hartree energ DENC   =    -17761.31594321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.57997465
  PAW double counting   =    101961.13053048  -101954.75263491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.64695621
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.81838062 eV

  energy without entropy =     -917.81838062  energy(sigma->0) =     -917.81838062


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




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


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

 eigenvalue-minimisations  :  4177
 total energy-change (2. order) :-0.3574908E-02  (-0.6023831E-02)
 number of electron     855.9999970 magnetization 
 augmentation part      122.1442202 magnetization 

 Broyden mixing:
  rms(total) = 0.20784E-01    rms(broyden)= 0.20722E-01
  rms(prec ) = 0.21804E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1169
  1.1169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48537.34561071
  -Hartree energ DENC   =    -17757.29032263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30173029
  PAW double counting   =    101500.22537955  -101493.83665797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.40873335
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82195553 eV

  energy without entropy =     -917.82195553  energy(sigma->0) =     -917.82195553


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




----------------------------------------- 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    0.70: 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  :  4193
 total energy-change (2. order) : 0.1337957E-02  (-0.2738322E-03)
 number of electron     855.9999970 magnetization 
 augmentation part      122.1353217 magnetization 

 Broyden mixing:
  rms(total) = 0.88206E-02    rms(broyden)= 0.88085E-02
  rms(prec ) = 0.92227E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4145
  1.0323  1.7967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48537.34561071
  -Hartree energ DENC   =    -17757.06325621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30852859
  PAW double counting   =    101423.92664778  -101417.45828473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.72090158
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82061758 eV

  energy without entropy =     -917.82061758  energy(sigma->0) =     -917.82061758


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




----------------------------------------- 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  :  4481
 total energy-change (2. order) : 0.1152459E-03  (-0.1527732E-03)
 number of electron     855.9999970 magnetization 
 augmentation part      122.1260892 magnetization 

 Broyden mixing:
  rms(total) = 0.39503E-02    rms(broyden)= 0.39452E-02
  rms(prec ) = 0.40421E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5173
  2.0790  1.2365  1.2365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48537.34561071
  -Hartree energ DENC   =    -17756.96330770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31671214
  PAW double counting   =    101371.44509940  -101364.87956490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.92608984
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82050233 eV

  energy without entropy =     -917.82050233  energy(sigma->0) =     -917.82050233


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




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

 eigenvalue-minimisations  :  4879
 total energy-change (2. order) : 0.1081923E-04  (-0.1109142E-04)
 number of electron     855.9999970 magnetization 
 augmentation part      122.1282316 magnetization 

 Broyden mixing:
  rms(total) = 0.12420E-02    rms(broyden)= 0.12411E-02
  rms(prec ) = 0.12861E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4467
  2.3599  1.5864  1.0842  0.7564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48537.34561071
  -Hartree energ DENC   =    -17756.67536158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29402028
  PAW double counting   =    101343.00980578  -101336.39772346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8028.23788110
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82049151 eV

  energy without entropy =     -917.82049151  energy(sigma->0) =     -917.82049151


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




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

 eigenvalue-minimisations  :  5152
 total energy-change (2. order) :-0.2897650E-05  (-0.2255144E-05)
 number of electron     855.9999970 magnetization 
 augmentation part      122.1290869 magnetization 

 Broyden mixing:
  rms(total) = 0.93104E-03    rms(broyden)= 0.93097E-03
  rms(prec ) = 0.96386E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4397
  2.2626  1.6071  1.0002  1.1642  1.1642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48537.34561071
  -Hartree energ DENC   =    -17756.73144619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29680574
  PAW double counting   =    101334.38167079  -101327.75191161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8028.20226172
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82049441 eV

  energy without entropy =     -917.82049441  energy(sigma->0) =     -917.82049441


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.39: real time    1.40

 eigenvalue-minimisations  :  4647
 total energy-change (2. order) : 0.7472408E-06  (-0.1329798E-05)
 number of electron     855.9999970 magnetization 
 augmentation part      122.1278326 magnetization 

 Broyden mixing:
  rms(total) = 0.24759E-03    rms(broyden)= 0.24725E-03
  rms(prec ) = 0.25518E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4957
  2.4274  2.1501  0.9465  1.0535  1.1983  1.1983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48537.34561071
  -Hartree energ DENC   =    -17756.85711196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30589066
  PAW double counting   =    101337.02904358  -101330.39571712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8028.08924740
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82049366 eV

  energy without entropy =     -917.82049366  energy(sigma->0) =     -917.82049366


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




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


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

 eigenvalue-minimisations  :  3209
 total energy-change (2. order) :-0.1035747E-05  (-0.3921102E-06)
 number of electron     855.9999970 magnetization 
 augmentation part      122.1282421 magnetization 

 Broyden mixing:
  rms(total) = 0.25051E-03    rms(broyden)= 0.25049E-03
  rms(prec ) = 0.26270E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5360
  2.9208  2.0952  1.3016  1.3016  1.2342  0.9493  0.9493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48537.34561071
  -Hartree energ DENC   =    -17756.82351595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30303085
  PAW double counting   =    101335.96820194  -101329.32747258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8028.12738753
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82049470 eV

  energy without entropy =     -917.82049470  energy(sigma->0) =     -917.82049470


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




----------------------------------------- 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  :  2645
 total energy-change (2. order) : 0.1630688E-06  (-0.1163223E-06)
 number of electron     855.9999970 magnetization 
 augmentation part      122.1282421 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48537.34561071
  -Hartree energ DENC   =    -17756.82658644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30343432
  PAW double counting   =    101336.68668828  -101330.04196476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8028.12871451
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82049453 eV

  energy without entropy =     -917.82049453  energy(sigma->0) =     -917.82049453


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




 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 -71.6051       2 -71.9212       3 -71.2641       4 -71.7914       5 -71.2721
       6 -71.4649       7 -71.6051       8 -71.9212       9 -71.2640      10 -71.7914
      11 -71.2721      12 -71.4649      13 -71.6051      14 -71.9212      15 -71.2641
      16 -71.7914      17 -71.2720      18 -71.4649      19 -71.7777      20 -71.4355
      21 -71.4238      22 -71.6505      23 -71.7796      24 -71.3084      25 -71.7777
      26 -71.4355      27 -71.4238      28 -71.6505      29 -71.7796      30 -71.3084
      31 -71.7777      32 -71.4355      33 -71.4238      34 -71.6505      35 -71.7796
      36 -71.3084      37 -71.8642      38 -72.1086      39 -71.5631      40 -72.0237
      41 -71.5520      42 -71.6685      43 -71.8642      44 -72.1086      45 -71.5631
      46 -72.0237      47 -71.5520      48 -71.6685      49 -71.8642      50 -72.1086
      51 -71.5631      52 -72.0237      53 -71.5520      54 -71.6685      55 -71.8388
      56 -72.2237      57 -71.5139      58 -71.9975      59 -71.4132      60 -71.6662
      61 -71.8388      62 -72.2237      63 -71.5139      64 -71.9975      65 -71.4132
      66 -71.6662      67 -71.8388      68 -72.2237      69 -71.5139      70 -71.9976
      71 -71.4132      72 -71.6662      73 -71.3223      74 -68.5383      75 -70.8814
      76 -71.6061      77 -71.1743      78 -44.7396      79 -45.2810      80 -44.4365
      81 -44.8654      82 -43.7895      83 -44.5709      84 -44.7396      85 -45.2810
      86 -44.4365      87 -44.8654      88 -43.7895      89 -44.5709      90 -44.7396
      91 -45.2810      92 -44.4365      93 -44.8654      94 -43.7895      95 -44.5709
      96 -45.2918      97 -44.5994      98 -44.9511      99 -45.1911     100 -44.6494
     101 -44.8516     102 -45.1248     103 -45.0002     104 -44.8365     105 -45.0257
     106 -44.9240     107 -44.7143     108 -86.6844     109 -86.9445     110 -86.3593
     111 -86.8379     112 -86.3573     113 -86.5004     114 -86.6844     115 -86.9445
     116 -86.3593     117 -86.8379     118 -86.3573     119 -86.5004     120 -86.6844
     121 -86.9445     122 -86.3593     123 -86.8379     124 -86.3573     125 -86.5004
     126 -36.4567     127 -35.9218     128 -36.0543     129 -35.5690
 
 
 
 E-fermi :   3.5411     XC(G=0):  -9.9381     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4130      2.00000
      2     -36.4116      2.00000
      3     -36.4116      2.00000
      4     -36.4004      2.00000
      5     -36.3205      2.00000
      6     -36.2352      2.00000
      7     -36.1498      2.00000
      8     -36.1240      2.00000
      9     -36.0629      2.00000
     10     -36.0359      2.00000
     11     -35.9964      2.00000
     12     -35.9934      2.00000
     13     -35.9934      2.00000
     14     -35.9758      2.00000
     15     -35.9407      2.00000
     16     -35.8664      2.00000
     17     -35.8637      2.00000
     18     -35.8637      2.00000
     19     -35.8379      2.00000
     20     -35.7708      2.00000
     21     -35.7226      2.00000
     22     -35.6974      2.00000
     23     -35.6948      2.00000
     24     -35.6948      2.00000
     25     -35.5596      2.00000
     26     -35.5564      2.00000
     27     -35.5564      2.00000
     28     -34.9430      2.00000
     29     -34.9332      2.00000
     30     -34.9332      2.00000
     31     -18.6289      2.00000
     32     -18.6289      2.00000
     33     -18.6277      2.00000
     34     -18.5514      2.00000
     35     -18.4996      2.00000
     36     -18.4996      2.00000
     37     -18.3950      2.00000
     38     -18.3347      2.00000
     39     -18.3347      2.00000
     40     -18.2214      2.00000
     41     -18.1587      2.00000
     42     -18.1587      2.00000
     43     -18.1585      2.00000
     44     -18.0910      2.00000
     45     -18.0910      2.00000
     46     -18.0459      2.00000
     47     -17.9723      2.00000
     48     -17.9723      2.00000
     49     -17.8044      2.00000
     50     -17.7107      2.00000
     51     -17.7008      2.00000
     52     -17.7008      2.00000
     53     -17.6291      2.00000
     54     -17.5758      2.00000
     55     -17.5428      2.00000
     56     -17.5428      2.00000
     57     -17.4905      2.00000
     58     -17.4843      2.00000
     59     -17.4843      2.00000
     60     -17.4478      2.00000
     61     -17.4422      2.00000
     62     -17.4422      2.00000
     63     -17.4172      2.00000
     64     -17.3752      2.00000
     65     -17.3706      2.00000
     66     -17.3706      2.00000
     67     -17.3431      2.00000
     68     -17.2992      2.00000
     69     -17.2992      2.00000
     70     -17.2778      2.00000
     71     -17.2778      2.00000
     72     -17.2690      2.00000
     73     -17.2464      2.00000
     74     -17.2464      2.00000
     75     -17.2138      2.00000
     76     -17.2057      2.00000
     77     -17.2057      2.00000
     78     -17.1883      2.00000
     79     -17.1595      2.00000
     80     -17.1595      2.00000
     81     -17.1312      2.00000
     82     -17.1219      2.00000
     83     -17.1219      2.00000
     84     -17.1080      2.00000
     85     -17.0998      2.00000
     86     -17.0998      2.00000
     87     -17.0691      2.00000
     88     -17.0642      2.00000
     89     -17.0642      2.00000
     90     -17.0464      2.00000
     91     -17.0464      2.00000
     92     -17.0405      2.00000
     93     -17.0200      2.00000
     94     -17.0139      2.00000
     95     -17.0139      2.00000
     96     -16.9949      2.00000
     97     -16.9689      2.00000
     98     -16.9689      2.00000
     99     -16.9591      2.00000
    100     -16.9474      2.00000
    101     -16.9474      2.00000
    102     -16.9270      2.00000
    103     -16.9270      2.00000
    104     -16.8999      2.00000
    105     -16.8999      2.00000
    106     -16.8991      2.00000
    107     -16.8634      2.00000
    108     -16.8542      2.00000
    109     -16.8542      2.00000
    110     -16.8229      2.00000
    111     -16.8141      2.00000
    112     -16.8141      2.00000
    113     -16.8042      2.00000
    114     -16.7895      2.00000
    115     -16.7895      2.00000
    116     -16.7634      2.00000
    117     -16.7459      2.00000
    118     -16.7459      2.00000
    119     -16.7093      2.00000
    120     -16.6773      2.00000
    121     -16.6773      2.00000
    122     -16.6653      2.00000
    123     -16.6653      2.00000
    124     -16.6023      2.00000
    125     -16.5971      2.00000
    126     -16.5971      2.00000
    127     -16.5489      2.00000
    128     -16.4741      2.00000
    129     -16.4741      2.00000
    130     -16.2956      2.00000
    131     -16.1989      2.00000
    132     -16.1989      2.00000
    133     -16.1798      2.00000
    134     -16.1486      2.00000
    135     -16.1486      2.00000
    136     -16.1044      2.00000
    137     -15.9504      2.00000
    138     -15.9504      2.00000
    139     -15.8099      2.00000
    140     -15.7640      2.00000
    141     -15.7640      2.00000
    142     -15.6907      2.00000
    143     -15.6907      2.00000
    144     -15.6412      2.00000
    145     -15.5966      2.00000
    146     -15.5865      2.00000
    147     -15.5865      2.00000
    148     -15.5205      2.00000
    149     -15.5205      2.00000
    150     -15.4771      2.00000
    151     -15.4716      2.00000
    152     -15.4446      2.00000
    153     -15.4446      2.00000
    154     -15.4318      2.00000
    155     -15.4228      2.00000
    156     -15.4228      2.00000
    157     -15.4045      2.00000
    158     -15.3768      2.00000
    159     -15.3768      2.00000
    160     -15.3220      2.00000
    161     -15.3219      2.00000
    162     -15.3129      2.00000
    163     -15.2965      2.00000
    164     -15.2679      2.00000
    165     -15.2679      2.00000
    166     -15.2498      2.00000
    167     -15.2279      2.00000
    168     -15.2279      2.00000
    169     -15.1769      2.00000
    170     -15.1769      2.00000
    171     -15.1587      2.00000
    172     -15.1360      2.00000
    173     -15.1360      2.00000
    174     -15.1279      2.00000
    175     -15.1242      2.00000
    176     -15.0873      2.00000
    177     -15.0873      2.00000
    178     -15.0815      2.00000
    179     -15.0444      2.00000
    180     -15.0444      2.00000
    181     -15.0102      2.00000
    182     -14.9880      2.00000
    183     -14.9569      2.00000
    184     -14.9569      2.00000
    185     -14.9443      2.00000
    186     -14.9405      2.00000
    187     -14.9405      2.00000
    188     -14.8902      2.00000
    189     -14.8851      2.00000
    190     -14.8851      2.00000
    191     -14.8512      2.00000
    192     -14.8235      2.00000
    193     -14.8235      2.00000
    194     -14.8175      2.00000
    195     -14.7392      2.00000
    196     -14.4721      2.00000
    197     -10.5815      2.00000
    198      -5.5771      2.00000
    199      -5.3474      2.00000
    200      -5.2837      2.00000
    201      -5.2837      2.00000
    202      -5.1957      2.00000
    203      -5.1628      2.00000
    204      -5.1628      2.00000
    205      -5.0316      2.00000
    206      -5.0178      2.00000
    207      -5.0178      2.00000
    208      -4.9030      2.00000
    209      -4.8418      2.00000
    210      -4.8418      2.00000
    211      -4.7279      2.00000
    212      -4.7186      2.00000
    213      -4.7186      2.00000
    214      -4.6604      2.00000
    215      -4.6604      2.00000
    216      -3.3706      2.00000
    217      -3.3655      2.00000
    218      -3.3655      2.00000
    219      -3.2893      2.00000
    220      -3.2893      2.00000
    221      -3.2855      2.00000
    222      -3.2372      2.00000
    223      -3.1546      2.00000
    224      -3.1482      2.00000
    225      -3.1482      2.00000
    226      -3.1056      2.00000
    227      -3.0177      2.00000
    228      -3.0145      2.00000
    229      -3.0145      2.00000
    230      -2.9640      2.00000
    231      -2.9640      2.00000
    232      -2.9536      2.00000
    233      -2.9190      2.00000
    234      -2.9190      2.00000
    235      -2.9126      2.00000
    236      -2.8614      2.00000
    237      -2.8545      2.00000
    238      -2.8545      2.00000
    239      -2.8374      2.00000
    240      -2.8269      2.00000
    241      -2.8269      2.00000
    242      -2.7956      2.00000
    243      -2.7956      2.00000
    244      -2.7642      2.00000
    245      -2.7293      2.00000
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    247      -2.7267      2.00000
    248      -2.6877      2.00000
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    250      -2.6655      2.00000
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    256      -2.5248      2.00000
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    258      -2.4620      2.00000
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    260      -2.4499      2.00000
    261      -2.4499      2.00000
    262      -2.4462      2.00000
    263      -2.3826      2.00000
    264      -2.3199      2.00000
    265      -2.3190      2.00000
    266      -2.3190      2.00000
    267      -2.2887      2.00000
    268      -2.2765      2.00000
    269      -2.2765      2.00000
    270      -2.2376      2.00000
    271      -2.2376      2.00000
    272      -2.1630      2.00000
    273      -1.7143      2.00000
    274      -1.4399      2.00000
    275      -1.3021      2.00000
    276      -1.2741      2.00000
    277      -1.1855      2.00000
    278      -1.1855      2.00000
    279      -1.1212      2.00000
    280      -1.0359      2.00000
    281      -1.0359      2.00000
    282      -1.0115      2.00000
    283      -0.9694      2.00000
    284      -0.9423      2.00000
    285      -0.8746      2.00000
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    287      -0.8718      2.00000
    288      -0.8170      2.00000
    289      -0.7942      2.00000
    290      -0.7942      2.00000
    291      -0.7803      2.00000
    292      -0.7546      2.00000
    293      -0.7546      2.00000
    294      -0.7260      2.00000
    295      -0.7260      2.00000
    296      -0.6899      2.00000
    297      -0.6899      2.00000
    298      -0.6375      2.00000
    299      -0.6219      2.00000
    300      -0.6219      2.00000
    301      -0.6212      2.00000
    302      -0.5802      2.00000
    303      -0.5802      2.00000
    304      -0.5371      2.00000
    305      -0.5371      2.00000
    306      -0.5076      2.00000
    307      -0.5076      2.00000
    308      -0.5039      2.00000
    309      -0.4844      2.00000
    310      -0.4561      2.00000
    311      -0.4122      2.00000
    312      -0.4122      2.00000
    313      -0.3963      2.00000
    314      -0.3831      2.00000
    315      -0.3831      2.00000
    316      -0.3565      2.00000
    317      -0.3565      2.00000
    318      -0.2984      2.00000
    319      -0.2984      2.00000
    320      -0.2495      2.00000
    321      -0.2495      2.00000
    322      -0.2479      2.00000
    323      -0.2360      2.00000
    324      -0.2230      2.00000
    325      -0.2230      2.00000
    326      -0.1774      2.00000
    327      -0.1774      2.00000
    328      -0.1289      2.00000
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    331      -0.0943      2.00000
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    333      -0.0577      2.00000
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    335      -0.0161      2.00000
    336      -0.0161      2.00000
    337       0.0259      2.00000
    338       0.0259      2.00000
    339       0.0424      2.00000
    340       0.0542      2.00000
    341       0.0542      2.00000
    342       0.0885      2.00000
    343       0.1385      2.00000
    344       0.1385      2.00000
    345       0.1594      2.00000
    346       0.1745      2.00000
    347       0.1821      2.00000
    348       0.1821      2.00000
    349       0.2039      2.00000
    350       0.2581      2.00000
    351       0.2581      2.00000
    352       0.3035      2.00000
    353       0.3054      2.00000
    354       0.3054      2.00000
    355       0.3791      2.00000
    356       0.4081      2.00000
    357       0.4081      2.00000
    358       0.4692      2.00000
    359       0.4692      2.00000
    360       0.5221      2.00000
    361       0.6217      2.00000
    362       0.6217      2.00000
    363       0.6784      2.00000
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 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4126      2.00000
      2     -36.4120      2.00000
      3     -36.4117      2.00000
      4     -36.4004      2.00000
      5     -36.3205      2.00000
      6     -36.2352      2.00000
      7     -36.1498      2.00000
      8     -36.1240      2.00000
      9     -36.0629      2.00000
     10     -36.0359      2.00000
     11     -35.9964      2.00000
     12     -35.9934      2.00000
     13     -35.9934      2.00000
     14     -35.9758      2.00000
     15     -35.9407      2.00000
     16     -35.8665      2.00000
     17     -35.8637      2.00000
     18     -35.8637      2.00000
     19     -35.8379      2.00000
     20     -35.7708      2.00000
     21     -35.7226      2.00000
     22     -35.6975      2.00000
     23     -35.6948      2.00000
     24     -35.6948      2.00000
     25     -35.5597      2.00000
     26     -35.5564      2.00000
     27     -35.5564      2.00000
     28     -34.9429      2.00000
     29     -34.9332      2.00000
     30     -34.9332      2.00000
     31     -18.6868      2.00000
     32     -18.6151      2.00000
     33     -18.5921      2.00000
     34     -18.5540      2.00000
     35     -18.4952      2.00000
     36     -18.4738      2.00000
     37     -18.4242      2.00000
     38     -18.3425      2.00000
     39     -18.3027      2.00000
     40     -18.2481      2.00000
     41     -18.1642      2.00000
     42     -18.1529      2.00000
     43     -18.1321      2.00000
     44     -18.1040      2.00000
     45     -18.0922      2.00000
     46     -18.0740      2.00000
     47     -18.0023      2.00000
     48     -17.9375      2.00000
     49     -17.7708      2.00000
     50     -17.7545      2.00000
     51     -17.6951      2.00000
     52     -17.6386      2.00000
     53     -17.6213      2.00000
     54     -17.5531      2.00000
     55     -17.5361      2.00000
     56     -17.5267      2.00000
     57     -17.5204      2.00000
     58     -17.4981      2.00000
     59     -17.4704      2.00000
     60     -17.4565      2.00000
     61     -17.4422      2.00000
     62     -17.4387      2.00000
     63     -17.4197      2.00000
     64     -17.3968      2.00000
     65     -17.3579      2.00000
     66     -17.3351      2.00000
     67     -17.3279      2.00000
     68     -17.3117      2.00000
     69     -17.3014      2.00000
     70     -17.2890      2.00000
     71     -17.2713      2.00000
     72     -17.2599      2.00000
     73     -17.2527      2.00000
     74     -17.2454      2.00000
     75     -17.2372      2.00000
     76     -17.2229      2.00000
     77     -17.1954      2.00000
     78     -17.1797      2.00000
     79     -17.1635      2.00000
     80     -17.1490      2.00000
     81     -17.1440      2.00000
     82     -17.1422      2.00000
     83     -17.1335      2.00000
     84     -17.0994      2.00000
     85     -17.0956      2.00000
     86     -17.0925      2.00000
     87     -17.0850      2.00000
     88     -17.0843      2.00000
     89     -17.0629      2.00000
     90     -17.0537      2.00000
     91     -17.0458      2.00000
     92     -17.0329      2.00000
     93     -17.0184      2.00000
     94     -17.0125      2.00000
     95     -17.0012      2.00000
     96     -16.9962      2.00000
     97     -16.9816      2.00000
     98     -16.9706      2.00000
     99     -16.9652      2.00000
    100     -16.9453      2.00000
    101     -16.9396      2.00000
    102     -16.9280      2.00000
    103     -16.9198      2.00000
    104     -16.9128      2.00000
    105     -16.8975      2.00000
    106     -16.8816      2.00000
    107     -16.8716      2.00000
    108     -16.8614      2.00000
    109     -16.8587      2.00000
    110     -16.8392      2.00000
    111     -16.8283      2.00000
    112     -16.8050      2.00000
    113     -16.8025      2.00000
    114     -16.7937      2.00000
    115     -16.7805      2.00000
    116     -16.7666      2.00000
    117     -16.7518      2.00000
    118     -16.7428      2.00000
    119     -16.7107      2.00000
    120     -16.6939      2.00000
    121     -16.6812      2.00000
    122     -16.6706      2.00000
    123     -16.6283      2.00000
    124     -16.6247      2.00000
    125     -16.5960      2.00000
    126     -16.5730      2.00000
    127     -16.5425      2.00000
    128     -16.4943      2.00000
    129     -16.4693      2.00000
    130     -16.3008      2.00000
    131     -16.2030      2.00000
    132     -16.1993      2.00000
    133     -16.1913      2.00000
    134     -16.1646      2.00000
    135     -16.1466      2.00000
    136     -16.0881      2.00000
    137     -15.9513      2.00000
    138     -15.9135      2.00000
    139     -15.7996      2.00000
    140     -15.7785      2.00000
    141     -15.7298      2.00000
    142     -15.6958      2.00000
    143     -15.6507      2.00000
    144     -15.6392      2.00000
    145     -15.6329      2.00000
    146     -15.6078      2.00000
    147     -15.5759      2.00000
    148     -15.5486      2.00000
    149     -15.5121      2.00000
    150     -15.4995      2.00000
    151     -15.4903      2.00000
    152     -15.4594      2.00000
    153     -15.4443      2.00000
    154     -15.4342      2.00000
    155     -15.4259      2.00000
    156     -15.3897      2.00000
    157     -15.3833      2.00000
    158     -15.3811      2.00000
    159     -15.3692      2.00000
    160     -15.3340      2.00000
    161     -15.3225      2.00000
    162     -15.3096      2.00000
    163     -15.2959      2.00000
    164     -15.2806      2.00000
    165     -15.2665      2.00000
    166     -15.2519      2.00000
    167     -15.2305      2.00000
    168     -15.1969      2.00000
    169     -15.1911      2.00000
    170     -15.1826      2.00000
    171     -15.1608      2.00000
    172     -15.1494      2.00000
    173     -15.1332      2.00000
    174     -15.1230      2.00000
    175     -15.1180      2.00000
    176     -15.0996      2.00000
    177     -15.0953      2.00000
    178     -15.0683      2.00000
    179     -15.0491      2.00000
    180     -15.0396      2.00000
    181     -15.0226      2.00000
    182     -14.9882      2.00000
    183     -14.9732      2.00000
    184     -14.9646      2.00000
    185     -14.9534      2.00000
    186     -14.9198      2.00000
    187     -14.9165      2.00000
    188     -14.8918      2.00000
    189     -14.8865      2.00000
    190     -14.8753      2.00000
    191     -14.8469      2.00000
    192     -14.8310      2.00000
    193     -14.8134      2.00000
    194     -14.8114      2.00000
    195     -14.7297      2.00000
    196     -14.4683      2.00000
    197     -10.5796      2.00000
    198      -5.4573      2.00000
    199      -5.3828      2.00000
    200      -5.2960      2.00000
    201      -5.2856      2.00000
    202      -5.1964      2.00000
    203      -5.1737      2.00000
    204      -5.1396      2.00000
    205      -5.0454      2.00000
    206      -5.0271      2.00000
    207      -4.9784      2.00000
    208      -4.8849      2.00000
    209      -4.8714      2.00000
    210      -4.8539      2.00000
    211      -4.7681      2.00000
    212      -4.7382      2.00000
    213      -4.7215      2.00000
    214      -4.6751      2.00000
    215      -4.6086      2.00000
    216      -3.5892      2.00000
    217      -3.5456      2.00000
    218      -3.3816      2.00000
    219      -3.3267      2.00000
    220      -3.2826      2.00000
    221      -3.2358      2.00000
    222      -3.2179      2.00000
    223      -3.2041      2.00000
    224      -3.1615      2.00000
    225      -3.1497      2.00000
    226      -3.1036      2.00000
    227      -3.0724      2.00000
    228      -3.0644      2.00000
    229      -3.0555      2.00000
    230      -3.0284      2.00000
    231      -3.0068      2.00000
    232      -2.9812      2.00000
    233      -2.9592      2.00000
    234      -2.9118      2.00000
    235      -2.8968      2.00000
    236      -2.8852      2.00000
    237      -2.8795      2.00000
    238      -2.8624      2.00000
    239      -2.8352      2.00000
    240      -2.8169      2.00000
    241      -2.8083      2.00000
    242      -2.7917      2.00000
    243      -2.7656      2.00000
    244      -2.7424      2.00000
    245      -2.7248      2.00000
    246      -2.7207      2.00000
    247      -2.7004      2.00000
    248      -2.6879      2.00000
    249      -2.6720      2.00000
    250      -2.6499      2.00000
    251      -2.6270      2.00000
    252      -2.5936      2.00000
    253      -2.5735      2.00000
    254      -2.5728      2.00000
    255      -2.5503      2.00000
    256      -2.5144      2.00000
    257      -2.4996      2.00000
    258      -2.4626      2.00000
    259      -2.4463      2.00000
    260      -2.4345      2.00000
    261      -2.4232      2.00000
    262      -2.4042      2.00000
    263      -2.3447      2.00000
    264      -2.3184      2.00000
    265      -2.2982      2.00000
    266      -2.2859      2.00000
    267      -2.2675      2.00000
    268      -2.2416      2.00000
    269      -2.2224      2.00000
    270      -2.1829      2.00000
    271      -2.1273      2.00000
    272      -2.1050      2.00000
    273      -1.7096      2.00000
    274      -1.3262      2.00000
    275      -1.2515      2.00000
    276      -1.1985      2.00000
    277      -1.1607      2.00000
    278      -1.1328      2.00000
    279      -1.1168      2.00000
    280      -1.0430      2.00000
    281      -0.9943      2.00000
    282      -0.9685      2.00000
    283      -0.9579      2.00000
    284      -0.9185      2.00000
    285      -0.8813      2.00000
    286      -0.8687      2.00000
    287      -0.8398      2.00000
    288      -0.8292      2.00000
    289      -0.8130      2.00000
    290      -0.7975      2.00000
    291      -0.7882      2.00000
    292      -0.7686      2.00000
    293      -0.7533      2.00000
    294      -0.7411      2.00000
    295      -0.7102      2.00000
    296      -0.6924      2.00000
    297      -0.6892      2.00000
    298      -0.6604      2.00000
    299      -0.6489      2.00000
    300      -0.6187      2.00000
    301      -0.5939      2.00000
    302      -0.5846      2.00000
    303      -0.5551      2.00000
    304      -0.5452      2.00000
    305      -0.5312      2.00000
    306      -0.5150      2.00000
    307      -0.4896      2.00000
    308      -0.4816      2.00000
    309      -0.4608      2.00000
    310      -0.4363      2.00000
    311      -0.4290      2.00000
    312      -0.4186      2.00000
    313      -0.4076      2.00000
    314      -0.3858      2.00000
    315      -0.3646      2.00000
    316      -0.3626      2.00000
    317      -0.3454      2.00000
    318      -0.3289      2.00000
    319      -0.3186      2.00000
    320      -0.3109      2.00000
    321      -0.2884      2.00000
    322      -0.2475      2.00000
    323      -0.2321      2.00000
    324      -0.2266      2.00000
    325      -0.2171      2.00000
    326      -0.2051      2.00000
    327      -0.2039      2.00000
    328      -0.1814      2.00000
    329      -0.1688      2.00000
    330      -0.1354      2.00000
    331      -0.1066      2.00000
    332      -0.0988      2.00000
    333      -0.0882      2.00000
    334      -0.0824      2.00000
    335      -0.0518      2.00000
    336      -0.0388      2.00000
    337      -0.0187      2.00000
    338       0.0032      2.00000
    339       0.0338      2.00000
    340       0.0383      2.00000
    341       0.0636      2.00000
    342       0.0797      2.00000
    343       0.0981      2.00000
    344       0.1297      2.00000
    345       0.1619      2.00000
    346       0.1706      2.00000
    347       0.1855      2.00000
    348       0.2070      2.00000
    349       0.2400      2.00000
    350       0.2720      2.00000
    351       0.2891      2.00000
    352       0.3066      2.00000
    353       0.3316      2.00000
    354       0.3634      2.00000
    355       0.4154      2.00000
    356       0.4349      2.00000
    357       0.4684      2.00000
    358       0.4840      2.00000
    359       0.5294      2.00000
    360       0.5729      2.00000
    361       0.5925      2.00000
    362       0.5972      2.00000
    363       0.6234      2.00000
    364       0.6661      2.00000
    365       0.6837      2.00000
    366       0.7158      2.00000
    367       0.7723      2.00000
    368       0.8138      2.00000
    369       0.8512      2.00000
    370       0.8839      2.00000
    371       0.9102      2.00000
    372       0.9383      2.00000
    373       0.9519      2.00000
    374       0.9766      2.00000
    375       1.0076      2.00000
    376       1.0116      2.00000
    377       1.0216      2.00000
    378       1.0458      2.00000
    379       1.0597      2.00000
    380       1.0834      2.00000
    381       1.0931      2.00000
    382       1.1138      2.00000
    383       1.1251      2.00000
    384       1.1539      2.00000
    385       1.1586      2.00000
    386       1.1719      2.00000
    387       1.1821      2.00000
    388       1.2086      2.00000
    389       1.2372      2.00000
    390       1.2429      2.00000
    391       1.2594      2.00000
    392       1.2701      2.00000
    393       1.3053      2.00000
    394       1.3209      2.00000
    395       1.3354      2.00000
    396       1.3394      2.00000
    397       1.3527      2.00000
    398       1.3658      2.00000
    399       1.4025      2.00000
    400       1.4082      2.00000
    401       1.4163      2.00000
    402       1.4318      2.00000
    403       1.4390      2.00000
    404       1.4491      2.00000
    405       1.4616      2.00000
    406       1.4968      2.00000
    407       1.5038      2.00000
    408       1.5298      2.00000
    409       1.5486      2.00000
    410       1.5565      2.00000
    411       1.5746      2.00000
    412       1.5836      2.00000
    413       1.6158      2.00000
    414       1.6393      2.00000
    415       1.6694      2.00000
    416       1.6823      2.00000
    417       1.6909      2.00000
    418       1.7088      2.00000
    419       1.7324      2.00000
    420       1.7846      2.00000
    421       1.8015      2.00000
    422       1.8566      2.00000
    423       1.8710      2.00000
    424       1.9465      2.00000
    425       1.9618      2.00000
    426       3.0471      2.00000
    427       3.0979      2.00000
    428       3.3093      2.00000
    429       6.3125      0.00000
    430       7.7454      0.00000
    431       7.7606      0.00000
    432       7.9411      0.00000
    433       8.0223      0.00000
    434       8.1230      0.00000
    435       8.1695      0.00000
    436       8.2087      0.00000
    437       8.3203      0.00000
    438       8.3449      0.00000
    439       8.3768      0.00000
    440       8.3939      0.00000
    441       8.4217      0.00000
    442       8.4774      0.00000
    443       8.4992      0.00000
    444       8.5237      0.00000
    445       8.5854      0.00000
    446       8.5914      0.00000
    447       8.6239      0.00000
    448       8.6375      0.00000
    449       8.6501      0.00000
    450       8.7017      0.00000
    451       8.7237      0.00000
    452       8.7477      0.00000
    453       8.7736      0.00000
    454       8.7884      0.00000
    455       8.7953      0.00000
    456       8.8132      0.00000
    457       8.8439      0.00000
    458       8.8623      0.00000
    459       8.8711      0.00000
    460       8.9089      0.00000
    461       8.9355      0.00000
    462       8.9483      0.00000
    463       8.9560      0.00000
    464       8.9812      0.00000
    465       8.9888      0.00000
    466       9.0044      0.00000
    467       9.0347      0.00000
    468       9.0487      0.00000
    469       9.0764      0.00000
    470       9.0851      0.00000
    471       9.0938      0.00000
    472       9.1121      0.00000
    473       9.1245      0.00000
    474       9.1656      0.00000
    475       9.1789      0.00000
    476       9.1880      0.00000
    477       9.1918      0.00000
    478       9.2005      0.00000
    479       9.2233      0.00000
    480       9.2355      0.00000
    481       9.2535      0.00000
    482       9.2585      0.00000
    483       9.2745      0.00000
    484       9.2894      0.00000
    485       9.3172      0.00000
    486       9.3343      0.00000
    487       9.3418      0.00000
    488       9.3486      0.00000
    489       9.3564      0.00000
    490       9.3654      0.00000
    491       9.3799      0.00000
    492       9.4088      0.00000
    493       9.4385      0.00000
    494       9.4571      0.00000
    495       9.4661      0.00000
    496       9.4866      0.00000
    497       9.4932      0.00000
    498       9.5088      0.00000
    499       9.5215      0.00000
    500       9.5435      0.00000
    501       9.5664      0.00000
    502       9.5753      0.00000
    503       9.5837      0.00000
    504       9.6041      0.00000
    505       9.6323      0.00000
    506       9.6393      0.00000
    507       9.6511      0.00000
    508       9.6726      0.00000
    509       9.6898      0.00000
    510       9.7221      0.00000
    511       9.7393      0.00000
    512       9.7517      0.00000
    513       9.7668      0.00000
    514       9.7809      0.00000
    515       9.8077      0.00000
    516       9.8119      0.00000
    517       9.8419      0.00000
    518       9.8888      0.00000
    519       9.9004      0.00000
    520       9.9458      0.00000
    521       9.9665      0.00000
    522       9.9927      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
 12.391 -15.094   0.022  -0.067  -0.044  -0.028   0.084   0.055
-15.094  18.406  -0.029   0.085   0.056   0.036  -0.108  -0.070
  0.022  -0.029  -8.587   0.026   0.020  10.336  -0.034  -0.027
 -0.067   0.085   0.026  -8.664  -0.053  -0.034  10.440   0.071
 -0.044   0.056   0.020  -0.053  -8.618  -0.027   0.071  10.378
 -0.028   0.036  10.336  -0.034  -0.027 -12.293   0.046   0.036
  0.084  -0.108  -0.034  10.440   0.071   0.046 -12.433  -0.096
  0.055  -0.070  -0.027   0.071  10.378   0.036  -0.096 -12.350
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.084   0.255   0.167  -0.036   0.112   0.073
  0.522   0.138  -0.079   0.238   0.156  -0.020   0.062   0.040
 -0.084  -0.079   2.211  -0.037  -0.044   0.262  -0.036  -0.031
  0.255   0.238  -0.037   2.379   0.113  -0.036   0.378   0.080
  0.167   0.156  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.036  -0.020   0.262  -0.036  -0.031   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   0.307  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.26: 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  3115.06644  3115.06644  3115.06644
  Ewald  -16558.15251-16558.14570-15421.50463    -0.00482    -0.00431    -0.00516
  Hartree  5713.17639  5713.18122  6330.50387    -0.00323    -0.00209    -0.00200
  E(xc)   -4016.81977 -4016.81990 -4012.73566    -0.00013    -0.00001    -0.00000
  Local   -2269.09059 -2269.10520 -3980.93521     0.00528     0.00614     0.00705
  n-local -2153.20928 -2153.20886 -2165.76322     0.00089    -0.00001    -0.00014
  augment  1155.43755  1155.43974  1157.98671     0.00142     0.00003     0.00001
  Kinetic 14970.69617 14970.69515 14934.16468    -0.00039     0.00033     0.00031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.89560   -42.89711   -43.21703    -0.00097     0.00008     0.00006
  in kB     -41.94645   -41.94793   -42.26077    -0.00095     0.00008     0.00006
  external pressure =      -42.05 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
 -----------------------------------------------------------------------------------------------
   0.940E+02 0.611E+01 0.946E+02   -.112E+03 0.306E+01 -.122E+03   0.178E+02 -.917E+01 0.274E+02   0.429E-03 -.166E-03 0.551E-03
   0.148E+03 0.931E+01 0.581E+02   -.167E+03 -.107E+00 -.847E+02   0.185E+02 -.921E+01 0.265E+02   0.463E-03 -.120E-03 0.495E-03
   0.974E+02 0.666E+01 0.140E+03   -.116E+03 0.185E+01 -.167E+03   0.183E+02 -.852E+01 0.274E+02   0.486E-03 -.163E-03 0.493E-03
   -.117E+03 -.113E+02 -.135E+03   0.133E+03 0.439E+00 0.162E+03   -.166E+02 0.108E+02 -.270E+02   -.409E-03 0.191E-03 -.612E-03
   -.102E+03 -.105E+02 -.712E+02   0.120E+03 0.192E+01 0.980E+02   -.189E+02 0.857E+01 -.268E+02   -.489E-03 0.184E-03 -.509E-03
   -.884E+02 0.194E+00 -.103E+03   0.105E+03 -.109E+02 0.130E+03   -.163E+02 0.107E+02 -.268E+02   -.399E-03 0.209E-03 -.538E-03
   -.523E+02 0.783E+02 0.946E+02   0.533E+02 -.984E+02 -.122E+03   -.965E+00 0.200E+02 0.274E+02   -.702E-04 0.456E-03 0.553E-03
   -.821E+02 0.124E+03 0.581E+02   0.834E+02 -.144E+03 -.847E+02   -.127E+01 0.206E+02 0.265E+02   -.130E-03 0.460E-03 0.496E-03
   -.545E+02 0.811E+02 0.140E+03   0.563E+02 -.101E+03 -.167E+03   -.179E+01 0.201E+02 0.274E+02   -.103E-03 0.500E-03 0.491E-03
   0.680E+02 -.953E+02 -.135E+03   -.669E+02 0.115E+03 0.162E+03   -.108E+01 -.198E+02 -.270E+02   0.405E-04 -.452E-03 -.616E-03
   0.599E+02 -.827E+02 -.712E+02   -.619E+02 0.103E+03 0.980E+02   0.203E+01 -.206E+02 -.268E+02   0.839E-04 -.516E-03 -.514E-03
   0.440E+02 -.767E+02 -.103E+03   -.429E+02 0.961E+02 0.130E+03   -.110E+01 -.195E+02 -.268E+02   0.183E-04 -.451E-03 -.537E-03
   -.417E+02 -.845E+02 0.946E+02   0.586E+02 0.953E+02 -.122E+03   -.169E+02 -.108E+02 0.274E+02   -.358E-03 -.289E-03 0.550E-03
   -.659E+02 -.133E+03 0.581E+02   0.832E+02 0.144E+03 -.847E+02   -.172E+02 -.114E+02 0.265E+02   -.335E-03 -.341E-03 0.496E-03
   -.430E+02 -.877E+02 0.140E+03   0.595E+02 0.993E+02 -.167E+03   -.165E+02 -.116E+02 0.274E+02   -.379E-03 -.336E-03 0.488E-03
   0.485E+02 0.107E+03 -.135E+03   -.662E+02 -.116E+03 0.162E+03   0.177E+02 0.896E+01 -.270E+02   0.369E-03 0.260E-03 -.613E-03
   0.417E+02 0.932E+02 -.712E+02   -.586E+02 -.105E+03 0.980E+02   0.169E+02 0.121E+02 -.268E+02   0.402E-03 0.331E-03 -.509E-03
   0.444E+02 0.765E+02 -.103E+03   -.618E+02 -.853E+02 0.130E+03   0.174E+02 0.878E+01 -.268E+02   0.380E-03 0.240E-03 -.537E-03
   -.966E+02 -.957E+01 0.733E+02   0.115E+03 0.752E+00 -.101E+03   -.180E+02 0.882E+01 0.273E+02   -.427E-03 0.164E-03 0.393E-03
   -.114E+03 -.825E+01 0.114E+03   0.130E+03 -.309E+01 -.140E+03   -.153E+02 0.113E+02 0.254E+02   -.400E-03 0.242E-03 0.799E-03
   -.909E+02 -.705E+01 0.118E+03   0.109E+03 -.208E+01 -.146E+03   -.176E+02 0.913E+01 0.275E+02   -.429E-03 0.186E-03 0.457E-03
   0.877E+02 -.179E+01 -.124E+03   -.104E+03 0.126E+02 0.151E+03   0.161E+02 -.109E+02 -.268E+02   0.386E-03 -.194E-03 -.611E-03
   0.139E+03 0.135E+02 -.918E+02   -.156E+03 -.395E+01 0.121E+03   0.178E+02 -.960E+01 -.292E+02   0.406E-03 -.138E-03 -.245E-03
   0.820E+02 -.436E+01 -.806E+02   -.971E+02 0.157E+02 0.108E+03   0.152E+02 -.114E+02 -.272E+02   0.377E-03 -.222E-03 -.702E-03
   0.566E+02 -.788E+02 0.733E+02   -.579E+02 0.988E+02 -.101E+03   0.135E+01 -.200E+02 0.273E+02   0.720E-04 -.453E-03 0.393E-03
   0.643E+02 -.949E+02 0.114E+03   -.621E+02 0.114E+03 -.140E+03   -.215E+01 -.189E+02 0.254E+02   -.699E-05 -.470E-03 0.803E-03
   0.515E+02 -.752E+02 0.118E+03   -.525E+02 0.950E+02 -.146E+03   0.909E+00 -.198E+02 0.275E+02   0.528E-04 -.464E-03 0.459E-03
   -.423E+02 0.769E+02 -.124E+03   0.410E+02 -.962E+02 0.151E+03   0.134E+01 0.194E+02 -.268E+02   -.244E-04 0.433E-03 -.612E-03
   -.810E+02 0.113E+03 -.918E+02   0.816E+02 -.133E+03 0.121E+03   -.574E+00 0.202E+02 -.292E+02   -.837E-04 0.422E-03 -.247E-03
   -.372E+02 0.732E+02 -.806E+02   0.350E+02 -.920E+02 0.108E+03   0.226E+01 0.188E+02 -.272E+02   0.298E-05 0.436E-03 -.698E-03
   0.400E+02 0.884E+02 0.733E+02   -.566E+02 -.996E+02 -.101E+03   0.166E+02 0.112E+02 0.273E+02   0.355E-03 0.287E-03 0.392E-03
   0.500E+02 0.103E+03 0.114E+03   -.675E+02 -.111E+03 -.140E+03   0.175E+02 0.761E+01 0.254E+02   0.409E-03 0.227E-03 0.800E-03
   0.393E+02 0.822E+02 0.118E+03   -.561E+02 -.929E+02 -.146E+03   0.167E+02 0.107E+02 0.275E+02   0.373E-03 0.278E-03 0.456E-03
   -.454E+02 -.751E+02 -.124E+03   0.629E+02 0.836E+02 0.151E+03   -.175E+02 -.852E+01 -.268E+02   -.359E-03 -.236E-03 -.609E-03
   -.576E+02 -.127E+03 -.918E+02   0.748E+02 0.137E+03 0.121E+03   -.172E+02 -.106E+02 -.292E+02   -.324E-03 -.283E-03 -.246E-03
   -.448E+02 -.688E+02 -.806E+02   0.622E+02 0.763E+02 0.108E+03   -.174E+02 -.746E+01 -.272E+02   -.377E-03 -.211E-03 -.694E-03
   -.639E+02 -.252E+02 -.145E+02   0.896E+02 0.445E+02 0.145E+02   -.258E+02 -.193E+02 -.648E-02   -.576E-03 -.427E-03 -.224E-04
   -.561E+02 -.176E+02 -.115E+02   0.803E+02 0.393E+02 0.121E+02   -.242E+02 -.217E+02 -.555E+00   -.505E-03 -.383E-03 0.133E-03
   -.633E+02 -.201E+02 0.222E+02   0.890E+02 0.388E+02 -.217E+02   -.257E+02 -.187E+02 -.570E+00   -.616E-03 -.456E-03 -.132E-03
   0.658E+02 0.217E+02 -.330E+02   -.915E+02 -.410E+02 0.330E+02   0.257E+02 0.193E+02 0.802E-01   0.567E-03 0.418E-03 -.126E-03
   0.673E+02 0.147E+02 0.280E+02   -.933E+02 -.332E+02 -.288E+02   0.260E+02 0.185E+02 0.743E+00   0.654E-03 0.487E-03 0.174E-03
   0.633E+02 0.266E+02 0.760E+01   -.891E+02 -.461E+02 -.777E+01   0.257E+02 0.195E+02 0.171E+00   0.603E-03 0.457E-03 -.352E-04
   0.538E+02 -.427E+02 -.145E+02   -.833E+02 0.554E+02 0.145E+02   0.295E+02 -.127E+02 -.646E-02   0.654E-03 -.284E-03 -.223E-04
   0.433E+02 -.398E+02 -.115E+02   -.742E+02 0.499E+02 0.121E+02   0.309E+02 -.101E+02 -.555E+00   0.583E-03 -.245E-03 0.131E-03
   0.490E+02 -.447E+02 0.222E+02   -.781E+02 0.577E+02 -.217E+02   0.290E+02 -.129E+02 -.570E+00   0.700E-03 -.303E-03 -.131E-03
   -.517E+02 0.461E+02 -.330E+02   0.813E+02 -.587E+02 0.330E+02   -.296E+02 0.126E+02 0.804E-01   -.643E-03 0.281E-03 -.125E-03
   -.463E+02 0.509E+02 0.280E+02   0.754E+02 -.642E+02 -.288E+02   -.290E+02 0.133E+02 0.744E+00   -.747E-03 0.322E-03 0.174E-03
   -.547E+02 0.416E+02 0.761E+01   0.844E+02 -.541E+02 -.778E+01   -.298E+02 0.125E+02 0.171E+00   -.696E-03 0.293E-03 -.354E-04
   0.101E+02 0.679E+02 -.145E+02   -.630E+01 -.999E+02 0.145E+02   -.380E+01 0.319E+02 -.642E-02   -.833E-04 0.708E-03 -.223E-04
   0.128E+02 0.574E+02 -.115E+02   -.613E+01 -.892E+02 0.121E+02   -.668E+01 0.318E+02 -.555E+00   -.785E-04 0.627E-03 0.132E-03
   0.142E+02 0.648E+02 0.222E+02   -.109E+02 -.965E+02 -.217E+02   -.334E+01 0.316E+02 -.570E+00   -.884E-04 0.764E-03 -.133E-03
   -.141E+02 -.679E+02 -.330E+02   0.102E+02 0.998E+02 0.330E+02   0.386E+01 -.319E+02 0.805E-01   0.796E-04 -.696E-03 -.126E-03
   -.209E+02 -.656E+02 0.280E+02   0.179E+02 0.974E+02 -.288E+02   0.300E+01 -.318E+02 0.743E+00   0.953E-04 -.808E-03 0.173E-03
   -.866E+01 -.681E+02 0.761E+01   0.462E+01 0.100E+03 -.778E+01   0.403E+01 -.320E+02 0.171E+00   0.958E-04 -.748E-03 -.342E-04
   -.859E+02 0.115E+02 -.119E+02   0.114E+03 0.338E+01 0.110E+02   -.285E+02 -.149E+02 0.892E+00   -.531E-03 -.281E-03 0.451E-05
   -.708E+02 -.549E+01 -.630E+01   0.969E+02 0.215E+02 0.568E+01   -.261E+02 -.160E+02 0.619E+00   -.483E-03 -.310E-03 0.145E-03
   -.885E+02 0.118E+02 0.328E+02   0.117E+03 0.271E+01 -.346E+02   -.288E+02 -.145E+02 0.182E+01   -.561E-03 -.295E-03 -.843E-04
   0.872E+02 -.155E+02 -.257E+02   -.116E+03 0.363E+00 0.245E+02   0.283E+02 0.151E+02 0.114E+01   0.521E-03 0.282E-03 -.986E-04
   0.106E+03 -.331E+02 0.150E+02   -.136E+03 0.186E+02 -.128E+02   0.304E+02 0.144E+02 -.221E+01   0.572E-03 0.323E-03 0.977E-04
   0.853E+02 -.131E+02 0.793E+01   -.114E+03 -.178E+01 -.859E+01   0.283E+02 0.149E+02 0.660E+00   0.549E-03 0.311E-03 -.213E-04
   0.329E+02 -.802E+02 -.119E+02   -.601E+02 0.973E+02 0.110E+02   0.271E+02 -.172E+02 0.892E+00   0.512E-03 -.319E-03 0.331E-05
   0.402E+02 -.586E+02 -.630E+01   -.670E+02 0.732E+02 0.567E+01   0.269E+02 -.146E+02 0.620E+00   0.512E-03 -.264E-03 0.144E-03
   0.340E+02 -.825E+02 0.328E+02   -.610E+02 0.100E+03 -.346E+02   0.269E+02 -.177E+02 0.182E+01   0.531E-03 -.336E-03 -.844E-04
   -.302E+02 0.833E+02 -.257E+02   0.575E+02 -.100E+03 0.245E+02   -.272E+02 0.170E+02 0.114E+01   -.507E-03 0.312E-03 -.993E-04
   -.242E+02 0.108E+03 0.150E+02   0.519E+02 -.127E+03 -.128E+02   -.277E+02 0.191E+02 -.221E+01   -.571E-03 0.335E-03 0.971E-04
   -.313E+02 0.804E+02 0.793E+01   0.584E+02 -.975E+02 -.859E+01   -.270E+02 0.171E+02 0.660E+00   -.545E-03 0.319E-03 -.211E-04
   0.529E+02 0.686E+02 -.119E+02   -.543E+02 -.101E+03 0.110E+02   0.130E+01 0.321E+02 0.892E+00   0.219E-04 0.601E-03 0.527E-05
   0.306E+02 0.641E+02 -.630E+01   -.299E+02 -.947E+02 0.567E+01   -.776E+00 0.306E+02 0.620E+00   -.278E-04 0.573E-03 0.144E-03
   0.544E+02 0.707E+02 0.328E+02   -.563E+02 -.103E+03 -.346E+02   0.182E+01 0.322E+02 0.182E+01   0.260E-04 0.625E-03 -.854E-04
   -.570E+02 -.678E+02 -.257E+02   0.581E+02 0.999E+02 0.245E+02   -.108E+01 -.321E+02 0.114E+01   -.166E-04 -.595E-03 -.983E-04
   -.815E+02 -.750E+02 0.150E+02   0.842E+02 0.109E+03 -.128E+02   -.269E+01 -.335E+02 -.221E+01   -.631E-05 -.656E-03 0.995E-04
   -.540E+02 -.674E+02 0.793E+01   0.553E+02 0.993E+02 -.859E+01   -.127E+01 -.319E+02 0.660E+00   -.590E-05 -.629E-03 -.212E-04
   -.672E-03 -.872E-03 0.111E+02   0.666E-03 0.886E-03 -.440E+02   0.762E-05 -.150E-04 0.329E+02   0.101E-05 0.687E-06 -.206E-04
   0.341E-04 -.177E-03 0.791E+02   -.573E-04 0.182E-03 -.805E+02   0.186E-04 -.435E-05 0.135E+01   -.438E-06 -.143E-06 0.150E-03
   -.878E-04 -.107E-02 0.571E+02   -.109E-03 0.104E-02 -.898E+02   0.197E-03 0.259E-04 0.327E+02   -.605E-06 -.576E-06 -.122E-03
   0.307E-03 0.378E-03 -.393E+02   -.256E-03 -.336E-03 0.587E+01   -.515E-04 -.388E-04 0.334E+02   -.180E-06 -.994E-06 -.145E-03
   0.382E-04 0.193E-03 0.263E+02   -.627E-04 -.885E-04 -.591E+02   0.219E-04 -.105E-03 0.328E+02   0.227E-06 -.151E-06 -.463E-04
   0.107E+03 0.482E+02 -.276E+02   -.105E+03 -.490E+02 0.272E+02   -.197E+01 0.739E+00 0.360E+00   0.596E-04 0.707E-04 -.195E-04
   0.150E+03 0.187E+03 -.640E+01   -.147E+03 -.185E+03 0.721E+01   -.324E+01 -.249E+01 -.811E+00   0.117E-03 0.105E-03 0.245E-03
   0.108E+03 0.485E+02 0.497E+02   -.107E+03 -.496E+02 -.497E+02   -.198E+01 0.111E+01 0.618E-01   0.610E-04 0.441E-04 -.159E-03
   -.117E+03 -.584E+02 -.733E+02   0.115E+03 0.591E+02 0.730E+02   0.186E+01 -.782E+00 0.301E+00   -.770E-04 -.115E-03 -.213E-03
   -.106E+03 -.290E+02 0.697E+02   0.106E+03 0.329E+02 -.694E+02   -.110E-01 -.392E+01 -.285E+00   -.280E-04 -.524E-04 0.218E-03
   -.106E+03 -.482E+02 0.752E+01   0.104E+03 0.488E+02 -.780E+01   0.196E+01 -.634E+00 0.282E+00   -.531E-04 -.684E-04 -.695E-04
   -.953E+02 0.687E+02 -.276E+02   0.950E+02 -.666E+02 0.272E+02   0.346E+00 -.208E+01 0.360E+00   -.921E-04 0.175E-04 -.198E-04
   -.237E+03 0.366E+02 -.640E+01   0.233E+03 -.350E+02 0.721E+01   0.377E+01 -.156E+01 -.811E+00   -.151E-03 0.491E-04 0.244E-03
   -.962E+02 0.697E+02 0.497E+02   0.962E+02 -.674E+02 -.497E+02   0.296E-01 -.227E+01 0.618E-01   -.676E-04 0.308E-04 -.158E-03
   0.109E+03 -.724E+02 -.733E+02   -.109E+03 0.704E+02 0.730E+02   -.252E+00 0.200E+01 0.301E+00   0.139E-03 -.948E-05 -.214E-03
   0.782E+02 -.774E+02 0.697E+02   -.816E+02 0.755E+02 -.694E+02   0.340E+01 0.195E+01 -.285E+00   0.614E-04 0.101E-05 0.219E-03
   0.947E+02 -.676E+02 0.752E+01   -.943E+02 0.656E+02 -.780E+01   -.431E+00 0.202E+01 0.282E+00   0.870E-04 -.134E-04 -.688E-04
   -.118E+02 -.117E+03 -.276E+02   0.102E+02 0.116E+03 0.272E+02   0.163E+01 0.134E+01 0.360E+00   0.343E-04 -.891E-04 -.192E-04
   0.869E+02 -.224E+03 -.640E+01   -.864E+02 0.220E+03 0.721E+01   -.536E+00 0.405E+01 -.811E+00   0.346E-04 -.152E-03 0.244E-03
   -.123E+02 -.118E+03 0.497E+02   0.103E+02 0.117E+03 -.497E+02   0.195E+01 0.116E+01 0.618E-01   0.635E-05 -.758E-04 -.157E-03
   0.809E+01 0.131E+03 -.733E+02   -.649E+01 -.130E+03 0.730E+02   -.161E+01 -.122E+01 0.301E+00   -.627E-04 0.126E-03 -.213E-03
   0.279E+02 0.106E+03 0.697E+02   -.246E+02 -.108E+03 -.694E+02   -.339E+01 0.197E+01 -.285E+00   -.310E-04 0.503E-04 0.221E-03
   0.112E+02 0.116E+03 0.752E+01   -.972E+01 -.114E+03 -.780E+01   -.153E+01 -.138E+01 0.282E+00   -.331E-04 0.839E-04 -.697E-04
   -.664E-03 -.781E-03 -.987E+02   0.638E-03 0.786E-03 0.984E+02   0.300E-04 0.778E-05 0.298E+00   -.116E-05 0.392E-06 -.240E-03
   0.152E-02 0.392E-02 -.187E+02   -.150E-02 -.388E-02 0.185E+02   -.201E-04 -.539E-04 0.237E+00   0.174E-05 0.980E-06 -.279E-03
   0.155E-02 0.166E-02 -.714E+02   -.153E-02 -.164E-02 0.710E+02   -.186E-04 -.124E-04 0.423E+00   -.172E-05 -.192E-06 -.173E-03
   -.189E-02 -.113E-03 -.412E+01   0.184E-02 0.142E-03 0.369E+01   0.520E-04 -.267E-04 0.433E+00   0.812E-06 -.672E-06 0.869E-04
   0.530E-03 0.462E-03 0.931E+02   -.507E-03 -.446E-03 -.934E+02   -.222E-04 -.144E-04 0.267E+00   0.239E-06 0.121E-05 0.242E-03
   -.857E-03 -.224E-02 0.341E+02   0.856E-03 0.220E-02 -.348E+02   0.237E-05 0.383E-04 0.760E+00   0.143E-05 0.716E-06 0.262E-03
   -.921E-03 -.784E-03 -.101E+03   0.919E-03 0.769E-03 0.101E+03   0.753E-06 0.571E-05 0.272E+00   0.130E-05 0.454E-06 -.373E-03
   0.164E-02 0.206E-02 0.478E+01   -.164E-02 -.203E-02 -.263E+01   -.712E-05 -.268E-04 -.215E+01   -.116E-06 -.902E-06 0.191E-03
   0.490E-03 0.199E-02 -.261E+02   -.471E-03 -.196E-02 0.261E+02   -.335E-04 -.504E-04 0.377E-01   0.118E-05 0.104E-05 -.436E-03
   0.236E-02 0.168E-02 0.755E+01   -.232E-02 -.165E-02 -.811E+01   -.461E-04 -.289E-04 0.564E+00   -.258E-05 -.103E-06 0.425E-04
   0.526E-03 -.463E-03 0.107E+03   -.521E-03 0.442E-03 -.105E+03   -.104E-04 0.783E-05 -.162E+01   -.138E-05 0.124E-05 0.618E-03
   0.178E-02 0.266E-02 0.744E+02   -.176E-02 -.264E-02 -.748E+02   -.258E-04 -.297E-04 0.400E+00   -.311E-06 -.560E-06 0.334E-04
   0.919E+01 0.410E+02 -.115E+02   -.103E+02 -.402E+02 0.113E+02   0.107E+01 -.768E+00 0.132E+00   0.635E-04 0.309E-04 -.137E-04
   0.385E+02 0.317E+02 -.812E+01   -.406E+02 -.311E+02 0.881E+01   0.217E+01 -.629E+00 -.685E+00   0.710E-04 0.194E-04 0.131E-03
   0.823E+01 0.393E+02 0.235E+02   -.943E+01 -.383E+02 -.236E+02   0.120E+01 -.936E+00 0.111E+00   0.551E-04 0.332E-04 -.974E-04
   -.149E+02 -.446E+02 -.253E+02   0.160E+02 0.438E+02 0.253E+02   -.103E+01 0.758E+00 -.746E-01   -.685E-04 -.226E-04 -.107E-03
   -.140E+02 -.494E+02 0.200E+02   0.142E+02 0.486E+02 -.194E+02   -.211E+00 0.818E+00 -.599E+00   -.741E-04 -.271E-04 0.133E-03
   -.957E+01 -.414E+02 0.639E+01   0.107E+02 0.408E+02 -.651E+01   -.110E+01 0.641E+00 0.119E+00   -.528E-04 -.288E-04 -.322E-04
   -.401E+02 -.125E+02 -.115E+02   0.400E+02 0.112E+02 0.113E+02   0.132E+00 0.131E+01 0.132E+00   -.589E-04 0.408E-04 -.135E-04
   -.467E+02 0.174E+02 -.812E+01   0.473E+02 -.196E+02 0.880E+01   -.539E+00 0.219E+01 -.685E+00   -.518E-04 0.516E-04 0.129E-03
   -.381E+02 -.125E+02 0.235E+02   0.379E+02 0.110E+02 -.236E+02   0.210E+00 0.151E+01 0.111E+00   -.578E-04 0.296E-04 -.970E-04
   0.461E+02 0.934E+01 -.253E+02   -.459E+02 -.807E+01 0.253E+02   -.143E+00 -.127E+01 -.746E-01   0.540E-04 -.475E-04 -.107E-03
   0.498E+02 0.126E+02 0.200E+02   -.492E+02 -.120E+02 -.194E+02   -.603E+00 -.592E+00 -.599E+00   0.586E-04 -.514E-04 0.131E-03
   0.406E+02 0.124E+02 0.639E+01   -.406E+02 -.111E+02 -.651E+01   -.692E-02 -.127E+01 0.119E+00   0.526E-04 -.325E-04 -.338E-04
   0.309E+02 -.285E+02 -.115E+02   -.297E+02 0.290E+02 0.113E+02   -.120E+01 -.539E+00 0.132E+00   -.457E-05 -.711E-04 -.129E-04
   0.826E+01 -.492E+02 -.812E+01   -.662E+01 0.508E+02 0.880E+01   -.163E+01 -.156E+01 -.685E+00   -.186E-04 -.713E-04 0.131E-03
   0.299E+02 -.268E+02 0.235E+02   -.285E+02 0.273E+02 -.236E+02   -.141E+01 -.572E+00 0.111E+00   0.246E-05 -.638E-04 -.973E-04
   -.311E+02 0.352E+02 -.253E+02   0.299E+02 -.357E+02 0.253E+02   0.117E+01 0.511E+00 -.746E-01   0.154E-04 0.700E-04 -.107E-03
   -.358E+02 0.368E+02 0.200E+02   0.350E+02 -.366E+02 -.194E+02   0.814E+00 -.226E+00 -.599E+00   0.136E-04 0.775E-04 0.134E-03
   -.311E+02 0.290E+02 0.639E+01   0.300E+02 -.296E+02 -.651E+01   0.110E+01 0.629E+00 0.119E+00   0.253E-05 0.592E-04 -.348E-04
   0.271E-04 0.120E-03 -.956E+02   -.341E-04 -.133E-03 0.103E+03   0.721E-05 0.146E-04 -.787E+01   -.357E-07 -.611E-07 -.111E-05
   -.105E-03 0.192E-03 -.760E+02   0.113E-03 -.216E-03 0.839E+02   -.670E-05 0.269E-04 -.788E+01   0.313E-07 0.258E-07 0.122E-04
   -.117E-05 -.116E-03 -.784E+02   -.170E-05 0.121E-03 0.863E+02   0.469E-05 -.451E-05 -.788E+01   0.104E-06 0.176E-07 -.504E-05
   -.303E-03 -.198E-03 -.687E+02   0.342E-03 0.207E-03 0.766E+02   -.423E-04 -.727E-05 -.791E+01   -.384E-07 -.730E-07 -.194E-04
 -----------------------------------------------------------------------------------------------
   -.776E-03 0.197E-03 -.997E+02   0.165E-13 -.882E-13 -.441E-12   0.755E-03 -.263E-03 0.997E+02   -.988E-06 0.468E-05 -.159E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82906      0.67655      0.42979        -0.000628     -0.004623     -0.007805
      2.65552      0.65764      7.33516        -0.006853     -0.012036     -0.007186
      2.78626      0.65572     14.28391        -0.007893      0.000306      0.000792
      1.83292      7.53877      6.39743        -0.011054      0.000815      0.010152
      1.88305      7.63146     13.25684         0.003683     -0.006325     -0.001143
      1.87678      7.54589     20.21238        -0.009322      0.000617      0.008977
      7.55172      2.11175      0.42979         0.004321      0.001768     -0.007810
      7.65488      1.97091      7.33518         0.013864      0.000068     -0.007196
      7.59116      2.08510     14.28391         0.003721     -0.006994      0.000791
     -2.66915      6.09038      6.39743         0.004805     -0.009959      0.010153
     -2.77450      6.08746     13.25683         0.003651      0.006356     -0.001136
     -2.69726      6.12482     20.21237         0.004129     -0.008407      0.008980
      3.94746      5.48411      0.42979        -0.003678      0.002851     -0.007804
      4.01785      5.64386      7.33518        -0.007005      0.011988     -0.007199
      3.95083      5.53158     14.28391         0.004190      0.006714      0.000786
      0.83623      2.91567      6.39743         0.006223      0.009145      0.010159
      0.89145      2.82589     13.25682        -0.007334     -0.000018     -0.001138
      0.82047      2.87411     20.21237         0.005228      0.007768      0.008974
      1.93994      7.60582      3.89356        -0.001986      0.002049     -0.006918
      1.70237      7.51535     10.74526        -0.005976     -0.003652     -0.004260
      1.93998      7.59600     17.71102        -0.001800      0.003701     -0.007956
      2.90471      0.73407      2.92894         0.010771      0.002095      0.007328
      2.70708      0.69178      9.80010         0.000259     -0.010380      0.007231
      2.95228      0.75497     16.77755         0.014920      0.000437      0.010977
     -2.78074      6.14954      3.89356        -0.000782     -0.002745     -0.006931
     -2.58358      5.98902     10.74525         0.006150     -0.003357     -0.004268
     -2.77225      6.15448     17.71102        -0.002294     -0.003381     -0.007953
      7.46408      2.14851      2.92894        -0.007211      0.008318      0.007311
      7.59949      1.99853      9.80011         0.008848      0.005443      0.007214
      7.42219      2.17928     16.77755        -0.007824      0.012712      0.010966
      0.84079      2.78945      3.89356         0.002754      0.000696     -0.006940
      0.88122      3.04045     10.74525        -0.000180      0.007016     -0.004270
      0.83226      2.79433     17.71102         0.004078     -0.000296     -0.007954
      3.95945      5.38982      2.92894        -0.003594     -0.010383      0.007328
      4.02164      5.58209      9.80011        -0.009127      0.004942      0.007212
      3.95376      5.33816     16.77756        -0.007079     -0.013140      0.010962
     -0.84553      4.02347      1.68372         0.004656      0.009591      0.002343
     -0.81262      3.96486      8.56281         0.008390      0.007321     -0.000370
     -0.83521      4.01466     15.52319         0.004301      0.009833      0.003087
      5.63425      4.22682      5.14281        -0.004716     -0.008057     -0.000141
      5.67468      4.16913     11.98965        -0.004047     -0.005137      0.002508
      5.62765      4.24073     18.96476        -0.005720     -0.009269      0.001112
      1.71441      5.52842      1.68372        -0.010602     -0.000779      0.002350
      1.74872      5.58622      8.56281        -0.010546      0.003617     -0.000378
      1.71689      5.54178     15.52320        -0.010649     -0.001236      0.003086
      3.07450      2.76600      5.14280         0.009326     -0.000053     -0.000133
      3.10425      2.82986     11.98964         0.006452     -0.000969      0.002507
      3.06576      2.75333     18.96475         0.010871     -0.000314      0.001115
     -0.86888      6.99293      1.68372         0.005949     -0.008796      0.002348
     -0.93610      6.99372      8.56280         0.002145     -0.010940     -0.000376
     -0.88167      6.98840     15.52319         0.006370     -0.008616      0.003086
      5.61948      1.27959      5.14281        -0.004615      0.008127     -0.000127
      5.54932      1.27344     11.98965        -0.002421      0.006077      0.002503
      5.63483      1.27836     18.96475        -0.005145      0.009583      0.001107
      5.02224      1.03030      1.63031         0.013944     -0.003821     -0.003517
      4.86280      1.04842      8.52326         0.012808      0.004712     -0.005054
      5.02584      1.01982     15.40974         0.013791     -0.003588     -0.006789
     -0.26257      7.23952      5.07382        -0.015031      0.005636      0.000626
     -0.34027      7.23252     12.13153        -0.011260      0.004819      0.003605
     -0.24516      7.23715     18.92329        -0.013117      0.001723      0.001118
      6.14878      3.83423      1.63031        -0.003664      0.013984     -0.003530
      6.21280      3.68710      8.52324        -0.010495      0.008753     -0.005045
      6.15606      3.84260     15.40973        -0.003783      0.013743     -0.006777
     -1.36226      4.42526      5.07382         0.002627     -0.015815      0.000622
     -1.31733      4.36148     12.13155         0.001459     -0.012157      0.003610
     -1.36890      4.44152     18.92330         0.005034     -0.012218      0.001125
      3.15722      3.40788      1.63031        -0.010268     -0.010169     -0.003524
      3.25264      3.53688      8.52325        -0.002336     -0.013464     -0.005047
      3.14633      3.41000     15.40973        -0.009975     -0.010158     -0.006774
      1.62482      4.88003      5.07382         0.012384      0.010178      0.000622
      1.65759      4.95083     12.13154         0.009809      0.007332      0.003612
      1.61405      4.86615     18.92329         0.008075      0.010459      0.001128
      4.77608      8.27241      1.91610         0.000002     -0.000000     -0.011371
      9.55215      0.00000     11.88552        -0.000005      0.000001     -0.016862
      4.77608      8.27240     15.89514        -0.000000      0.000001     -0.005987
      0.00000      0.00000      5.29342        -0.000001      0.000003     -0.012385
      9.55215      0.00000     19.18176        -0.000002     -0.000000     -0.016038
      1.19586      2.07256      1.63773        -0.005869     -0.001864     -0.000340
      1.28319      2.34770      8.62750         0.004203     -0.000786     -0.002319
      1.17949      2.03789     15.46407        -0.005775     -0.004941     -0.001980
      3.57577      6.21226      5.07423         0.008013      0.001698     -0.000223
      3.65984      6.41492     12.06777         0.011056      0.000287      0.001898
      3.57844      6.19531     18.91602         0.006151      0.001163     -0.000875
      2.38326      8.27177      1.63774         0.004546     -0.004147     -0.000343
      2.10131      8.20983      8.62750        -0.001407      0.004020     -0.002326
      7.19754      0.00252     15.46407         0.007165     -0.002529     -0.001975
     -2.39178      8.26299      5.07422        -0.005483      0.006081     -0.000220
     -2.60933      8.23447     12.06777        -0.005778      0.009437      0.001894
      2.39764      0.00137     18.91601        -0.004085      0.004746     -0.000869
     -3.57912      6.20048      1.63773         0.001326      0.006019     -0.000341
     -3.38450      5.98729      8.62750        -0.002786     -0.003253     -0.002320
      5.95120      6.23199     15.46407        -0.001395      0.007480     -0.001983
     -1.18399      2.06957      5.07422        -0.002535     -0.007796     -0.000226
     -1.05051      1.89544     12.06777        -0.005282     -0.009727      0.001898
      8.35215      2.07573     18.91602        -0.002064     -0.005909     -0.000871
     -0.00000      5.51493      6.83214         0.000003      0.000014      0.001841
      0.00001      5.51495     13.81594        -0.000005     -0.000007      0.000214
      0.00000      5.51494     20.65666         0.000001      0.000008      0.000608
      4.77607      2.75746      6.80590         0.000001      0.000001     -0.002667
      4.77607      2.75747     13.71838         0.000001      0.000003     -0.002530
      4.77607      2.75746     20.62904         0.000003      0.000004     -0.003960
      4.77608      2.75747      3.37035         0.000000     -0.000008     -0.000017
      4.77609      2.75748     10.34763         0.000001      0.000000      0.005661
      4.77608      2.75748     17.18647        -0.000013     -0.000021      0.003436
     -0.00000      5.51494      3.35081        -0.000004     -0.000002     -0.001927
     -0.00000      5.51494     10.40420        -0.000006     -0.000011      0.003019
     -0.00000      5.51494     17.19866        -0.000006     -0.000002     -0.000988
      3.66832      0.25175      1.66305         0.000626      0.004036     -0.000926
      3.51659      0.23980      8.56305        -0.004505      0.004551     -0.002639
      3.66851      0.25073     15.49257         0.000353      0.001774      0.005296
      1.08892      8.02212      5.12197        -0.000433     -0.001153      0.005293
      1.00056      8.01658     12.04629        -0.004322      0.003014     -0.006553
      1.10655      8.02198     18.94824         0.000172     -0.002650     -0.001296
      7.49998      3.05098      1.66305        -0.003803     -0.001490     -0.000879
      7.58618      2.92555      8.56306        -0.001682     -0.006163     -0.002629
      7.50077      3.05166     15.49257        -0.001707     -0.000557      0.005280
     -2.71576      5.20438      5.12197         0.001230      0.000171      0.005319
     -2.66676      5.13064     12.04629        -0.000456     -0.005265     -0.006561
     -2.72444      5.21973     18.94824         0.002218      0.001464     -0.001311
      3.15994      4.96968      1.66305         0.003161     -0.002568     -0.000926
      3.22546      5.10705      8.56306         0.006190      0.001632     -0.002625
      3.15896      4.97002     15.49257         0.001343     -0.001199      0.005285
      1.62683      3.31831      5.12197        -0.000748      0.000955      0.005307
      1.66620      3.39761     12.04629         0.004790      0.002220     -0.006557
      1.61788      3.30311     18.94824        -0.002374      0.001219     -0.001311
      4.77608      8.27241      6.26897         0.000000      0.000001      0.011049
      4.77608      8.27241     20.15917         0.000001      0.000003      0.015199
      4.77608      8.27241      2.89394         0.000002      0.000001      0.010492
      4.77608      8.27240     16.87245        -0.000003      0.000002      0.011107
 -----------------------------------------------------------------------------------
    total drift:                               -0.000022     -0.000061     -0.007453


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -917.82049453 eV

  energy  without entropy=     -917.82049453  energy(sigma->0) =     -917.82049453
 
 d Force = 0.9669820E-02[ 0.121E-02, 0.181E-01]  d Energy = 0.9595322E-02 0.745E-04
 d Force = 0.2105403E+02[ 0.210E+02, 0.212E+02]  d Ewald  = 0.2105396E+02 0.666E-04


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -42.89560     -0.00097      0.00006
     -0.00097    -42.89711      0.00008
      0.00006      0.00008    -43.21703
  FORCES: max atom, RMS     0.018528    0.010451
  FORCE total and by dimension    0.118702    0.016862
  Stress total and by dimension   74.484271   43.217030
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.272E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0571
 eigenvalue spectrum of G is  1.0571


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


    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   :      60749.28 KBytes
  max/ min on nodes  :       5673.98       4738.94

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   14.35: 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    1.72: real time    1.72
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.80: real time    1.81

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.1553140E-03  (-0.2961278E-02)
 number of electron     855.9999969 magnetization 
 augmentation part      122.1255980 magnetization 

 Broyden mixing:
  rms(total) = 0.71773E-02    rms(broyden)= 0.71687E-02
  rms(prec ) = 0.72441E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48538.98048660
  -Hartree energ DENC   =    -17755.78754965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.28150048
  PAW double counting   =    101337.25722664  -101330.61318064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.51041953
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82065001 eV

  energy without entropy =     -917.82065001  energy(sigma->0) =     -917.82065001


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




----------------------------------------- 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    0.69: 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  :  4164
 total energy-change (2. order) :-0.6021447E-04  (-0.8306800E-04)
 number of electron     855.9999969 magnetization 
 augmentation part      122.1261908 magnetization 

 Broyden mixing:
  rms(total) = 0.20250E-02    rms(broyden)= 0.20184E-02
  rms(prec ) = 0.21276E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1132
  1.1132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48538.98048660
  -Hartree energ DENC   =    -17755.50814419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.26193945
  PAW double counting   =    101312.47652350  -101305.83067600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.77212566
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82071023 eV

  energy without entropy =     -917.82071023  energy(sigma->0) =     -917.82071023


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




----------------------------------------- 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    0.86: real time    0.86
    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    1.40: real time    1.41

 eigenvalue-minimisations  :  4786
 total energy-change (2. order) : 0.1336703E-04  (-0.3144106E-05)
 number of electron     855.9999969 magnetization 
 augmentation part      122.1257534 magnetization 

 Broyden mixing:
  rms(total) = 0.10956E-02    rms(broyden)= 0.10945E-02
  rms(prec ) = 0.11472E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6131
  1.0089  2.2173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48538.98048660
  -Hartree energ DENC   =    -17755.48455711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.26130094
  PAW double counting   =    101306.85723234  -101300.20551576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.80092995
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82069686 eV

  energy without entropy =     -917.82069686  energy(sigma->0) =     -917.82069686


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




----------------------------------------- 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    0.72
    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    1.25: real time    1.26

 eigenvalue-minimisations  :  3966
 total energy-change (2. order) : 0.1987806E-05  (-0.2068150E-05)
 number of electron     855.9999969 magnetization 
 augmentation part      122.1250540 magnetization 

 Broyden mixing:
  rms(total) = 0.36196E-03    rms(broyden)= 0.36135E-03
  rms(prec ) = 0.38185E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4484
  2.2370  1.0541  1.0541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48538.98048660
  -Hartree energ DENC   =    -17755.48281653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.26181484
  PAW double counting   =    101300.81086357  -101294.15138987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.81093956
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82069487 eV

  energy without entropy =     -917.82069487  energy(sigma->0) =     -917.82069487


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




----------------------------------------- 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    0.46: real time    0.46
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.95: real time    0.96

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.2862362E-07  (-0.1281262E-06)
 number of electron     855.9999969 magnetization 
 augmentation part      122.1250540 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48538.98048660
  -Hartree energ DENC   =    -17755.46997974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.26049107
  PAW double counting   =    101299.62361784  -101292.96257323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.82402352
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82069490 eV

  energy without entropy =     -917.82069490  energy(sigma->0) =     -917.82069490


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




 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 -71.6057       2 -71.9230       3 -71.2643       4 -71.7927       5 -71.2709
       6 -71.4654       7 -71.6057       8 -71.9230       9 -71.2643      10 -71.7927
      11 -71.2709      12 -71.4654      13 -71.6057      14 -71.9230      15 -71.2643
      16 -71.7927      17 -71.2709      18 -71.4654      19 -71.7778      20 -71.4358
      21 -71.4247      22 -71.6512      23 -71.7810      24 -71.3095      25 -71.7778
      26 -71.4358      27 -71.4247      28 -71.6512      29 -71.7810      30 -71.3095
      31 -71.7778      32 -71.4358      33 -71.4247      34 -71.6512      35 -71.7810
      36 -71.3095      37 -71.8625      38 -72.1069      39 -71.5619      40 -72.0230
      41 -71.5527      42 -71.6673      43 -71.8625      44 -72.1069      45 -71.5620
      46 -72.0230      47 -71.5527      48 -71.6673      49 -71.8625      50 -72.1069
      51 -71.5620      52 -72.0230      53 -71.5527      54 -71.6673      55 -71.8382
      56 -72.2241      57 -71.5131      58 -71.9967      59 -71.4127      60 -71.6655
      61 -71.8382      62 -72.2241      63 -71.5131      64 -71.9967      65 -71.4127
      66 -71.6655      67 -71.8382      68 -72.2241      69 -71.5131      70 -71.9968
      71 -71.4127      72 -71.6655      73 -71.3236      74 -68.5388      75 -70.8827
      76 -71.6078      77 -71.1758      78 -44.7394      79 -45.2811      80 -44.4362
      81 -44.8656      82 -43.7893      83 -44.5710      84 -44.7394      85 -45.2811
      86 -44.4362      87 -44.8656      88 -43.7893      89 -44.5710      90 -44.7394
      91 -45.2811      92 -44.4362      93 -44.8656      94 -43.7893      95 -44.5710
      96 -45.2904      97 -44.5981      98 -44.9495      99 -45.1900     100 -44.6489
     101 -44.8502     102 -45.1239     103 -45.0005     104 -44.8354     105 -45.0241
     106 -44.9229     107 -44.7129     108 -86.6852     109 -86.9462     110 -86.3602
     111 -86.8389     112 -86.3580     113 -86.5014     114 -86.6852     115 -86.9462
     116 -86.3602     117 -86.8389     118 -86.3580     119 -86.5014     120 -86.6852
     121 -86.9462     122 -86.3602     123 -86.8389     124 -86.3580     125 -86.5014
     126 -36.4528     127 -35.9158     128 -36.0505     129 -35.5662
 
 
 
 E-fermi :   3.5503     XC(G=0):  -9.9383     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4131      2.00000
      2     -36.4117      2.00000
      3     -36.4117      2.00000
      4     -36.3992      2.00000
      5     -36.3196      2.00000
      6     -36.2344      2.00000
      7     -36.1483      2.00000
      8     -36.1243      2.00000
      9     -36.0614      2.00000
     10     -36.0348      2.00000
     11     -35.9967      2.00000
     12     -35.9937      2.00000
     13     -35.9937      2.00000
     14     -35.9745      2.00000
     15     -35.9396      2.00000
     16     -35.8663      2.00000
     17     -35.8636      2.00000
     18     -35.8636      2.00000
     19     -35.8366      2.00000
     20     -35.7703      2.00000
     21     -35.7213      2.00000
     22     -35.6975      2.00000
     23     -35.6949      2.00000
     24     -35.6949      2.00000
     25     -35.5594      2.00000
     26     -35.5562      2.00000
     27     -35.5562      2.00000
     28     -34.9428      2.00000
     29     -34.9330      2.00000
     30     -34.9330      2.00000
     31     -18.6279      2.00000
     32     -18.6279      2.00000
     33     -18.6266      2.00000
     34     -18.5502      2.00000
     35     -18.4984      2.00000
     36     -18.4984      2.00000
     37     -18.3936      2.00000
     38     -18.3333      2.00000
     39     -18.3333      2.00000
     40     -18.2200      2.00000
     41     -18.1576      2.00000
     42     -18.1574      2.00000
     43     -18.1574      2.00000
     44     -18.0901      2.00000
     45     -18.0901      2.00000
     46     -18.0446      2.00000
     47     -17.9711      2.00000
     48     -17.9711      2.00000
     49     -17.8035      2.00000
     50     -17.7109      2.00000
     51     -17.7009      2.00000
     52     -17.7009      2.00000
     53     -17.6286      2.00000
     54     -17.5757      2.00000
     55     -17.5420      2.00000
     56     -17.5420      2.00000
     57     -17.4898      2.00000
     58     -17.4841      2.00000
     59     -17.4841      2.00000
     60     -17.4476      2.00000
     61     -17.4414      2.00000
     62     -17.4414      2.00000
     63     -17.4172      2.00000
     64     -17.3748      2.00000
     65     -17.3699      2.00000
     66     -17.3699      2.00000
     67     -17.3427      2.00000
     68     -17.2989      2.00000
     69     -17.2989      2.00000
     70     -17.2772      2.00000
     71     -17.2772      2.00000
     72     -17.2683      2.00000
     73     -17.2463      2.00000
     74     -17.2463      2.00000
     75     -17.2132      2.00000
     76     -17.2049      2.00000
     77     -17.2049      2.00000
     78     -17.1881      2.00000
     79     -17.1590      2.00000
     80     -17.1590      2.00000
     81     -17.1311      2.00000
     82     -17.1215      2.00000
     83     -17.1215      2.00000
     84     -17.1070      2.00000
     85     -17.0990      2.00000
     86     -17.0990      2.00000
     87     -17.0685      2.00000
     88     -17.0638      2.00000
     89     -17.0638      2.00000
     90     -17.0459      2.00000
     91     -17.0459      2.00000
     92     -17.0401      2.00000
     93     -17.0197      2.00000
     94     -17.0134      2.00000
     95     -17.0134      2.00000
     96     -16.9944      2.00000
     97     -16.9684      2.00000
     98     -16.9684      2.00000
     99     -16.9589      2.00000
    100     -16.9469      2.00000
    101     -16.9469      2.00000
    102     -16.9266      2.00000
    103     -16.9266      2.00000
    104     -16.8996      2.00000
    105     -16.8996      2.00000
    106     -16.8985      2.00000
    107     -16.8630      2.00000
    108     -16.8538      2.00000
    109     -16.8538      2.00000
    110     -16.8224      2.00000
    111     -16.8138      2.00000
    112     -16.8138      2.00000
    113     -16.8037      2.00000
    114     -16.7887      2.00000
    115     -16.7887      2.00000
    116     -16.7627      2.00000
    117     -16.7454      2.00000
    118     -16.7454      2.00000
    119     -16.7088      2.00000
    120     -16.6770      2.00000
    121     -16.6770      2.00000
    122     -16.6651      2.00000
    123     -16.6651      2.00000
    124     -16.6017      2.00000
    125     -16.5966      2.00000
    126     -16.5966      2.00000
    127     -16.5482      2.00000
    128     -16.4735      2.00000
    129     -16.4735      2.00000
    130     -16.2957      2.00000
    131     -16.1988      2.00000
    132     -16.1988      2.00000
    133     -16.1797      2.00000
    134     -16.1483      2.00000
    135     -16.1483      2.00000
    136     -16.1042      2.00000
    137     -15.9503      2.00000
    138     -15.9503      2.00000
    139     -15.8082      2.00000
    140     -15.7619      2.00000
    141     -15.7619      2.00000
    142     -15.6901      2.00000
    143     -15.6901      2.00000
    144     -15.6408      2.00000
    145     -15.5947      2.00000
    146     -15.5852      2.00000
    147     -15.5852      2.00000
    148     -15.5196      2.00000
    149     -15.5195      2.00000
    150     -15.4760      2.00000
    151     -15.4717      2.00000
    152     -15.4433      2.00000
    153     -15.4433      2.00000
    154     -15.4311      2.00000
    155     -15.4227      2.00000
    156     -15.4227      2.00000
    157     -15.4051      2.00000
    158     -15.3773      2.00000
    159     -15.3773      2.00000
    160     -15.3211      2.00000
    161     -15.3211      2.00000
    162     -15.3121      2.00000
    163     -15.2953      2.00000
    164     -15.2668      2.00000
    165     -15.2668      2.00000
    166     -15.2497      2.00000
    167     -15.2277      2.00000
    168     -15.2277      2.00000
    169     -15.1759      2.00000
    170     -15.1759      2.00000
    171     -15.1575      2.00000
    172     -15.1357      2.00000
    173     -15.1357      2.00000
    174     -15.1269      2.00000
    175     -15.1234      2.00000
    176     -15.0869      2.00000
    177     -15.0869      2.00000
    178     -15.0815      2.00000
    179     -15.0440      2.00000
    180     -15.0440      2.00000
    181     -15.0097      2.00000
    182     -14.9872      2.00000
    183     -14.9565      2.00000
    184     -14.9565      2.00000
    185     -14.9434      2.00000
    186     -14.9403      2.00000
    187     -14.9403      2.00000
    188     -14.8888      2.00000
    189     -14.8840      2.00000
    190     -14.8840      2.00000
    191     -14.8504      2.00000
    192     -14.8234      2.00000
    193     -14.8234      2.00000
    194     -14.8170      2.00000
    195     -14.7373      2.00000
    196     -14.4709      2.00000
    197     -10.5819      2.00000
    198      -5.5775      2.00000
    199      -5.3476      2.00000
    200      -5.2847      2.00000
    201      -5.2847      2.00000
    202      -5.1958      2.00000
    203      -5.1634      2.00000
    204      -5.1634      2.00000
    205      -5.0317      2.00000
    206      -5.0181      2.00000
    207      -5.0181      2.00000
    208      -4.9032      2.00000
    209      -4.8422      2.00000
    210      -4.8422      2.00000
    211      -4.7282      2.00000
    212      -4.7189      2.00000
    213      -4.7189      2.00000
    214      -4.6608      2.00000
    215      -4.6608      2.00000
    216      -3.3709      2.00000
    217      -3.3655      2.00000
    218      -3.3655      2.00000
    219      -3.2890      2.00000
    220      -3.2890      2.00000
    221      -3.2859      2.00000
    222      -3.2373      2.00000
    223      -3.1545      2.00000
    224      -3.1477      2.00000
    225      -3.1477      2.00000
    226      -3.1054      2.00000
    227      -3.0175      2.00000
    228      -3.0142      2.00000
    229      -3.0142      2.00000
    230      -2.9637      2.00000
    231      -2.9637      2.00000
    232      -2.9533      2.00000
    233      -2.9187      2.00000
    234      -2.9187      2.00000
    235      -2.9124      2.00000
    236      -2.8611      2.00000
    237      -2.8541      2.00000
    238      -2.8541      2.00000
    239      -2.8373      2.00000
    240      -2.8266      2.00000
    241      -2.8266      2.00000
    242      -2.7952      2.00000
    243      -2.7952      2.00000
    244      -2.7638      2.00000
    245      -2.7290      2.00000
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    247      -2.7263      2.00000
    248      -2.6873      2.00000
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    250      -2.6653      2.00000
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    252      -2.6243      2.00000
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    255      -2.5245      2.00000
    256      -2.5245      2.00000
    257      -2.5048      2.00000
    258      -2.4615      2.00000
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    260      -2.4495      2.00000
    261      -2.4495      2.00000
    262      -2.4458      2.00000
    263      -2.3822      2.00000
    264      -2.3195      2.00000
    265      -2.3185      2.00000
    266      -2.3185      2.00000
    267      -2.2884      2.00000
    268      -2.2762      2.00000
    269      -2.2762      2.00000
    270      -2.2374      2.00000
    271      -2.2374      2.00000
    272      -2.1629      2.00000
    273      -1.7141      2.00000
    274      -1.4398      2.00000
    275      -1.3018      2.00000
    276      -1.2737      2.00000
    277      -1.1847      2.00000
    278      -1.1847      2.00000
    279      -1.1205      2.00000
    280      -1.0352      2.00000
    281      -1.0352      2.00000
    282      -1.0116      2.00000
    283      -0.9690      2.00000
    284      -0.9419      2.00000
    285      -0.8747      2.00000
    286      -0.8713      2.00000
    287      -0.8713      2.00000
    288      -0.8163      2.00000
    289      -0.7938      2.00000
    290      -0.7938      2.00000
    291      -0.7798      2.00000
    292      -0.7543      2.00000
    293      -0.7543      2.00000
    294      -0.7256      2.00000
    295      -0.7256      2.00000
    296      -0.6896      2.00000
    297      -0.6896      2.00000
    298      -0.6371      2.00000
    299      -0.6213      2.00000
    300      -0.6213      2.00000
    301      -0.6209      2.00000
    302      -0.5798      2.00000
    303      -0.5798      2.00000
    304      -0.5367      2.00000
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    306      -0.5070      2.00000
    307      -0.5070      2.00000
    308      -0.5036      2.00000
    309      -0.4842      2.00000
    310      -0.4559      2.00000
    311      -0.4118      2.00000
    312      -0.4118      2.00000
    313      -0.3956      2.00000
    314      -0.3825      2.00000
    315      -0.3825      2.00000
    316      -0.3559      2.00000
    317      -0.3559      2.00000
    318      -0.2981      2.00000
    319      -0.2981      2.00000
    320      -0.2491      2.00000
    321      -0.2491      2.00000
    322      -0.2476      2.00000
    323      -0.2352      2.00000
    324      -0.2225      2.00000
    325      -0.2225      2.00000
    326      -0.1769      2.00000
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    328      -0.1286      2.00000
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    331      -0.0940      2.00000
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    333      -0.0572      2.00000
    334      -0.0241      2.00000
    335      -0.0156      2.00000
    336      -0.0156      2.00000
    337       0.0263      2.00000
    338       0.0263      2.00000
    339       0.0434      2.00000
    340       0.0546      2.00000
    341       0.0546      2.00000
    342       0.0888      2.00000
    343       0.1391      2.00000
    344       0.1391      2.00000
    345       0.1598      2.00000
    346       0.1752      2.00000
    347       0.1826      2.00000
    348       0.1826      2.00000
    349       0.2043      2.00000
    350       0.2586      2.00000
    351       0.2586      2.00000
    352       0.3039      2.00000
    353       0.3060      2.00000
    354       0.3060      2.00000
    355       0.3797      2.00000
    356       0.4085      2.00000
    357       0.4085      2.00000
    358       0.4697      2.00000
    359       0.4697      2.00000
    360       0.5226      2.00000
    361       0.6215      2.00000
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    363       0.6786      2.00000
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    365       0.6829      2.00000
    366       0.7147      2.00000
    367       0.7871      2.00000
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    522       9.9600      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4126      2.00000
      2     -36.4121      2.00000
      3     -36.4118      2.00000
      4     -36.3991      2.00000
      5     -36.3196      2.00000
      6     -36.2344      2.00000
      7     -36.1483      2.00000
      8     -36.1243      2.00000
      9     -36.0614      2.00000
     10     -36.0348      2.00000
     11     -35.9967      2.00000
     12     -35.9937      2.00000
     13     -35.9937      2.00000
     14     -35.9745      2.00000
     15     -35.9396      2.00000
     16     -35.8663      2.00000
     17     -35.8636      2.00000
     18     -35.8636      2.00000
     19     -35.8366      2.00000
     20     -35.7703      2.00000
     21     -35.7213      2.00000
     22     -35.6975      2.00000
     23     -35.6949      2.00000
     24     -35.6948      2.00000
     25     -35.5594      2.00000
     26     -35.5562      2.00000
     27     -35.5562      2.00000
     28     -34.9428      2.00000
     29     -34.9330      2.00000
     30     -34.9330      2.00000
     31     -18.6859      2.00000
     32     -18.6140      2.00000
     33     -18.5910      2.00000
     34     -18.5529      2.00000
     35     -18.4941      2.00000
     36     -18.4726      2.00000
     37     -18.4228      2.00000
     38     -18.3412      2.00000
     39     -18.3013      2.00000
     40     -18.2467      2.00000
     41     -18.1629      2.00000
     42     -18.1520      2.00000
     43     -18.1308      2.00000
     44     -18.1032      2.00000
     45     -18.0911      2.00000
     46     -18.0731      2.00000
     47     -18.0011      2.00000
     48     -17.9363      2.00000
     49     -17.7708      2.00000
     50     -17.7545      2.00000
     51     -17.6951      2.00000
     52     -17.6383      2.00000
     53     -17.6207      2.00000
     54     -17.5527      2.00000
     55     -17.5353      2.00000
     56     -17.5263      2.00000
     57     -17.5203      2.00000
     58     -17.4978      2.00000
     59     -17.4700      2.00000
     60     -17.4560      2.00000
     61     -17.4416      2.00000
     62     -17.4380      2.00000
     63     -17.4191      2.00000
     64     -17.3963      2.00000
     65     -17.3576      2.00000
     66     -17.3345      2.00000
     67     -17.3274      2.00000
     68     -17.3111      2.00000
     69     -17.3008      2.00000
     70     -17.2883      2.00000
     71     -17.2709      2.00000
     72     -17.2598      2.00000
     73     -17.2523      2.00000
     74     -17.2448      2.00000
     75     -17.2365      2.00000
     76     -17.2224      2.00000
     77     -17.1948      2.00000
     78     -17.1793      2.00000
     79     -17.1629      2.00000
     80     -17.1484      2.00000
     81     -17.1436      2.00000
     82     -17.1419      2.00000
     83     -17.1329      2.00000
     84     -17.0988      2.00000
     85     -17.0950      2.00000
     86     -17.0921      2.00000
     87     -17.0842      2.00000
     88     -17.0837      2.00000
     89     -17.0623      2.00000
     90     -17.0532      2.00000
     91     -17.0454      2.00000
     92     -17.0323      2.00000
     93     -17.0179      2.00000
     94     -17.0121      2.00000
     95     -17.0007      2.00000
     96     -16.9959      2.00000
     97     -16.9811      2.00000
     98     -16.9701      2.00000
     99     -16.9646      2.00000
    100     -16.9450      2.00000
    101     -16.9392      2.00000
    102     -16.9275      2.00000
    103     -16.9193      2.00000
    104     -16.9125      2.00000
    105     -16.8973      2.00000
    106     -16.8812      2.00000
    107     -16.8713      2.00000
    108     -16.8609      2.00000
    109     -16.8583      2.00000
    110     -16.8389      2.00000
    111     -16.8279      2.00000
    112     -16.8045      2.00000
    113     -16.8021      2.00000
    114     -16.7931      2.00000
    115     -16.7800      2.00000
    116     -16.7661      2.00000
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    119     -16.7103      2.00000
    120     -16.6935      2.00000
    121     -16.6809      2.00000
    122     -16.6703      2.00000
    123     -16.6279      2.00000
    124     -16.6243      2.00000
    125     -16.5954      2.00000
    126     -16.5724      2.00000
    127     -16.5419      2.00000
    128     -16.4937      2.00000
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    130     -16.3008      2.00000
    131     -16.2028      2.00000
    132     -16.1993      2.00000
    133     -16.1913      2.00000
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    140     -15.7764      2.00000
    141     -15.7282      2.00000
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    150     -15.4985      2.00000
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    159     -15.3688      2.00000
    160     -15.3329      2.00000
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    168     -15.1963      2.00000
    169     -15.1902      2.00000
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    171     -15.1600      2.00000
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    173     -15.1329      2.00000
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    177     -15.0950      2.00000
    178     -15.0678      2.00000
    179     -15.0490      2.00000
    180     -15.0393      2.00000
    181     -15.0218      2.00000
    182     -14.9879      2.00000
    183     -14.9727      2.00000
    184     -14.9643      2.00000
    185     -14.9531      2.00000
    186     -14.9194      2.00000
    187     -14.9159      2.00000
    188     -14.8907      2.00000
    189     -14.8851      2.00000
    190     -14.8743      2.00000
    191     -14.8462      2.00000
    192     -14.8308      2.00000
    193     -14.8130      2.00000
    194     -14.8109      2.00000
    195     -14.7280      2.00000
    196     -14.4672      2.00000
    197     -10.5801      2.00000
    198      -5.4579      2.00000
    199      -5.3836      2.00000
    200      -5.2969      2.00000
    201      -5.2861      2.00000
    202      -5.1969      2.00000
    203      -5.1742      2.00000
    204      -5.1398      2.00000
    205      -5.0456      2.00000
    206      -5.0274      2.00000
    207      -4.9786      2.00000
    208      -4.8852      2.00000
    209      -4.8717      2.00000
    210      -4.8542      2.00000
    211      -4.7685      2.00000
    212      -4.7384      2.00000
    213      -4.7217      2.00000
    214      -4.6753      2.00000
    215      -4.6090      2.00000
    216      -3.5891      2.00000
    217      -3.5454      2.00000
    218      -3.3812      2.00000
    219      -3.3267      2.00000
    220      -3.2824      2.00000
    221      -3.2358      2.00000
    222      -3.2185      2.00000
    223      -3.2038      2.00000
    224      -3.1612      2.00000
    225      -3.1496      2.00000
    226      -3.1032      2.00000
    227      -3.0722      2.00000
    228      -3.0641      2.00000
    229      -3.0552      2.00000
    230      -3.0282      2.00000
    231      -3.0066      2.00000
    232      -2.9809      2.00000
    233      -2.9589      2.00000
    234      -2.9114      2.00000
    235      -2.8968      2.00000
    236      -2.8849      2.00000
    237      -2.8793      2.00000
    238      -2.8624      2.00000
    239      -2.8347      2.00000
    240      -2.8165      2.00000
    241      -2.8080      2.00000
    242      -2.7913      2.00000
    243      -2.7653      2.00000
    244      -2.7422      2.00000
    245      -2.7245      2.00000
    246      -2.7205      2.00000
    247      -2.7000      2.00000
    248      -2.6875      2.00000
    249      -2.6716      2.00000
    250      -2.6495      2.00000
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    256      -2.5141      2.00000
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    258      -2.4622      2.00000
    259      -2.4460      2.00000
    260      -2.4340      2.00000
    261      -2.4229      2.00000
    262      -2.4039      2.00000
    263      -2.3443      2.00000
    264      -2.3178      2.00000
    265      -2.2979      2.00000
    266      -2.2856      2.00000
    267      -2.2673      2.00000
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    271      -2.1272      2.00000
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    275      -1.2510      2.00000
    276      -1.1981      2.00000
    277      -1.1605      2.00000
    278      -1.1321      2.00000
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    280      -1.0422      2.00000
    281      -0.9938      2.00000
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    284      -0.9178      2.00000
    285      -0.8808      2.00000
    286      -0.8683      2.00000
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    289      -0.8126      2.00000
    290      -0.7970      2.00000
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    292      -0.7682      2.00000
    293      -0.7530      2.00000
    294      -0.7407      2.00000
    295      -0.7097      2.00000
    296      -0.6916      2.00000
    297      -0.6887      2.00000
    298      -0.6599      2.00000
    299      -0.6485      2.00000
    300      -0.6180      2.00000
    301      -0.5934      2.00000
    302      -0.5840      2.00000
    303      -0.5546      2.00000
    304      -0.5446      2.00000
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    310      -0.4357      2.00000
    311      -0.4284      2.00000
    312      -0.4181      2.00000
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    314      -0.3854      2.00000
    315      -0.3642      2.00000
    316      -0.3621      2.00000
    317      -0.3449      2.00000
    318      -0.3286      2.00000
    319      -0.3181      2.00000
    320      -0.3104      2.00000
    321      -0.2880      2.00000
    322      -0.2471      2.00000
    323      -0.2317      2.00000
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    333      -0.0878      2.00000
    334      -0.0819      2.00000
    335      -0.0515      2.00000
    336      -0.0383      2.00000
    337      -0.0182      2.00000
    338       0.0037      2.00000
    339       0.0342      2.00000
    340       0.0388      2.00000
    341       0.0639      2.00000
    342       0.0802      2.00000
    343       0.0986      2.00000
    344       0.1303      2.00000
    345       0.1623      2.00000
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    348       0.2076      2.00000
    349       0.2405      2.00000
    350       0.2725      2.00000
    351       0.2895      2.00000
    352       0.3071      2.00000
    353       0.3324      2.00000
    354       0.3639      2.00000
    355       0.4159      2.00000
    356       0.4353      2.00000
    357       0.4690      2.00000
    358       0.4846      2.00000
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    360       0.5733      2.00000
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    367       0.7723      2.00000
    368       0.8135      2.00000
    369       0.8507      2.00000
    370       0.8836      2.00000
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    372       0.9380      2.00000
    373       0.9514      2.00000
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    375       1.0073      2.00000
    376       1.0113      2.00000
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    378       1.0456      2.00000
    379       1.0594      2.00000
    380       1.0831      2.00000
    381       1.0928      2.00000
    382       1.1136      2.00000
    383       1.1248      2.00000
    384       1.1533      2.00000
    385       1.1583      2.00000
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    392       1.2697      2.00000
    393       1.3051      2.00000
    394       1.3208      2.00000
    395       1.3353      2.00000
    396       1.3391      2.00000
    397       1.3525      2.00000
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    400       1.4081      2.00000
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    429       6.3112      0.00000
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    522       9.9450      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4126      2.00000
      2     -36.4121      2.00000
      3     -36.4118      2.00000
      4     -36.3991      2.00000
      5     -36.3196      2.00000
      6     -36.2344      2.00000
      7     -36.1483      2.00000
      8     -36.1243      2.00000
      9     -36.0614      2.00000
     10     -36.0348      2.00000
     11     -35.9967      2.00000
     12     -35.9937      2.00000
     13     -35.9937      2.00000
     14     -35.9745      2.00000
     15     -35.9396      2.00000
     16     -35.8663      2.00000
     17     -35.8636      2.00000
     18     -35.8636      2.00000
     19     -35.8366      2.00000
     20     -35.7703      2.00000
     21     -35.7213      2.00000
     22     -35.6975      2.00000
     23     -35.6949      2.00000
     24     -35.6948      2.00000
     25     -35.5594      2.00000
     26     -35.5562      2.00000
     27     -35.5562      2.00000
     28     -34.9428      2.00000
     29     -34.9330      2.00000
     30     -34.9330      2.00000
     31     -18.6859      2.00000
     32     -18.6140      2.00000
     33     -18.5910      2.00000
     34     -18.5529      2.00000
     35     -18.4941      2.00000
     36     -18.4726      2.00000
     37     -18.4228      2.00000
     38     -18.3412      2.00000
     39     -18.3013      2.00000
     40     -18.2467      2.00000
     41     -18.1629      2.00000
     42     -18.1520      2.00000
     43     -18.1308      2.00000
     44     -18.1032      2.00000
     45     -18.0911      2.00000
     46     -18.0731      2.00000
     47     -18.0011      2.00000
     48     -17.9363      2.00000
     49     -17.7708      2.00000
     50     -17.7545      2.00000
     51     -17.6951      2.00000
     52     -17.6383      2.00000
     53     -17.6207      2.00000
     54     -17.5527      2.00000
     55     -17.5353      2.00000
     56     -17.5263      2.00000
     57     -17.5203      2.00000
     58     -17.4978      2.00000
     59     -17.4700      2.00000
     60     -17.4560      2.00000
     61     -17.4416      2.00000
     62     -17.4380      2.00000
     63     -17.4191      2.00000
     64     -17.3963      2.00000
     65     -17.3576      2.00000
     66     -17.3345      2.00000
     67     -17.3274      2.00000
     68     -17.3111      2.00000
     69     -17.3008      2.00000
     70     -17.2883      2.00000
     71     -17.2709      2.00000
     72     -17.2598      2.00000
     73     -17.2523      2.00000
     74     -17.2448      2.00000
     75     -17.2365      2.00000
     76     -17.2224      2.00000
     77     -17.1948      2.00000
     78     -17.1793      2.00000
     79     -17.1629      2.00000
     80     -17.1484      2.00000
     81     -17.1436      2.00000
     82     -17.1419      2.00000
     83     -17.1329      2.00000
     84     -17.0988      2.00000
     85     -17.0950      2.00000
     86     -17.0921      2.00000
     87     -17.0842      2.00000
     88     -17.0837      2.00000
     89     -17.0623      2.00000
     90     -17.0532      2.00000
     91     -17.0454      2.00000
     92     -17.0323      2.00000
     93     -17.0179      2.00000
     94     -17.0121      2.00000
     95     -17.0007      2.00000
     96     -16.9959      2.00000
     97     -16.9811      2.00000
     98     -16.9701      2.00000
     99     -16.9646      2.00000
    100     -16.9450      2.00000
    101     -16.9392      2.00000
    102     -16.9275      2.00000
    103     -16.9193      2.00000
    104     -16.9125      2.00000
    105     -16.8973      2.00000
    106     -16.8812      2.00000
    107     -16.8713      2.00000
    108     -16.8609      2.00000
    109     -16.8583      2.00000
    110     -16.8389      2.00000
    111     -16.8279      2.00000
    112     -16.8045      2.00000
    113     -16.8021      2.00000
    114     -16.7931      2.00000
    115     -16.7800      2.00000
    116     -16.7661      2.00000
    117     -16.7511      2.00000
    118     -16.7423      2.00000
    119     -16.7103      2.00000
    120     -16.6935      2.00000
    121     -16.6809      2.00000
    122     -16.6703      2.00000
    123     -16.6279      2.00000
    124     -16.6243      2.00000
    125     -16.5954      2.00000
    126     -16.5724      2.00000
    127     -16.5419      2.00000
    128     -16.4937      2.00000
    129     -16.4687      2.00000
    130     -16.3008      2.00000
    131     -16.2028      2.00000
    132     -16.1993      2.00000
    133     -16.1913      2.00000
    134     -16.1644      2.00000
    135     -16.1464      2.00000
    136     -16.0879      2.00000
    137     -15.9512      2.00000
    138     -15.9134      2.00000
    139     -15.7979      2.00000
    140     -15.7764      2.00000
    141     -15.7282      2.00000
    142     -15.6952      2.00000
    143     -15.6502      2.00000
    144     -15.6373      2.00000
    145     -15.6318      2.00000
    146     -15.6068      2.00000
    147     -15.5752      2.00000
    148     -15.5479      2.00000
    149     -15.5110      2.00000
    150     -15.4985      2.00000
    151     -15.4893      2.00000
    152     -15.4580      2.00000
    153     -15.4438      2.00000
    154     -15.4343      2.00000
    155     -15.4253      2.00000
    156     -15.3898      2.00000
    157     -15.3838      2.00000
    158     -15.3817      2.00000
    159     -15.3688      2.00000
    160     -15.3329      2.00000
    161     -15.3211      2.00000
    162     -15.3087      2.00000
    163     -15.2946      2.00000
    164     -15.2799      2.00000
    165     -15.2660      2.00000
    166     -15.2514      2.00000
    167     -15.2307      2.00000
    168     -15.1963      2.00000
    169     -15.1902      2.00000
    170     -15.1814      2.00000
    171     -15.1600      2.00000
    172     -15.1484      2.00000
    173     -15.1329      2.00000
    174     -15.1225      2.00000
    175     -15.1173      2.00000
    176     -15.0991      2.00000
    177     -15.0950      2.00000
    178     -15.0678      2.00000
    179     -15.0490      2.00000
    180     -15.0393      2.00000
    181     -15.0218      2.00000
    182     -14.9879      2.00000
    183     -14.9727      2.00000
    184     -14.9643      2.00000
    185     -14.9531      2.00000
    186     -14.9194      2.00000
    187     -14.9159      2.00000
    188     -14.8907      2.00000
    189     -14.8851      2.00000
    190     -14.8743      2.00000
    191     -14.8462      2.00000
    192     -14.8308      2.00000
    193     -14.8130      2.00000
    194     -14.8109      2.00000
    195     -14.7280      2.00000
    196     -14.4672      2.00000
    197     -10.5801      2.00000
    198      -5.4579      2.00000
    199      -5.3836      2.00000
    200      -5.2969      2.00000
    201      -5.2861      2.00000
    202      -5.1969      2.00000
    203      -5.1742      2.00000
    204      -5.1399      2.00000
    205      -5.0456      2.00000
    206      -5.0274      2.00000
    207      -4.9786      2.00000
    208      -4.8852      2.00000
    209      -4.8717      2.00000
    210      -4.8542      2.00000
    211      -4.7685      2.00000
    212      -4.7384      2.00000
    213      -4.7217      2.00000
    214      -4.6753      2.00000
    215      -4.6090      2.00000
    216      -3.5891      2.00000
    217      -3.5454      2.00000
    218      -3.3811      2.00000
    219      -3.3267      2.00000
    220      -3.2824      2.00000
    221      -3.2358      2.00000
    222      -3.2185      2.00000
    223      -3.2038      2.00000
    224      -3.1612      2.00000
    225      -3.1496      2.00000
    226      -3.1032      2.00000
    227      -3.0722      2.00000
    228      -3.0641      2.00000
    229      -3.0552      2.00000
    230      -3.0282      2.00000
    231      -3.0066      2.00000
    232      -2.9809      2.00000
    233      -2.9589      2.00000
    234      -2.9114      2.00000
    235      -2.8968      2.00000
    236      -2.8849      2.00000
    237      -2.8793      2.00000
    238      -2.8624      2.00000
    239      -2.8347      2.00000
    240      -2.8165      2.00000
    241      -2.8080      2.00000
    242      -2.7913      2.00000
    243      -2.7653      2.00000
    244      -2.7422      2.00000
    245      -2.7245      2.00000
    246      -2.7205      2.00000
    247      -2.7000      2.00000
    248      -2.6875      2.00000
    249      -2.6716      2.00000
    250      -2.6495      2.00000
    251      -2.6264      2.00000
    252      -2.5931      2.00000
    253      -2.5733      2.00000
    254      -2.5725      2.00000
    255      -2.5499      2.00000
    256      -2.5141      2.00000
    257      -2.4989      2.00000
    258      -2.4622      2.00000
    259      -2.4460      2.00000
    260      -2.4340      2.00000
    261      -2.4229      2.00000
    262      -2.4039      2.00000
    263      -2.3443      2.00000
    264      -2.3178      2.00000
    265      -2.2979      2.00000
    266      -2.2856      2.00000
    267      -2.2673      2.00000
    268      -2.2413      2.00000
    269      -2.2221      2.00000
    270      -2.1821      2.00000
    271      -2.1272      2.00000
    272      -2.1048      2.00000
    273      -1.7094      2.00000
    274      -1.3259      2.00000
    275      -1.2510      2.00000
    276      -1.1981      2.00000
    277      -1.1605      2.00000
    278      -1.1321      2.00000
    279      -1.1161      2.00000
    280      -1.0422      2.00000
    281      -0.9938      2.00000
    282      -0.9679      2.00000
    283      -0.9574      2.00000
    284      -0.9178      2.00000
    285      -0.8808      2.00000
    286      -0.8683      2.00000
    287      -0.8397      2.00000
    288      -0.8287      2.00000
    289      -0.8126      2.00000
    290      -0.7970      2.00000
    291      -0.7879      2.00000
    292      -0.7682      2.00000
    293      -0.7530      2.00000
    294      -0.7407      2.00000
    295      -0.7097      2.00000
    296      -0.6916      2.00000
    297      -0.6887      2.00000
    298      -0.6599      2.00000
    299      -0.6485      2.00000
    300      -0.6180      2.00000
    301      -0.5934      2.00000
    302      -0.5840      2.00000
    303      -0.5546      2.00000
    304      -0.5446      2.00000
    305      -0.5307      2.00000
    306      -0.5146      2.00000
    307      -0.4891      2.00000
    308      -0.4812      2.00000
    309      -0.4604      2.00000
    310      -0.4357      2.00000
    311      -0.4284      2.00000
    312      -0.4181      2.00000
    313      -0.4072      2.00000
    314      -0.3854      2.00000
    315      -0.3642      2.00000
    316      -0.3621      2.00000
    317      -0.3449      2.00000
    318      -0.3286      2.00000
    319      -0.3181      2.00000
    320      -0.3104      2.00000
    321      -0.2880      2.00000
    322      -0.2471      2.00000
    323      -0.2317      2.00000
    324      -0.2262      2.00000
    325      -0.2166      2.00000
    326      -0.2046      2.00000
    327      -0.2033      2.00000
    328      -0.1810      2.00000
    329      -0.1684      2.00000
    330      -0.1348      2.00000
    331      -0.1063      2.00000
    332      -0.0984      2.00000
    333      -0.0878      2.00000
    334      -0.0819      2.00000
    335      -0.0515      2.00000
    336      -0.0383      2.00000
    337      -0.0182      2.00000
    338       0.0037      2.00000
    339       0.0342      2.00000
    340       0.0388      2.00000
    341       0.0639      2.00000
    342       0.0802      2.00000
    343       0.0986      2.00000
    344       0.1303      2.00000
    345       0.1623      2.00000
    346       0.1713      2.00000
    347       0.1859      2.00000
    348       0.2076      2.00000
    349       0.2405      2.00000
    350       0.2725      2.00000
    351       0.2895      2.00000
    352       0.3071      2.00000
    353       0.3324      2.00000
    354       0.3639      2.00000
    355       0.4159      2.00000
    356       0.4353      2.00000
    357       0.4690      2.00000
    358       0.4846      2.00000
    359       0.5298      2.00000
    360       0.5733      2.00000
    361       0.5923      2.00000
    362       0.5975      2.00000
    363       0.6235      2.00000
    364       0.6664      2.00000
    365       0.6836      2.00000
    366       0.7155      2.00000
    367       0.7723      2.00000
    368       0.8135      2.00000
    369       0.8507      2.00000
    370       0.8836      2.00000
    371       0.9100      2.00000
    372       0.9380      2.00000
    373       0.9514      2.00000
    374       0.9762      2.00000
    375       1.0073      2.00000
    376       1.0113      2.00000
    377       1.0212      2.00000
    378       1.0456      2.00000
    379       1.0594      2.00000
    380       1.0831      2.00000
    381       1.0928      2.00000
    382       1.1136      2.00000
    383       1.1248      2.00000
    384       1.1533      2.00000
    385       1.1583      2.00000
    386       1.1713      2.00000
    387       1.1819      2.00000
    388       1.2082      2.00000
    389       1.2369      2.00000
    390       1.2427      2.00000
    391       1.2593      2.00000
    392       1.2697      2.00000
    393       1.3051      2.00000
    394       1.3208      2.00000
    395       1.3353      2.00000
    396       1.3391      2.00000
    397       1.3525      2.00000
    398       1.3657      2.00000
    399       1.4024      2.00000
    400       1.4081      2.00000
    401       1.4161      2.00000
    402       1.4316      2.00000
    403       1.4389      2.00000
    404       1.4491      2.00000
    405       1.4614      2.00000
    406       1.4966      2.00000
    407       1.5036      2.00000
    408       1.5297      2.00000
    409       1.5486      2.00000
    410       1.5564      2.00000
    411       1.5746      2.00000
    412       1.5835      2.00000
    413       1.6156      2.00000
    414       1.6392      2.00000
    415       1.6693      2.00000
    416       1.6824      2.00000
    417       1.6909      2.00000
    418       1.7089      2.00000
    419       1.7326      2.00000
    420       1.7845      2.00000
    421       1.8015      2.00000
    422       1.8566      2.00000
    423       1.8710      2.00000
    424       1.9465      2.00000
    425       1.9618      2.00000
    426       3.0466      2.00000
    427       3.0974      2.00000
    428       3.3086      2.00000
    429       6.3112      0.00000
    430       7.7441      0.00000
    431       7.7594      0.00000
    432       7.9413      0.00000
    433       8.0225      0.00000
    434       8.1220      0.00000
    435       8.1696      0.00000
    436       8.2086      0.00000
    437       8.3202      0.00000
    438       8.3450      0.00000
    439       8.3769      0.00000
    440       8.3938      0.00000
    441       8.4217      0.00000
    442       8.4775      0.00000
    443       8.4986      0.00000
    444       8.5239      0.00000
    445       8.5854      0.00000
    446       8.5913      0.00000
    447       8.6239      0.00000
    448       8.6377      0.00000
    449       8.6502      0.00000
    450       8.7015      0.00000
    451       8.7238      0.00000
    452       8.7476      0.00000
    453       8.7735      0.00000
    454       8.7884      0.00000
    455       8.7952      0.00000
    456       8.8131      0.00000
    457       8.8439      0.00000
    458       8.8625      0.00000
    459       8.8710      0.00000
    460       8.9092      0.00000
    461       8.9356      0.00000
    462       8.9480      0.00000
    463       8.9559      0.00000
    464       8.9808      0.00000
    465       8.9887      0.00000
    466       9.0042      0.00000
    467       9.0344      0.00000
    468       9.0484      0.00000
    469       9.0762      0.00000
    470       9.0850      0.00000
    471       9.0937      0.00000
    472       9.1120      0.00000
    473       9.1245      0.00000
    474       9.1657      0.00000
    475       9.1789      0.00000
    476       9.1878      0.00000
    477       9.1916      0.00000
    478       9.2005      0.00000
    479       9.2230      0.00000
    480       9.2348      0.00000
    481       9.2536      0.00000
    482       9.2586      0.00000
    483       9.2743      0.00000
    484       9.2886      0.00000
    485       9.3169      0.00000
    486       9.3337      0.00000
    487       9.3414      0.00000
    488       9.3473      0.00000
    489       9.3557      0.00000
    490       9.3647      0.00000
    491       9.3793      0.00000
    492       9.4076      0.00000
    493       9.4367      0.00000
    494       9.4558      0.00000
    495       9.4650      0.00000
    496       9.4841      0.00000
    497       9.4882      0.00000
    498       9.5069      0.00000
    499       9.5196      0.00000
    500       9.5413      0.00000
    501       9.5630      0.00000
    502       9.5718      0.00000
    503       9.5766      0.00000
    504       9.5898      0.00000
    505       9.6197      0.00000
    506       9.6282      0.00000
    507       9.6406      0.00000
    508       9.6509      0.00000
    509       9.6769      0.00000
    510       9.7030      0.00000
    511       9.7240      0.00000
    512       9.7382      0.00000
    513       9.7491      0.00000
    514       9.7625      0.00000
    515       9.7785      0.00000
    516       9.7941      0.00000
    517       9.8202      0.00000
    518       9.8341      0.00000
    519       9.8833      0.00000
    520       9.9041      0.00000
    521       9.9362      0.00000
    522       9.9540      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
 12.391 -15.094   0.022  -0.067  -0.044  -0.028   0.084   0.055
-15.094  18.406  -0.029   0.085   0.056   0.036  -0.108  -0.070
  0.022  -0.029  -8.587   0.026   0.020  10.336  -0.034  -0.027
 -0.067   0.085   0.026  -8.664  -0.053  -0.034  10.440   0.071
 -0.044   0.056   0.020  -0.053  -8.619  -0.027   0.071  10.379
 -0.028   0.036  10.336  -0.034  -0.027 -12.293   0.046   0.036
  0.084  -0.108  -0.034  10.440   0.071   0.046 -12.433  -0.096
  0.055  -0.070  -0.027   0.071  10.379   0.036  -0.096 -12.351
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.084   0.255   0.167  -0.036   0.112   0.073
  0.522   0.138  -0.079   0.238   0.156  -0.020   0.061   0.040
 -0.084  -0.079   2.210  -0.037  -0.044   0.262  -0.036  -0.031
  0.255   0.238  -0.037   2.379   0.113  -0.036   0.378   0.080
  0.167   0.156  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.036  -0.020   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.112   0.061  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.26: 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  3115.06644  3115.06644  3115.06644
  Ewald  -16559.52313-16559.51694-15420.39768    -0.00571    -0.00510    -0.00520
  Hartree  5712.41933  5712.42390  6330.64179    -0.00348    -0.00231    -0.00208
  E(xc)   -4016.76945 -4016.76958 -4012.68482    -0.00013    -0.00001    -0.00001
  Local   -2267.00750 -2267.02128 -3982.09806     0.00637     0.00710     0.00718
  n-local -2153.25208 -2153.25164 -2165.67235     0.00082    -0.00007    -0.00011
  augment  1155.41640  1155.41859  1157.95586     0.00143     0.00003     0.00001
  Kinetic 14970.52480 14970.52382 14933.75903    -0.00036     0.00038     0.00031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.12520   -43.12670   -43.42978    -0.00106     0.00001     0.00011
  in kB     -42.17097   -42.17244   -42.46881    -0.00104     0.00001     0.00010
  external pressure =      -42.27 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.940E+02 0.611E+01 0.945E+02   -.112E+03 0.305E+01 -.122E+03   0.178E+02 -.917E+01 0.274E+02   -.103E-02 0.119E-04 -.121E-02
   0.148E+03 0.931E+01 0.581E+02   -.166E+03 -.120E+00 -.846E+02   0.185E+02 -.920E+01 0.265E+02   -.123E-02 -.148E-03 -.988E-03
   0.974E+02 0.668E+01 0.140E+03   -.116E+03 0.183E+01 -.167E+03   0.183E+02 -.851E+01 0.274E+02   -.120E-02 0.278E-03 -.837E-03
   -.117E+03 -.113E+02 -.135E+03   0.133E+03 0.423E+00 0.161E+03   -.166E+02 0.108E+02 -.270E+02   0.540E-03 0.578E-05 0.140E-02
   -.102E+03 -.105E+02 -.712E+02   0.120E+03 0.193E+01 0.979E+02   -.189E+02 0.857E+01 -.268E+02   0.842E-03 -.962E-04 0.417E-03
   -.884E+02 0.194E+00 -.103E+03   0.105E+03 -.109E+02 0.130E+03   -.163E+02 0.107E+02 -.268E+02   0.657E-03 -.707E-04 0.891E-03
   -.523E+02 0.783E+02 0.945E+02   0.533E+02 -.983E+02 -.122E+03   -.968E+00 0.200E+02 0.274E+02   0.504E-03 -.902E-03 -.121E-02
   -.821E+02 0.124E+03 0.581E+02   0.834E+02 -.144E+03 -.846E+02   -.128E+01 0.206E+02 0.265E+02   0.741E-03 -.990E-03 -.988E-03
   -.545E+02 0.810E+02 0.140E+03   0.563E+02 -.101E+03 -.167E+03   -.179E+01 0.201E+02 0.274E+02   0.360E-03 -.118E-02 -.839E-03
   0.680E+02 -.953E+02 -.135E+03   -.669E+02 0.115E+03 0.161E+03   -.108E+01 -.198E+02 -.270E+02   -.274E-03 0.470E-03 0.140E-02
   0.599E+02 -.827E+02 -.712E+02   -.619E+02 0.103E+03 0.979E+02   0.202E+01 -.206E+02 -.268E+02   -.337E-03 0.777E-03 0.417E-03
   0.440E+02 -.767E+02 -.103E+03   -.429E+02 0.961E+02 0.130E+03   -.111E+01 -.195E+02 -.268E+02   -.266E-03 0.604E-03 0.890E-03
   -.417E+02 -.844E+02 0.945E+02   0.585E+02 0.953E+02 -.122E+03   -.168E+02 -.108E+02 0.274E+02   0.527E-03 0.886E-03 -.121E-02
   -.659E+02 -.133E+03 0.581E+02   0.831E+02 0.144E+03 -.846E+02   -.172E+02 -.114E+02 0.265E+02   0.487E-03 0.114E-02 -.987E-03
   -.429E+02 -.877E+02 0.140E+03   0.594E+02 0.993E+02 -.167E+03   -.165E+02 -.116E+02 0.274E+02   0.840E-03 0.899E-03 -.838E-03
   0.485E+02 0.107E+03 -.135E+03   -.662E+02 -.115E+03 0.161E+03   0.177E+02 0.895E+01 -.270E+02   -.266E-03 -.472E-03 0.140E-02
   0.417E+02 0.932E+02 -.712E+02   -.585E+02 -.105E+03 0.979E+02   0.169E+02 0.121E+02 -.268E+02   -.504E-03 -.681E-03 0.417E-03
   0.444E+02 0.765E+02 -.103E+03   -.618E+02 -.852E+02 0.130E+03   0.174E+02 0.877E+01 -.268E+02   -.388E-03 -.532E-03 0.889E-03
   -.965E+02 -.957E+01 0.732E+02   0.114E+03 0.753E+00 -.101E+03   -.180E+02 0.882E+01 0.273E+02   0.940E-03 0.707E-04 -.737E-03
   -.114E+03 -.825E+01 0.114E+03   0.130E+03 -.309E+01 -.140E+03   -.153E+02 0.113E+02 0.254E+02   0.413E-03 -.148E-03 -.899E-03
   -.909E+02 -.705E+01 0.118E+03   0.108E+03 -.208E+01 -.146E+03   -.176E+02 0.913E+01 0.275E+02   0.102E-02 -.498E-05 -.102E-02
   0.877E+02 -.178E+01 -.124E+03   -.104E+03 0.126E+02 0.151E+03   0.161E+02 -.109E+02 -.268E+02   -.587E-03 0.194E-03 0.118E-02
   0.139E+03 0.135E+02 -.918E+02   -.156E+03 -.395E+01 0.121E+03   0.178E+02 -.958E+01 -.292E+02   -.826E-03 -.380E-04 0.722E-03
   0.820E+02 -.437E+01 -.806E+02   -.971E+02 0.157E+02 0.108E+03   0.152E+02 -.114E+02 -.272E+02   -.495E-03 0.139E-03 0.117E-02
   0.565E+02 -.788E+02 0.732E+02   -.579E+02 0.988E+02 -.101E+03   0.135E+01 -.200E+02 0.273E+02   -.530E-03 0.783E-03 -.737E-03
   0.643E+02 -.949E+02 0.114E+03   -.621E+02 0.114E+03 -.140E+03   -.216E+01 -.189E+02 0.254E+02   -.793E-04 0.432E-03 -.900E-03
   0.515E+02 -.752E+02 0.118E+03   -.524E+02 0.950E+02 -.146E+03   0.910E+00 -.198E+02 0.275E+02   -.503E-03 0.884E-03 -.102E-02
   -.423E+02 0.769E+02 -.124E+03   0.410E+02 -.962E+02 0.151E+03   0.135E+01 0.194E+02 -.268E+02   0.125E-03 -.605E-03 0.118E-02
   -.810E+02 0.113E+03 -.918E+02   0.816E+02 -.133E+03 0.121E+03   -.585E+00 0.202E+02 -.292E+02   0.444E-03 -.694E-03 0.722E-03
   -.372E+02 0.732E+02 -.806E+02   0.349E+02 -.920E+02 0.108E+03   0.226E+01 0.188E+02 -.272E+02   0.128E-03 -.496E-03 0.117E-02
   0.400E+02 0.884E+02 0.732E+02   -.566E+02 -.995E+02 -.101E+03   0.166E+02 0.112E+02 0.273E+02   -.412E-03 -.849E-03 -.738E-03
   0.500E+02 0.103E+03 0.114E+03   -.675E+02 -.111E+03 -.140E+03   0.175E+02 0.761E+01 0.254E+02   -.335E-03 -.283E-03 -.899E-03
   0.393E+02 0.822E+02 0.118E+03   -.560E+02 -.929E+02 -.146E+03   0.167E+02 0.107E+02 0.275E+02   -.512E-03 -.877E-03 -.102E-02
   -.454E+02 -.751E+02 -.124E+03   0.628E+02 0.836E+02 0.151E+03   -.174E+02 -.852E+01 -.268E+02   0.457E-03 0.410E-03 0.118E-02
   -.576E+02 -.127E+03 -.918E+02   0.748E+02 0.137E+03 0.121E+03   -.172E+02 -.106E+02 -.292E+02   0.380E-03 0.731E-03 0.723E-03
   -.448E+02 -.688E+02 -.806E+02   0.622E+02 0.762E+02 0.108E+03   -.174E+02 -.746E+01 -.272E+02   0.367E-03 0.358E-03 0.117E-02
   -.638E+02 -.251E+02 -.145E+02   0.895E+02 0.444E+02 0.145E+02   -.257E+02 -.192E+02 -.806E-02   0.897E-03 0.720E-03 0.499E-04
   -.560E+02 -.175E+02 -.115E+02   0.802E+02 0.392E+02 0.121E+02   -.242E+02 -.217E+02 -.557E+00   0.112E-02 0.670E-03 -.148E-03
   -.632E+02 -.200E+02 0.223E+02   0.889E+02 0.387E+02 -.217E+02   -.257E+02 -.187E+02 -.568E+00   0.876E-03 0.706E-03 0.326E-03
   0.657E+02 0.217E+02 -.330E+02   -.914E+02 -.410E+02 0.329E+02   0.257E+02 0.193E+02 0.856E-01   -.899E-03 -.763E-03 0.414E-03
   0.672E+02 0.146E+02 0.280E+02   -.932E+02 -.331E+02 -.287E+02   0.260E+02 0.185E+02 0.736E+00   -.869E-03 -.714E-03 -.247E-03
   0.632E+02 0.265E+02 0.760E+01   -.889E+02 -.460E+02 -.777E+01   0.257E+02 0.195E+02 0.169E+00   -.104E-02 -.822E-03 -.715E-04
   0.537E+02 -.427E+02 -.145E+02   -.832E+02 0.554E+02 0.145E+02   0.295E+02 -.127E+02 -.808E-02   -.107E-02 0.416E-03 0.492E-04
   0.432E+02 -.397E+02 -.115E+02   -.740E+02 0.498E+02 0.121E+02   0.308E+02 -.101E+02 -.557E+00   -.114E-02 0.639E-03 -.149E-03
   0.489E+02 -.447E+02 0.222E+02   -.780E+02 0.576E+02 -.217E+02   0.290E+02 -.129E+02 -.569E+00   -.105E-02 0.404E-03 0.325E-03
   -.516E+02 0.461E+02 -.330E+02   0.812E+02 -.587E+02 0.329E+02   -.296E+02 0.126E+02 0.857E-01   0.111E-02 -.397E-03 0.414E-03
   -.463E+02 0.509E+02 0.280E+02   0.753E+02 -.642E+02 -.288E+02   -.290E+02 0.133E+02 0.736E+00   0.105E-02 -.396E-03 -.247E-03
   -.545E+02 0.415E+02 0.760E+01   0.843E+02 -.540E+02 -.777E+01   -.298E+02 0.125E+02 0.170E+00   0.123E-02 -.489E-03 -.709E-04
   0.101E+02 0.678E+02 -.145E+02   -.634E+01 -.997E+02 0.145E+02   -.380E+01 0.319E+02 -.804E-02   0.175E-03 -.113E-02 0.495E-04
   0.128E+02 0.573E+02 -.115E+02   -.615E+01 -.890E+02 0.121E+02   -.668E+01 0.318E+02 -.557E+00   0.172E-04 -.131E-02 -.149E-03
   0.143E+02 0.647E+02 0.222E+02   -.109E+02 -.963E+02 -.217E+02   -.335E+01 0.316E+02 -.569E+00   0.173E-03 -.111E-02 0.325E-03
   -.141E+02 -.677E+02 -.330E+02   0.102E+02 0.997E+02 0.329E+02   0.386E+01 -.319E+02 0.858E-01   -.211E-03 0.116E-02 0.414E-03
   -.209E+02 -.655E+02 0.280E+02   0.179E+02 0.973E+02 -.287E+02   0.300E+01 -.318E+02 0.736E+00   -.183E-03 0.111E-02 -.248E-03
   -.870E+01 -.680E+02 0.761E+01   0.466E+01 0.100E+03 -.777E+01   0.404E+01 -.320E+02 0.170E+00   -.190E-03 0.131E-02 -.720E-04
   -.858E+02 0.115E+02 -.119E+02   0.114E+03 0.337E+01 0.110E+02   -.285E+02 -.149E+02 0.893E+00   0.115E-02 0.921E-04 -.336E-04
   -.707E+02 -.546E+01 -.632E+01   0.968E+02 0.214E+02 0.570E+01   -.261E+02 -.160E+02 0.620E+00   0.150E-02 0.713E-03 -.234E-03
   -.884E+02 0.118E+02 0.328E+02   0.117E+03 0.269E+01 -.346E+02   -.288E+02 -.145E+02 0.183E+01   0.113E-02 0.229E-03 -.182E-04
   0.872E+02 -.154E+02 -.257E+02   -.115E+03 0.363E+00 0.245E+02   0.283E+02 0.151E+02 0.115E+01   -.114E-02 0.125E-03 0.405E-03
   0.106E+03 -.331E+02 0.150E+02   -.136E+03 0.186E+02 -.127E+02   0.304E+02 0.144E+02 -.222E+01   -.795E-03 -.709E-05 -.176E-03
   0.853E+02 -.131E+02 0.793E+01   -.114E+03 -.177E+01 -.859E+01   0.283E+02 0.149E+02 0.657E+00   -.117E-02 -.164E-03 -.310E-04
   0.329E+02 -.801E+02 -.119E+02   -.601E+02 0.973E+02 0.110E+02   0.271E+02 -.172E+02 0.893E+00   -.658E-03 0.952E-03 -.353E-04
   0.401E+02 -.585E+02 -.632E+01   -.669E+02 0.731E+02 0.569E+01   0.269E+02 -.146E+02 0.621E+00   -.137E-02 0.944E-03 -.232E-03
   0.340E+02 -.824E+02 0.328E+02   -.609E+02 0.100E+03 -.346E+02   0.269E+02 -.177E+02 0.183E+01   -.763E-03 0.867E-03 -.180E-04
   -.302E+02 0.832E+02 -.257E+02   0.574E+02 -.100E+03 0.245E+02   -.272E+02 0.170E+02 0.115E+01   0.459E-03 -.105E-02 0.404E-03
   -.242E+02 0.108E+03 0.150E+02   0.519E+02 -.127E+03 -.127E+02   -.277E+02 0.191E+02 -.222E+01   0.403E-03 -.686E-03 -.175E-03
   -.313E+02 0.804E+02 0.793E+01   0.583E+02 -.975E+02 -.859E+01   -.270E+02 0.171E+02 0.657E+00   0.726E-03 -.932E-03 -.307E-04
   0.529E+02 0.686E+02 -.119E+02   -.542E+02 -.101E+03 0.110E+02   0.131E+01 0.321E+02 0.893E+00   -.496E-03 -.104E-02 -.347E-04
   0.306E+02 0.640E+02 -.632E+01   -.299E+02 -.945E+02 0.570E+01   -.770E+00 0.306E+02 0.621E+00   -.133E-03 -.166E-02 -.234E-03
   0.544E+02 0.707E+02 0.328E+02   -.563E+02 -.103E+03 -.346E+02   0.183E+01 0.322E+02 0.183E+01   -.368E-03 -.109E-02 -.171E-04
   -.570E+02 -.678E+02 -.257E+02   0.581E+02 0.998E+02 0.245E+02   -.108E+01 -.320E+02 0.115E+01   0.675E-03 0.920E-03 0.403E-03
   -.815E+02 -.750E+02 0.150E+02   0.842E+02 0.109E+03 -.127E+02   -.269E+01 -.335E+02 -.222E+01   0.392E-03 0.692E-03 -.174E-03
   -.540E+02 -.673E+02 0.793E+01   0.553E+02 0.993E+02 -.859E+01   -.128E+01 -.319E+02 0.657E+00   0.444E-03 0.109E-02 -.306E-04
   -.615E-03 -.855E-03 0.111E+02   0.614E-03 0.867E-03 -.439E+02   0.244E-05 -.116E-04 0.328E+02   -.709E-06 0.317E-06 -.853E-03
   -.702E-06 -.126E-03 0.792E+02   -.230E-04 0.133E-03 -.806E+02   0.180E-04 -.651E-05 0.135E+01   0.337E-05 0.226E-06 -.281E-03
   -.784E-04 -.105E-02 0.571E+02   -.118E-03 0.103E-02 -.898E+02   0.198E-03 0.244E-04 0.327E+02   -.530E-06 0.132E-06 -.451E-03
   0.314E-03 0.388E-03 -.393E+02   -.259E-03 -.349E-03 0.595E+01   -.590E-04 -.381E-04 0.334E+02   0.998E-06 -.115E-07 -.683E-03
   0.422E-04 0.217E-03 0.262E+02   -.655E-04 -.114E-03 -.589E+02   0.220E-04 -.104E-03 0.328E+02   -.546E-06 -.910E-08 -.134E-02
   0.107E+03 0.483E+02 -.276E+02   -.105E+03 -.490E+02 0.273E+02   -.197E+01 0.735E+00 0.361E+00   -.369E-03 -.707E-03 -.459E-04
   0.150E+03 0.187E+03 -.645E+01   -.147E+03 -.185E+03 0.726E+01   -.323E+01 -.249E+01 -.810E+00   -.254E-03 -.489E-03 -.327E-03
   0.108E+03 0.485E+02 0.497E+02   -.107E+03 -.496E+02 -.497E+02   -.198E+01 0.111E+01 0.637E-01   -.327E-03 -.697E-03 0.327E-03
   -.117E+03 -.584E+02 -.732E+02   0.115E+03 0.592E+02 0.729E+02   0.186E+01 -.778E+00 0.302E+00   0.501E-03 0.580E-03 0.646E-03
   -.106E+03 -.290E+02 0.697E+02   0.106E+03 0.329E+02 -.694E+02   -.930E-02 -.392E+01 -.285E+00   0.229E-03 0.225E-03 -.417E-03
   -.106E+03 -.483E+02 0.751E+01   0.104E+03 0.489E+02 -.779E+01   0.196E+01 -.631E+00 0.281E+00   0.472E-03 0.676E-03 -.231E-03
   -.954E+02 0.686E+02 -.276E+02   0.950E+02 -.665E+02 0.273E+02   0.349E+00 -.208E+01 0.361E+00   0.796E-03 0.351E-04 -.447E-04
   -.237E+03 0.366E+02 -.645E+01   0.234E+03 -.350E+02 0.726E+01   0.377E+01 -.156E+01 -.810E+00   0.550E-03 0.249E-04 -.329E-03
   -.962E+02 0.697E+02 0.497E+02   0.962E+02 -.674E+02 -.497E+02   0.318E-01 -.227E+01 0.638E-01   0.767E-03 0.624E-04 0.325E-03
   0.109E+03 -.723E+02 -.732E+02   -.109E+03 0.703E+02 0.729E+02   -.255E+00 0.200E+01 0.302E+00   -.750E-03 0.144E-03 0.653E-03
   0.782E+02 -.774E+02 0.697E+02   -.816E+02 0.754E+02 -.694E+02   0.340E+01 0.195E+01 -.285E+00   -.314E-03 0.820E-04 -.418E-03
   0.947E+02 -.676E+02 0.751E+01   -.943E+02 0.656E+02 -.779E+01   -.435E+00 0.201E+01 0.281E+00   -.821E-03 0.666E-04 -.231E-03
   -.117E+02 -.117E+03 -.276E+02   0.101E+02 0.116E+03 0.273E+02   0.162E+01 0.134E+01 0.361E+00   -.429E-03 0.673E-03 -.462E-04
   0.870E+02 -.224E+03 -.645E+01   -.864E+02 0.220E+03 0.726E+01   -.540E+00 0.405E+01 -.810E+00   -.295E-03 0.465E-03 -.326E-03
   -.122E+02 -.118E+03 0.497E+02   0.103E+02 0.117E+03 -.497E+02   0.195E+01 0.116E+01 0.638E-01   -.435E-03 0.629E-03 0.326E-03
   0.801E+01 0.131E+03 -.732E+02   -.641E+01 -.130E+03 0.729E+02   -.160E+01 -.122E+01 0.302E+00   0.247E-03 -.723E-03 0.646E-03
   0.279E+02 0.106E+03 0.697E+02   -.245E+02 -.108E+03 -.694E+02   -.339E+01 0.197E+01 -.285E+00   0.821E-04 -.310E-03 -.418E-03
   0.112E+02 0.116E+03 0.751E+01   -.963E+01 -.114E+03 -.779E+01   -.153E+01 -.138E+01 0.281E+00   0.352E-03 -.744E-03 -.233E-03
   -.650E-03 -.674E-03 -.986E+02   0.628E-03 0.682E-03 0.983E+02   0.280E-04 0.270E-05 0.294E+00   -.481E-06 0.128E-05 0.733E-03
   0.147E-02 0.379E-02 -.187E+02   -.146E-02 -.374E-02 0.184E+02   -.171E-04 -.502E-04 0.234E+00   0.196E-06 -.331E-06 0.897E-04
   0.150E-02 0.163E-02 -.713E+02   -.149E-02 -.161E-02 0.709E+02   -.118E-04 -.109E-04 0.420E+00   0.115E-05 0.114E-05 -.678E-04
   -.189E-02 -.165E-03 -.420E+01   0.184E-02 0.191E-03 0.377E+01   0.485E-04 -.227E-04 0.435E+00   -.356E-06 -.166E-05 0.200E-03
   0.458E-03 0.403E-03 0.930E+02   -.435E-03 -.391E-03 -.933E+02   -.212E-04 -.111E-04 0.267E+00   -.884E-06 0.599E-06 -.725E-03
   -.885E-03 -.214E-02 0.339E+02   0.889E-03 0.212E-02 -.347E+02   0.284E-05 0.311E-04 0.764E+00   -.100E-05 -.185E-06 -.641E-03
   -.889E-03 -.802E-03 -.101E+03   0.887E-03 0.793E-03 0.101E+03   0.104E-05 0.441E-05 0.269E+00   0.374E-06 -.252E-05 0.863E-03
   0.166E-02 0.207E-02 0.489E+01   -.165E-02 -.205E-02 -.273E+01   -.970E-05 -.235E-04 -.215E+01   0.115E-05 0.168E-05 -.143E-03
   0.362E-03 0.194E-02 -.260E+02   -.343E-03 -.191E-02 0.259E+02   -.297E-04 -.499E-04 0.332E-01   -.161E-05 0.143E-05 0.356E-03
   0.230E-02 0.158E-02 0.739E+01   -.227E-02 -.156E-02 -.797E+01   -.414E-04 -.245E-04 0.569E+00   0.539E-06 0.125E-05 0.625E-04
   0.466E-03 -.568E-03 0.107E+03   -.461E-03 0.546E-03 -.105E+03   -.107E-04 0.113E-04 -.162E+01   -.727E-06 0.204E-05 -.753E-03
   0.171E-02 0.259E-02 0.743E+02   -.170E-02 -.257E-02 -.747E+02   -.198E-04 -.314E-04 0.404E+00   0.161E-05 0.169E-06 -.182E-03
   0.921E+01 0.410E+02 -.114E+02   -.103E+02 -.402E+02 0.113E+02   0.107E+01 -.774E+00 0.129E+00   -.244E-03 0.867E-04 0.342E-04
   0.384E+02 0.317E+02 -.812E+01   -.406E+02 -.311E+02 0.881E+01   0.218E+01 -.633E+00 -.686E+00   -.381E-03 0.865E-04 -.126E-03
   0.822E+01 0.393E+02 0.236E+02   -.942E+01 -.383E+02 -.237E+02   0.120E+01 -.940E+00 0.101E+00   -.244E-03 0.954E-04 0.238E-03
   -.150E+02 -.445E+02 -.252E+02   0.160E+02 0.438E+02 0.253E+02   -.103E+01 0.760E+00 -.830E-01   0.208E-03 0.147E-03 0.404E-03
   -.140E+02 -.494E+02 0.200E+02   0.142E+02 0.486E+02 -.194E+02   -.209E+00 0.816E+00 -.589E+00   0.993E-04 0.226E-03 -.305E-03
   -.959E+01 -.414E+02 0.640E+01   0.107E+02 0.407E+02 -.652E+01   -.110E+01 0.646E+00 0.118E+00   0.250E-03 0.877E-05 -.705E-04
   -.401E+02 -.125E+02 -.114E+02   0.400E+02 0.112E+02 0.113E+02   0.136E+00 0.131E+01 0.129E+00   0.471E-04 -.256E-03 0.349E-04
   -.467E+02 0.174E+02 -.812E+01   0.472E+02 -.196E+02 0.881E+01   -.544E+00 0.221E+01 -.686E+00   0.115E-03 -.373E-03 -.125E-03
   -.381E+02 -.125E+02 0.236E+02   0.379E+02 0.110E+02 -.237E+02   0.211E+00 0.151E+01 0.101E+00   0.397E-04 -.257E-03 0.238E-03
   0.460E+02 0.930E+01 -.252E+02   -.459E+02 -.804E+01 0.253E+02   -.143E+00 -.127E+01 -.831E-01   -.230E-03 0.107E-03 0.405E-03
   0.498E+02 0.126E+02 0.200E+02   -.492E+02 -.120E+02 -.194E+02   -.602E+00 -.589E+00 -.589E+00   -.247E-03 -.275E-04 -.306E-03
   0.406E+02 0.124E+02 0.640E+01   -.406E+02 -.111E+02 -.652E+01   -.909E-02 -.128E+01 0.118E+00   -.132E-03 0.211E-03 -.711E-04
   0.309E+02 -.285E+02 -.114E+02   -.297E+02 0.290E+02 0.113E+02   -.121E+01 -.539E+00 0.129E+00   0.197E-03 0.168E-03 0.338E-04
   0.826E+01 -.491E+02 -.812E+01   -.663E+01 0.507E+02 0.881E+01   -.164E+01 -.157E+01 -.686E+00   0.266E-03 0.286E-03 -.125E-03
   0.299E+02 -.268E+02 0.236E+02   -.285E+02 0.273E+02 -.237E+02   -.142E+01 -.574E+00 0.101E+00   0.203E-03 0.163E-03 0.238E-03
   -.311E+02 0.352E+02 -.252E+02   0.299E+02 -.357E+02 0.253E+02   0.117E+01 0.513E+00 -.831E-01   0.229E-04 -.253E-03 0.405E-03
   -.358E+02 0.368E+02 0.200E+02   0.349E+02 -.366E+02 -.194E+02   0.811E+00 -.227E+00 -.589E+00   0.147E-03 -.199E-03 -.306E-03
   -.310E+02 0.290E+02 0.640E+01   0.299E+02 -.296E+02 -.652E+01   0.111E+01 0.630E+00 0.118E+00   -.117E-03 -.219E-03 -.706E-04
   0.240E-04 0.120E-03 -.955E+02   -.312E-04 -.134E-03 0.103E+03   0.694E-05 0.147E-04 -.786E+01   0.159E-06 0.679E-07 0.601E-04
   -.109E-03 0.190E-03 -.759E+02   0.117E-03 -.214E-03 0.837E+02   -.731E-05 0.263E-04 -.786E+01   -.733E-07 0.283E-07 0.281E-04
   0.810E-05 -.115E-03 -.783E+02   -.983E-05 0.120E-03 0.862E+02   0.460E-05 -.464E-05 -.786E+01   -.113E-06 0.739E-07 0.826E-04
   -.297E-03 -.194E-03 -.686E+02   0.335E-03 0.203E-03 0.765E+02   -.418E-04 -.742E-05 -.790E+01   -.860E-08 -.900E-09 0.634E-04
 -----------------------------------------------------------------------------------------------
   -.516E-03 0.169E-03 -.996E+02   0.182E-12 0.152E-12 0.682E-12   0.584E-03 -.159E-03 0.996E+02   -.459E-05 0.248E-05 -.226E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82905      0.67646      0.42963         0.001222     -0.004812     -0.002125
      2.65538      0.65739      7.33502        -0.005360     -0.010290     -0.002853
      2.78610      0.65573     14.28392        -0.004093     -0.001374      0.007240
      1.83269      7.53879      6.39764        -0.010079      0.000960      0.007195
      1.88312      7.63133     13.25681        -0.000701     -0.003147     -0.007708
      1.87659      7.54591     20.21256        -0.009216      0.001062      0.003612
      7.55181      2.11179      0.42963         0.003561      0.003471     -0.002108
      7.65516      1.97091      7.33503         0.011601      0.000503     -0.002847
      7.59124      2.08496     14.28393         0.003270     -0.002855      0.007242
     -2.66905      6.09017      6.39764         0.004192     -0.009196      0.007194
     -2.77443      6.08759     13.25681         0.003089      0.000960     -0.007711
     -2.69717      6.12465     20.21256         0.003687     -0.008534      0.003613
      3.94738      5.48417      0.42964        -0.004775      0.001341     -0.002117
      4.01771      5.64411      7.33503        -0.006248      0.009810     -0.002849
      3.95091      5.53172     14.28393         0.000833      0.004257      0.007235
      0.83636      2.91586      6.39764         0.005870      0.008231      0.007192
      0.89130      2.82589     13.25680        -0.002384      0.002190     -0.007710
      0.82057      2.87427     20.21256         0.005554      0.007453      0.003610
      1.93990      7.60586      3.89342        -0.004645      0.003040      0.000991
      1.70225      7.51527     10.74517        -0.006850     -0.001784     -0.003554
      1.93995      7.59608     17.71086        -0.003120      0.003926     -0.003040
      2.90493      0.73412      2.92909         0.010594      0.002109      0.003284
      2.70709      0.69157      9.80025         0.001867     -0.008327      0.002650
      2.95259      0.75498     16.77777         0.013875      0.000798      0.009081
     -2.78075      6.14948      3.89342        -0.000308     -0.005561      0.001004
     -2.58346      5.98896     10.74517         0.004966     -0.005050     -0.003557
     -2.77229      6.15441     17.71085        -0.001835     -0.004647     -0.003033
      7.46393      2.14868      2.92909        -0.007131      0.008127      0.003309
      7.59967      1.99864      9.80026         0.006265      0.005793      0.002653
      7.42203      2.17953     16.77778        -0.007567      0.011626      0.009085
      0.84085      2.78947      3.89342         0.004958      0.002513      0.000997
      0.88122      3.04059     10.74516         0.001879      0.006835     -0.003561
      0.83234      2.79433     17.71085         0.004944      0.000739     -0.003035
      3.95937      5.38961      2.92909        -0.003492     -0.010235      0.003288
      4.02145      5.58219      9.80026        -0.008141      0.002531      0.002654
      3.95361      5.33789     16.77778        -0.006268     -0.012371      0.009087
     -0.84543      4.02366      1.68376        -0.003332      0.001326      0.001803
     -0.81245      3.96501      8.56280        -0.001709     -0.001383     -0.000568
     -0.83512      4.01486     15.52325        -0.002610      0.002412      0.002678
      5.63415      4.22666      5.14281         0.000786     -0.001657      0.000346
      5.67460      4.16902     11.98970        -0.001952     -0.002398      0.001603
      5.62753      4.24054     18.96478         0.002122     -0.001341      0.000439
      1.71419      5.52841      1.68377         0.000506     -0.003550      0.001803
      1.74850      5.58629      8.56280         0.002104     -0.000755     -0.000596
      1.71668      5.54176     15.52326        -0.000784     -0.003502      0.002680
      3.07469      2.76599      5.14280         0.001050      0.001501      0.000351
      3.10439      2.82984     11.98969         0.003043     -0.000527      0.001602
      3.06598      2.75332     18.96477         0.000094      0.002511      0.000442
     -0.86875      6.99275      1.68376         0.002795      0.002222      0.001803
     -0.93606      6.99350      8.56279        -0.000349      0.002174     -0.000572
     -0.88154      6.98822     15.52326         0.003395      0.001075      0.002678
      5.61939      1.27976      5.14280        -0.001818      0.000147      0.000352
      5.54927      1.27356     11.98970        -0.001096      0.002881      0.001600
      5.63472      1.27856     18.96477        -0.002206     -0.001169      0.000440
      5.02253      1.03022      1.63024         0.006447     -0.005113     -0.003723
      4.86306      1.04852      8.52316         0.000889      0.000335     -0.004642
      5.02612      1.01974     15.40960         0.005500     -0.005785     -0.006232
     -0.26287      7.23964      5.07383        -0.006801      0.007639      0.001008
     -0.34050      7.23262     12.13160        -0.006112      0.007290      0.002530
     -0.24543      7.23719     18.92331        -0.005231      0.004223      0.000499
      6.14870      3.83452      1.63024         0.001209      0.008132     -0.003732
      6.21258      3.68728      8.52314        -0.000738      0.000612     -0.004638
      6.15598      3.84288     15.40959         0.002254      0.007664     -0.006226
     -1.36221      4.42493      5.07383        -0.003204     -0.009707      0.001009
     -1.31730      4.36123     12.13162        -0.003256     -0.008938      0.002532
     -1.36880      4.44128     18.92332        -0.001048     -0.006654      0.000499
      3.15701      3.40767      1.63024        -0.007641     -0.003035     -0.003732
      3.25260      3.53661      8.52315        -0.000163     -0.000937     -0.004637
      3.14612      3.40979     15.40959        -0.007732     -0.001883     -0.006223
      1.62507      4.88024      5.07383         0.010009      0.002065      0.001007
      1.65779      4.95098     12.13162         0.009377      0.001637      0.002534
      1.61422      4.86636     18.92332         0.006292      0.002438      0.000501
      4.77608      8.27241      1.91586         0.000001      0.000001      0.009661
      9.55215      0.00000     11.88517        -0.000003      0.000000     -0.016773
      4.77608      8.27240     15.89502        -0.000000      0.000000      0.010892
      0.00000      0.00000      5.29316        -0.000004      0.000001      0.010522
      9.55215      0.00000     19.18144        -0.000002     -0.000001      0.013850
      1.19574      2.07252      1.63773        -0.005371     -0.000469     -0.000275
      1.28328      2.34769      8.62745         0.002342      0.000225     -0.001316
      1.17937      2.03779     15.46403        -0.005421     -0.003099     -0.003091
      3.57593      6.21229      5.07422         0.006793      0.000652     -0.001358
      3.66007      6.41493     12.06781         0.009262     -0.000160      0.002468
      3.57856      6.19533     18.91600         0.005367      0.000067     -0.000568
      2.38335      8.27169      1.63773         0.003095     -0.004411     -0.000280
      2.10129      8.20991      8.62745        -0.001363      0.001907     -0.001311
      7.19769      0.00247     15.46403         0.005395     -0.003142     -0.003088
     -2.39189      8.26311      5.07422        -0.003970      0.005540     -0.001354
     -2.60945      8.23466     12.06781        -0.004501      0.008103      0.002466
      2.39755      0.00146     18.91600        -0.002743      0.004607     -0.000564
     -3.57910      6.20061      1.63773         0.002282      0.004886     -0.000273
     -3.38456      5.98722      8.62745        -0.000978     -0.002142     -0.001320
      5.95118      6.23214     15.46403         0.000023      0.006247     -0.003092
     -1.18404      2.06941      5.07422        -0.002829     -0.006215     -0.001356
     -1.05062      1.89524     12.06781        -0.004766     -0.007943      0.002468
      8.35211      2.07561     18.91600        -0.002617     -0.004673     -0.000565
     -0.00000      5.51493      6.83218         0.000005      0.000013      0.002390
      0.00001      5.51495     13.81595        -0.000006     -0.000007      0.000325
      0.00000      5.51494     20.65667        -0.000004      0.000005      0.001274
      4.77607      2.75746      6.80585         0.000001      0.000001     -0.003277
      4.77607      2.75747     13.71833         0.000001      0.000001     -0.000548
      4.77607      2.75746     20.62895         0.000006      0.000004     -0.003528
      4.77608      2.75747      3.37035        -0.000002     -0.000007     -0.000234
      4.77609      2.75748     10.34774         0.000001     -0.000002      0.004217
      4.77608      2.75748     17.18654        -0.000012     -0.000018      0.003114
     -0.00000      5.51494      3.35077        -0.000007     -0.000004     -0.001651
     -0.00000      5.51494     10.40426        -0.000007     -0.000009      0.001866
     -0.00000      5.51494     17.19864        -0.000007     -0.000004     -0.000860
      3.66834      0.25183      1.66303         0.007427     -0.004404     -0.001786
      3.51650      0.23989      8.56300         0.005831     -0.007115     -0.001564
      3.66852      0.25077     15.49267         0.007273     -0.003446     -0.000420
      1.08891      8.02210      5.12208        -0.007458      0.002660     -0.001127
      1.00047      8.01664     12.04615        -0.003372     -0.001621      0.001698
      1.10656      8.02192     18.94821        -0.007267      0.003913     -0.000081
      7.49990      3.05095      1.66303         0.000112      0.008668     -0.001813
      7.58615      2.92543      8.56300         0.003232      0.008609     -0.001586
      7.50073      3.05165     15.49267        -0.000637      0.008027     -0.000424
     -2.71573      5.20439      5.12208         0.001420     -0.007763     -0.001135
     -2.66677      5.13053     12.04616         0.003094     -0.002101      0.001704
     -2.72439      5.21976     18.94822         0.000226     -0.008246     -0.000086
      3.16000      4.96963      1.66303        -0.007525     -0.004242     -0.001794
      3.22559      5.10708      8.56301        -0.009083     -0.001503     -0.001587
      3.15898      4.97000     15.49268        -0.006614     -0.004582     -0.000425
      1.62681      3.31833      5.12207         0.005997      0.005112     -0.001135
      1.66630      3.39766     12.04615         0.000264      0.003723      0.001700
      1.61783      3.30314     18.94821         0.007020      0.004311     -0.000089
      4.77608      8.27241      6.26920        -0.000001      0.000001     -0.011379
      4.77608      8.27241     20.15948         0.000000      0.000003     -0.014232
      4.77608      8.27241      2.89415         0.000002      0.000000     -0.010010
      4.77608      8.27240     16.87267        -0.000004      0.000001     -0.004884
 -----------------------------------------------------------------------------------
    total drift:                                0.000064      0.000012     -0.006852


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -917.82069490 eV

  energy  without entropy=     -917.82069490  energy(sigma->0) =     -917.82069490
 
 d Force = 0.2022415E-03[ 0.117E-03, 0.288E-03]  d Energy = 0.2003653E-03 0.188E-05
 d Force = 0.1634874E+01[ 0.163E+01, 0.164E+01]  d Ewald  = 0.1634876E+01-0.147E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -43.12520     -0.00106      0.00011
     -0.00106    -43.12670      0.00001
      0.00011      0.00001    -43.42978
  FORCES: max atom, RMS     0.016773    0.008023
  FORCE total and by dimension    0.091127    0.016773
  Stress total and by dimension   74.872160   43.429776
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.160E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9074
 eigenvalue spectrum of G is  1.0573  0.7574


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


    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   :      60751.08 KBytes
  max/ min on nodes  :       5674.53       4739.19

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.80: real time    8.85


----------------------------------------- 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    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.86: real time    1.86

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.8184214E-04  (-0.6388415E-03)
 number of electron     855.9999968 magnetization 
 augmentation part      122.1256499 magnetization 

 Broyden mixing:
  rms(total) = 0.22197E-02    rms(broyden)= 0.22127E-02
  rms(prec ) = 0.22499E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48539.08027067
  -Hartree energ DENC   =    -17755.33469372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.26100176
  PAW double counting   =    101298.40455201  -101291.74197242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.86165295
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82077671 eV

  energy without entropy =     -917.82077671  energy(sigma->0) =     -917.82077671


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




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


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

 eigenvalue-minimisations  :  4151
 total energy-change (2. order) :-0.1570898E-04  (-0.1831601E-04)
 number of electron     855.9999968 magnetization 
 augmentation part      122.1256006 magnetization 

 Broyden mixing:
  rms(total) = 0.85328E-03    rms(broyden)= 0.85062E-03
  rms(prec ) = 0.89638E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0242
  1.0242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48539.08027067
  -Hartree energ DENC   =    -17755.36239101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.26329995
  PAW double counting   =    101298.33561021  -101291.67331048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.83598970
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82079242 eV

  energy without entropy =     -917.82079242  energy(sigma->0) =     -917.82079242


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




----------------------------------------- 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    0.70: 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  :  3784
 total energy-change (2. order) : 0.2195084E-05  (-0.6047594E-06)
 number of electron     855.9999968 magnetization 
 augmentation part      122.1255983 magnetization 

 Broyden mixing:
  rms(total) = 0.48120E-03    rms(broyden)= 0.48079E-03
  rms(prec ) = 0.50770E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5003
  1.0275  1.9731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48539.08027067
  -Hartree energ DENC   =    -17755.36285766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.26361866
  PAW double counting   =    101298.57352564  -101291.91149559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.83556988
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82079023 eV

  energy without entropy =     -917.82079023  energy(sigma->0) =     -917.82079023


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




----------------------------------------- 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    0.59: real time    0.59
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    1.09

 eigenvalue-minimisations  :  3012
 total energy-change (2. order) : 0.4274625E-06  (-0.3030193E-06)
 number of electron     855.9999968 magnetization 
 augmentation part      122.1255983 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48539.08027067
  -Hartree energ DENC   =    -17755.35817716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.26355497
  PAW double counting   =    101298.83084338  -101292.16902873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.83997088
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82078980 eV

  energy without entropy =     -917.82078980  energy(sigma->0) =     -917.82078980


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




 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 -71.6055       2 -71.9222       3 -71.2648       4 -71.7920       5 -71.2716
       6 -71.4653       7 -71.6055       8 -71.9222       9 -71.2648      10 -71.7920
      11 -71.2716      12 -71.4653      13 -71.6055      14 -71.9222      15 -71.2648
      16 -71.7920      17 -71.2716      18 -71.4653      19 -71.7778      20 -71.4355
      21 -71.4247      22 -71.6508      23 -71.7803      24 -71.3092      25 -71.7778
      26 -71.4355      27 -71.4247      28 -71.6508      29 -71.7803      30 -71.3092
      31 -71.7778      32 -71.4355      33 -71.4247      34 -71.6508      35 -71.7803
      36 -71.3093      37 -71.8629      38 -72.1071      39 -71.5625      40 -72.0227
      41 -71.5525      42 -71.6676      43 -71.8629      44 -72.1070      45 -71.5625
      46 -72.0227      47 -71.5525      48 -71.6676      49 -71.8629      50 -72.1070
      51 -71.5625      52 -72.0227      53 -71.5525      54 -71.6676      55 -71.8379
      56 -72.2240      57 -71.5133      58 -71.9965      59 -71.4128      60 -71.6655
      61 -71.8379      62 -72.2240      63 -71.5133      64 -71.9965      65 -71.4128
      66 -71.6655      67 -71.8379      68 -72.2240      69 -71.5133      70 -71.9965
      71 -71.4128      72 -71.6655      73 -71.3238      74 -68.5392      75 -70.8835
      76 -71.6075      77 -71.1760      78 -44.7396      79 -45.2807      80 -44.4368
      81 -44.8654      82 -43.7894      83 -44.5711      84 -44.7395      85 -45.2807
      86 -44.4367      87 -44.8654      88 -43.7894      89 -44.5711      90 -44.7395
      91 -45.2807      92 -44.4368      93 -44.8654      94 -43.7894      95 -44.5711
      96 -45.2903      97 -44.5988      98 -44.9498      99 -45.1897     100 -44.6490
     101 -44.8504     102 -45.1237     103 -45.0003     104 -44.8358     105 -45.0244
     106 -44.9232     107 -44.7133     108 -86.6850     109 -86.9458     110 -86.3604
     111 -86.8385     112 -86.3579     113 -86.5013     114 -86.6850     115 -86.9458
     116 -86.3604     117 -86.8385     118 -86.3579     119 -86.5013     120 -86.6850
     121 -86.9458     122 -86.3604     123 -86.8385     124 -86.3579     125 -86.5013
     126 -36.4558     127 -35.9202     128 -36.0537     129 -35.5693
 
 
 
 E-fermi :   3.5823     XC(G=0):  -9.9383     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4127      2.00000
      2     -36.4113      2.00000
      3     -36.4113      2.00000
      4     -36.3991      2.00000
      5     -36.3193      2.00000
      6     -36.2342      2.00000
      7     -36.1486      2.00000
      8     -36.1241      2.00000
      9     -36.0616      2.00000
     10     -36.0351      2.00000
     11     -35.9964      2.00000
     12     -35.9935      2.00000
     13     -35.9935      2.00000
     14     -35.9747      2.00000
     15     -35.9400      2.00000
     16     -35.8664      2.00000
     17     -35.8637      2.00000
     18     -35.8637      2.00000
     19     -35.8369      2.00000
     20     -35.7704      2.00000
     21     -35.7219      2.00000
     22     -35.6977      2.00000
     23     -35.6950      2.00000
     24     -35.6950      2.00000
     25     -35.5599      2.00000
     26     -35.5568      2.00000
     27     -35.5568      2.00000
     28     -34.9430      2.00000
     29     -34.9332      2.00000
     30     -34.9332      2.00000
     31     -18.6275      2.00000
     32     -18.6275      2.00000
     33     -18.6262      2.00000
     34     -18.5499      2.00000
     35     -18.4981      2.00000
     36     -18.4981      2.00000
     37     -18.3934      2.00000
     38     -18.3332      2.00000
     39     -18.3332      2.00000
     40     -18.2200      2.00000
     41     -18.1577      2.00000
     42     -18.1574      2.00000
     43     -18.1574      2.00000
     44     -18.0901      2.00000
     45     -18.0901      2.00000
     46     -18.0448      2.00000
     47     -17.9712      2.00000
     48     -17.9712      2.00000
     49     -17.8035      2.00000
     50     -17.7104      2.00000
     51     -17.7005      2.00000
     52     -17.7005      2.00000
     53     -17.6284      2.00000
     54     -17.5755      2.00000
     55     -17.5418      2.00000
     56     -17.5418      2.00000
     57     -17.4898      2.00000
     58     -17.4839      2.00000
     59     -17.4839      2.00000
     60     -17.4477      2.00000
     61     -17.4411      2.00000
     62     -17.4411      2.00000
     63     -17.4171      2.00000
     64     -17.3747      2.00000
     65     -17.3698      2.00000
     66     -17.3698      2.00000
     67     -17.3427      2.00000
     68     -17.2986      2.00000
     69     -17.2986      2.00000
     70     -17.2771      2.00000
     71     -17.2771      2.00000
     72     -17.2684      2.00000
     73     -17.2461      2.00000
     74     -17.2461      2.00000
     75     -17.2133      2.00000
     76     -17.2050      2.00000
     77     -17.2050      2.00000
     78     -17.1882      2.00000
     79     -17.1590      2.00000
     80     -17.1590      2.00000
     81     -17.1311      2.00000
     82     -17.1215      2.00000
     83     -17.1215      2.00000
     84     -17.1073      2.00000
     85     -17.0992      2.00000
     86     -17.0992      2.00000
     87     -17.0686      2.00000
     88     -17.0638      2.00000
     89     -17.0638      2.00000
     90     -17.0459      2.00000
     91     -17.0459      2.00000
     92     -17.0403      2.00000
     93     -17.0197      2.00000
     94     -17.0135      2.00000
     95     -17.0135      2.00000
     96     -16.9946      2.00000
     97     -16.9685      2.00000
     98     -16.9685      2.00000
     99     -16.9590      2.00000
    100     -16.9469      2.00000
    101     -16.9469      2.00000
    102     -16.9267      2.00000
    103     -16.9267      2.00000
    104     -16.8996      2.00000
    105     -16.8996      2.00000
    106     -16.8988      2.00000
    107     -16.8633      2.00000
    108     -16.8541      2.00000
    109     -16.8541      2.00000
    110     -16.8226      2.00000
    111     -16.8140      2.00000
    112     -16.8140      2.00000
    113     -16.8040      2.00000
    114     -16.7890      2.00000
    115     -16.7890      2.00000
    116     -16.7630      2.00000
    117     -16.7457      2.00000
    118     -16.7457      2.00000
    119     -16.7091      2.00000
    120     -16.6774      2.00000
    121     -16.6774      2.00000
    122     -16.6654      2.00000
    123     -16.6654      2.00000
    124     -16.6021      2.00000
    125     -16.5969      2.00000
    126     -16.5969      2.00000
    127     -16.5486      2.00000
    128     -16.4740      2.00000
    129     -16.4740      2.00000
    130     -16.2959      2.00000
    131     -16.1989      2.00000
    132     -16.1989      2.00000
    133     -16.1798      2.00000
    134     -16.1484      2.00000
    135     -16.1484      2.00000
    136     -16.1043      2.00000
    137     -15.9504      2.00000
    138     -15.9504      2.00000
    139     -15.8084      2.00000
    140     -15.7621      2.00000
    141     -15.7621      2.00000
    142     -15.6897      2.00000
    143     -15.6897      2.00000
    144     -15.6404      2.00000
    145     -15.5949      2.00000
    146     -15.5851      2.00000
    147     -15.5851      2.00000
    148     -15.5194      2.00000
    149     -15.5194      2.00000
    150     -15.4761      2.00000
    151     -15.4713      2.00000
    152     -15.4433      2.00000
    153     -15.4433      2.00000
    154     -15.4310      2.00000
    155     -15.4223      2.00000
    156     -15.4223      2.00000
    157     -15.4044      2.00000
    158     -15.3766      2.00000
    159     -15.3766      2.00000
    160     -15.3211      2.00000
    161     -15.3211      2.00000
    162     -15.3122      2.00000
    163     -15.2955      2.00000
    164     -15.2669      2.00000
    165     -15.2669      2.00000
    166     -15.2495      2.00000
    167     -15.2274      2.00000
    168     -15.2274      2.00000
    169     -15.1760      2.00000
    170     -15.1760      2.00000
    171     -15.1578      2.00000
    172     -15.1356      2.00000
    173     -15.1356      2.00000
    174     -15.1273      2.00000
    175     -15.1239      2.00000
    176     -15.0868      2.00000
    177     -15.0868      2.00000
    178     -15.0815      2.00000
    179     -15.0439      2.00000
    180     -15.0439      2.00000
    181     -15.0098      2.00000
    182     -14.9875      2.00000
    183     -14.9565      2.00000
    184     -14.9565      2.00000
    185     -14.9436      2.00000
    186     -14.9402      2.00000
    187     -14.9402      2.00000
    188     -14.8900      2.00000
    189     -14.8845      2.00000
    190     -14.8845      2.00000
    191     -14.8508      2.00000
    192     -14.8234      2.00000
    193     -14.8234      2.00000
    194     -14.8173      2.00000
    195     -14.7390      2.00000
    196     -14.4727      2.00000
    197     -10.5822      2.00000
    198      -5.5772      2.00000
    199      -5.3474      2.00000
    200      -5.2844      2.00000
    201      -5.2844      2.00000
    202      -5.1958      2.00000
    203      -5.1631      2.00000
    204      -5.1631      2.00000
    205      -5.0318      2.00000
    206      -5.0180      2.00000
    207      -5.0180      2.00000
    208      -4.9033      2.00000
    209      -4.8423      2.00000
    210      -4.8423      2.00000
    211      -4.7284      2.00000
    212      -4.7190      2.00000
    213      -4.7190      2.00000
    214      -4.6610      2.00000
    215      -4.6609      2.00000
    216      -3.3705      2.00000
    217      -3.3652      2.00000
    218      -3.3652      2.00000
    219      -3.2887      2.00000
    220      -3.2887      2.00000
    221      -3.2859      2.00000
    222      -3.2370      2.00000
    223      -3.1545      2.00000
    224      -3.1475      2.00000
    225      -3.1475      2.00000
    226      -3.1052      2.00000
    227      -3.0174      2.00000
    228      -3.0141      2.00000
    229      -3.0141      2.00000
    230      -2.9636      2.00000
    231      -2.9636      2.00000
    232      -2.9533      2.00000
    233      -2.9185      2.00000
    234      -2.9185      2.00000
    235      -2.9126      2.00000
    236      -2.8610      2.00000
    237      -2.8541      2.00000
    238      -2.8541      2.00000
    239      -2.8374      2.00000
    240      -2.8265      2.00000
    241      -2.8265      2.00000
    242      -2.7950      2.00000
    243      -2.7950      2.00000
    244      -2.7638      2.00000
    245      -2.7289      2.00000
    246      -2.7289      2.00000
    247      -2.7266      2.00000
    248      -2.6873      2.00000
    249      -2.6873      2.00000
    250      -2.6654      2.00000
    251      -2.6318      2.00000
    252      -2.6243      2.00000
    253      -2.6242      2.00000
    254      -2.5938      2.00000
    255      -2.5246      2.00000
    256      -2.5246      2.00000
    257      -2.5050      2.00000
    258      -2.4616      2.00000
    259      -2.4616      2.00000
    260      -2.4496      2.00000
    261      -2.4496      2.00000
    262      -2.4460      2.00000
    263      -2.3824      2.00000
    264      -2.3198      2.00000
    265      -2.3187      2.00000
    266      -2.3187      2.00000
    267      -2.2886      2.00000
    268      -2.2763      2.00000
    269      -2.2763      2.00000
    270      -2.2375      2.00000
    271      -2.2375      2.00000
    272      -2.1638      2.00000
    273      -1.7156      2.00000
    274      -1.4394      2.00000
    275      -1.3015      2.00000
    276      -1.2735      2.00000
    277      -1.1845      2.00000
    278      -1.1845      2.00000
    279      -1.1205      2.00000
    280      -1.0351      2.00000
    281      -1.0351      2.00000
    282      -1.0112      2.00000
    283      -0.9689      2.00000
    284      -0.9418      2.00000
    285      -0.8745      2.00000
    286      -0.8712      2.00000
    287      -0.8712      2.00000
    288      -0.8165      2.00000
    289      -0.7936      2.00000
    290      -0.7936      2.00000
    291      -0.7797      2.00000
    292      -0.7540      2.00000
    293      -0.7540      2.00000
    294      -0.7255      2.00000
    295      -0.7255      2.00000
    296      -0.6893      2.00000
    297      -0.6893      2.00000
    298      -0.6371      2.00000
    299      -0.6213      2.00000
    300      -0.6213      2.00000
    301      -0.6208      2.00000
    302      -0.5797      2.00000
    303      -0.5797      2.00000
    304      -0.5365      2.00000
    305      -0.5365      2.00000
    306      -0.5069      2.00000
    307      -0.5069      2.00000
    308      -0.5036      2.00000
    309      -0.4842      2.00000
    310      -0.4559      2.00000
    311      -0.4118      2.00000
    312      -0.4118      2.00000
    313      -0.3958      2.00000
    314      -0.3826      2.00000
    315      -0.3826      2.00000
    316      -0.3560      2.00000
    317      -0.3560      2.00000
    318      -0.2981      2.00000
    319      -0.2981      2.00000
    320      -0.2491      2.00000
    321      -0.2491      2.00000
    322      -0.2472      2.00000
    323      -0.2352      2.00000
    324      -0.2226      2.00000
    325      -0.2226      2.00000
    326      -0.1770      2.00000
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    328      -0.1285      2.00000
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    331      -0.0940      2.00000
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    333      -0.0571      2.00000
    334      -0.0239      2.00000
    335      -0.0155      2.00000
    336      -0.0155      2.00000
    337       0.0263      2.00000
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    339       0.0433      2.00000
    340       0.0547      2.00000
    341       0.0547      2.00000
    342       0.0888      2.00000
    343       0.1391      2.00000
    344       0.1391      2.00000
    345       0.1599      2.00000
    346       0.1752      2.00000
    347       0.1825      2.00000
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    349       0.2043      2.00000
    350       0.2585      2.00000
    351       0.2585      2.00000
    352       0.3040      2.00000
    353       0.3058      2.00000
    354       0.3059      2.00000
    355       0.3796      2.00000
    356       0.4083      2.00000
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    358       0.4696      2.00000
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    360       0.5224      2.00000
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    369       0.8841      2.00000
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    372       0.9641      2.00000
    373       0.9641      2.00000
    374       0.9832      2.00000
    375       0.9957      2.00000
    376       0.9957      2.00000
    377       1.0424      2.00000
    378       1.0448      2.00000
    379       1.0448      2.00000
    380       1.0486      2.00000
    381       1.0486      2.00000
    382       1.1202      2.00000
    383       1.1430      2.00000
    384       1.1430      2.00000
    385       1.1631      2.00000
    386       1.1631      2.00000
    387       1.1925      2.00000
    388       1.2284      2.00000
    389       1.2284      2.00000
    390       1.2344      2.00000
    391       1.2589      2.00000
    392       1.3123      2.00000
    393       1.3123      2.00000
    394       1.3363      2.00000
    395       1.3363      2.00000
    396       1.3604      2.00000
    397       1.3757      2.00000
    398       1.3757      2.00000
    399       1.3855      2.00000
    400       1.4129      2.00000
    401       1.4129      2.00000
    402       1.4379      2.00000
    403       1.4702      2.00000
    404       1.4702      2.00000
    405       1.4784      2.00000
    406       1.5042      2.00000
    407       1.5042      2.00000
    408       1.5269      2.00000
    409       1.5662      2.00000
    410       1.5662      2.00000
    411       1.5925      2.00000
    412       1.6004      2.00000
    413       1.6004      2.00000
    414       1.6554      2.00000
    415       1.6708      2.00000
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    417       1.7065      2.00000
    418       1.7065      2.00000
    419       1.7681      2.00000
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    509       9.6731      0.00000
    510       9.7010      0.00000
    511       9.7187      0.00000
    512       9.7363      0.00000
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    520       9.8816      0.00000
    521       9.9125      0.00000
    522       9.9397      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.4117      2.00000
      3     -36.4114      2.00000
      4     -36.3990      2.00000
      5     -36.3193      2.00000
      6     -36.2342      2.00000
      7     -36.1486      2.00000
      8     -36.1241      2.00000
      9     -36.0616      2.00000
     10     -36.0351      2.00000
     11     -35.9964      2.00000
     12     -35.9935      2.00000
     13     -35.9934      2.00000
     14     -35.9747      2.00000
     15     -35.9400      2.00000
     16     -35.8664      2.00000
     17     -35.8637      2.00000
     18     -35.8637      2.00000
     19     -35.8369      2.00000
     20     -35.7704      2.00000
     21     -35.7219      2.00000
     22     -35.6977      2.00000
     23     -35.6950      2.00000
     24     -35.6950      2.00000
     25     -35.5600      2.00000
     26     -35.5567      2.00000
     27     -35.5567      2.00000
     28     -34.9429      2.00000
     29     -34.9332      2.00000
     30     -34.9332      2.00000
     31     -18.6855      2.00000
     32     -18.6136      2.00000
     33     -18.5906      2.00000
     34     -18.5525      2.00000
     35     -18.4938      2.00000
     36     -18.4723      2.00000
     37     -18.4226      2.00000
     38     -18.3410      2.00000
     39     -18.3012      2.00000
     40     -18.2467      2.00000
     41     -18.1629      2.00000
     42     -18.1520      2.00000
     43     -18.1309      2.00000
     44     -18.1032      2.00000
     45     -18.0912      2.00000
     46     -18.0731      2.00000
     47     -18.0013      2.00000
     48     -17.9364      2.00000
     49     -17.7704      2.00000
     50     -17.7542      2.00000
     51     -17.6947      2.00000
     52     -17.6380      2.00000
     53     -17.6205      2.00000
     54     -17.5525      2.00000
     55     -17.5352      2.00000
     56     -17.5260      2.00000
     57     -17.5200      2.00000
     58     -17.4975      2.00000
     59     -17.4697      2.00000
     60     -17.4559      2.00000
     61     -17.4415      2.00000
     62     -17.4378      2.00000
     63     -17.4189      2.00000
     64     -17.3962      2.00000
     65     -17.3574      2.00000
     66     -17.3344      2.00000
     67     -17.3274      2.00000
     68     -17.3111      2.00000
     69     -17.3007      2.00000
     70     -17.2883      2.00000
     71     -17.2708      2.00000
     72     -17.2597      2.00000
     73     -17.2522      2.00000
     74     -17.2448      2.00000
     75     -17.2366      2.00000
     76     -17.2223      2.00000
     77     -17.1948      2.00000
     78     -17.1793      2.00000
     79     -17.1630      2.00000
     80     -17.1485      2.00000
     81     -17.1437      2.00000
     82     -17.1419      2.00000
     83     -17.1330      2.00000
     84     -17.0989      2.00000
     85     -17.0950      2.00000
     86     -17.0921      2.00000
     87     -17.0844      2.00000
     88     -17.0838      2.00000
     89     -17.0624      2.00000
     90     -17.0533      2.00000
     91     -17.0455      2.00000
     92     -17.0324      2.00000
     93     -17.0180      2.00000
     94     -17.0121      2.00000
     95     -17.0009      2.00000
     96     -16.9959      2.00000
     97     -16.9812      2.00000
     98     -16.9702      2.00000
     99     -16.9648      2.00000
    100     -16.9451      2.00000
    101     -16.9394      2.00000
    102     -16.9276      2.00000
    103     -16.9194      2.00000
    104     -16.9126      2.00000
    105     -16.8973      2.00000
    106     -16.8813      2.00000
    107     -16.8715      2.00000
    108     -16.8611      2.00000
    109     -16.8586      2.00000
    110     -16.8392      2.00000
    111     -16.8282      2.00000
    112     -16.8047      2.00000
    113     -16.8023      2.00000
    114     -16.7935      2.00000
    115     -16.7803      2.00000
    116     -16.7664      2.00000
    117     -16.7515      2.00000
    118     -16.7425      2.00000
    119     -16.7106      2.00000
    120     -16.6939      2.00000
    121     -16.6813      2.00000
    122     -16.6707      2.00000
    123     -16.6283      2.00000
    124     -16.6246      2.00000
    125     -16.5958      2.00000
    126     -16.5727      2.00000
    127     -16.5424      2.00000
    128     -16.4942      2.00000
    129     -16.4692      2.00000
    130     -16.3011      2.00000
    131     -16.2029      2.00000
    132     -16.1993      2.00000
    133     -16.1913      2.00000
    134     -16.1646      2.00000
    135     -16.1466      2.00000
    136     -16.0880      2.00000
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    140     -15.7766      2.00000
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    142     -15.6949      2.00000
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    148     -15.5477      2.00000
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    150     -15.4984      2.00000
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    156     -15.3893      2.00000
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    159     -15.3684      2.00000
    160     -15.3330      2.00000
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    162     -15.3087      2.00000
    163     -15.2948      2.00000
    164     -15.2799      2.00000
    165     -15.2659      2.00000
    166     -15.2513      2.00000
    167     -15.2304      2.00000
    168     -15.1962      2.00000
    169     -15.1904      2.00000
    170     -15.1816      2.00000
    171     -15.1600      2.00000
    172     -15.1487      2.00000
    173     -15.1328      2.00000
    174     -15.1227      2.00000
    175     -15.1176      2.00000
    176     -15.0991      2.00000
    177     -15.0949      2.00000
    178     -15.0678      2.00000
    179     -15.0490      2.00000
    180     -15.0392      2.00000
    181     -15.0219      2.00000
    182     -14.9880      2.00000
    183     -14.9728      2.00000
    184     -14.9643      2.00000
    185     -14.9530      2.00000
    186     -14.9195      2.00000
    187     -14.9161      2.00000
    188     -14.8913      2.00000
    189     -14.8862      2.00000
    190     -14.8748      2.00000
    191     -14.8465      2.00000
    192     -14.8310      2.00000
    193     -14.8133      2.00000
    194     -14.8112      2.00000
    195     -14.7295      2.00000
    196     -14.4690      2.00000
    197     -10.5804      2.00000
    198      -5.4577      2.00000
    199      -5.3833      2.00000
    200      -5.2966      2.00000
    201      -5.2859      2.00000
    202      -5.1967      2.00000
    203      -5.1740      2.00000
    204      -5.1397      2.00000
    205      -5.0456      2.00000
    206      -5.0274      2.00000
    207      -4.9787      2.00000
    208      -4.8853      2.00000
    209      -4.8717      2.00000
    210      -4.8543      2.00000
    211      -4.7686      2.00000
    212      -4.7385      2.00000
    213      -4.7218      2.00000
    214      -4.6755      2.00000
    215      -4.6091      2.00000
    216      -3.5888      2.00000
    217      -3.5451      2.00000
    218      -3.3810      2.00000
    219      -3.3264      2.00000
    220      -3.2821      2.00000
    221      -3.2355      2.00000
    222      -3.2186      2.00000
    223      -3.2038      2.00000
    224      -3.1609      2.00000
    225      -3.1493      2.00000
    226      -3.1031      2.00000
    227      -3.0719      2.00000
    228      -3.0640      2.00000
    229      -3.0552      2.00000
    230      -3.0281      2.00000
    231      -3.0065      2.00000
    232      -2.9808      2.00000
    233      -2.9588      2.00000
    234      -2.9114      2.00000
    235      -2.8967      2.00000
    236      -2.8847      2.00000
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    238      -2.8625      2.00000
    239      -2.8347      2.00000
    240      -2.8165      2.00000
    241      -2.8079      2.00000
    242      -2.7913      2.00000
    243      -2.7652      2.00000
    244      -2.7421      2.00000
    245      -2.7245      2.00000
    246      -2.7205      2.00000
    247      -2.7001      2.00000
    248      -2.6876      2.00000
    249      -2.6717      2.00000
    250      -2.6495      2.00000
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    255      -2.5500      2.00000
    256      -2.5142      2.00000
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    258      -2.4623      2.00000
    259      -2.4461      2.00000
    260      -2.4341      2.00000
    261      -2.4229      2.00000
    262      -2.4040      2.00000
    263      -2.3444      2.00000
    264      -2.3180      2.00000
    265      -2.2981      2.00000
    266      -2.2857      2.00000
    267      -2.2676      2.00000
    268      -2.2416      2.00000
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    276      -1.1978      2.00000
    277      -1.1602      2.00000
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    280      -1.0421      2.00000
    281      -0.9936      2.00000
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    287      -0.8394      2.00000
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    290      -0.7969      2.00000
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    294      -0.7405      2.00000
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    300      -0.6180      2.00000
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    320      -0.3104      2.00000
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    337      -0.0182      2.00000
    338       0.0038      2.00000
    339       0.0342      2.00000
    340       0.0389      2.00000
    341       0.0640      2.00000
    342       0.0802      2.00000
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    344       0.1303      2.00000
    345       0.1623      2.00000
    346       0.1713      2.00000
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    350       0.2725      2.00000
    351       0.2895      2.00000
    352       0.3071      2.00000
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    354       0.3638      2.00000
    355       0.4159      2.00000
    356       0.4352      2.00000
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    358       0.4844      2.00000
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    366       0.7156      2.00000
    367       0.7724      2.00000
    368       0.8137      2.00000
    369       0.8510      2.00000
    370       0.8836      2.00000
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    373       0.9516      2.00000
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    375       1.0074      2.00000
    376       1.0115      2.00000
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    378       1.0456      2.00000
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    380       1.0832      2.00000
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    397       1.3526      2.00000
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    399       1.4024      2.00000
    400       1.4080      2.00000
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    428       3.3081      2.00000
    429       6.3123      0.00000
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    454       8.7883      0.00000
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    456       8.8132      0.00000
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    459       8.8711      0.00000
    460       8.9093      0.00000
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    522       9.9278      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4122      2.00000
      2     -36.4117      2.00000
      3     -36.4114      2.00000
      4     -36.3990      2.00000
      5     -36.3193      2.00000
      6     -36.2342      2.00000
      7     -36.1486      2.00000
      8     -36.1241      2.00000
      9     -36.0616      2.00000
     10     -36.0351      2.00000
     11     -35.9964      2.00000
     12     -35.9935      2.00000
     13     -35.9934      2.00000
     14     -35.9747      2.00000
     15     -35.9400      2.00000
     16     -35.8664      2.00000
     17     -35.8637      2.00000
     18     -35.8637      2.00000
     19     -35.8369      2.00000
     20     -35.7704      2.00000
     21     -35.7219      2.00000
     22     -35.6977      2.00000
     23     -35.6950      2.00000
     24     -35.6950      2.00000
     25     -35.5600      2.00000
     26     -35.5567      2.00000
     27     -35.5567      2.00000
     28     -34.9429      2.00000
     29     -34.9332      2.00000
     30     -34.9332      2.00000
     31     -18.6855      2.00000
     32     -18.6136      2.00000
     33     -18.5906      2.00000
     34     -18.5525      2.00000
     35     -18.4938      2.00000
     36     -18.4723      2.00000
     37     -18.4227      2.00000
     38     -18.3410      2.00000
     39     -18.3012      2.00000
     40     -18.2467      2.00000
     41     -18.1629      2.00000
     42     -18.1520      2.00000
     43     -18.1309      2.00000
     44     -18.1032      2.00000
     45     -18.0912      2.00000
     46     -18.0731      2.00000
     47     -18.0013      2.00000
     48     -17.9364      2.00000
     49     -17.7704      2.00000
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    426       3.0462      2.00000
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    429       6.3123      0.00000
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    512       9.7336      0.00000
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    516       9.7871      0.00000
    517       9.8056      0.00000
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    522       9.9385      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
 12.391 -15.094   0.022  -0.067  -0.044  -0.028   0.084   0.055
-15.094  18.406  -0.029   0.085   0.056   0.036  -0.108  -0.070
  0.022  -0.029  -8.587   0.026   0.020  10.336  -0.034  -0.027
 -0.067   0.085   0.026  -8.664  -0.053  -0.034  10.440   0.071
 -0.044   0.056   0.020  -0.053  -8.619  -0.027   0.071  10.379
 -0.028   0.036  10.336  -0.034  -0.027 -12.293   0.046   0.036
  0.084  -0.108  -0.034  10.440   0.071   0.046 -12.433  -0.096
  0.055  -0.070  -0.027   0.071  10.379   0.036  -0.096 -12.351
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.084   0.255   0.167  -0.036   0.112   0.073
  0.522   0.138  -0.079   0.237   0.156  -0.020   0.061   0.040
 -0.084  -0.079   2.210  -0.037  -0.044   0.262  -0.036  -0.031
  0.255   0.237  -0.037   2.379   0.113  -0.036   0.378   0.080
  0.167   0.156  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.036  -0.020   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.112   0.061  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.26: 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  3115.06644  3115.06644  3115.06644
  Ewald  -16559.45022-16559.44370-15420.64362    -0.00542    -0.00499    -0.00517
  Hartree  5712.36687  5712.37143  6330.61914    -0.00344    -0.00233    -0.00203
  E(xc)   -4016.77343 -4016.77356 -4012.68770    -0.00013    -0.00001    -0.00000
  Local   -2267.01331 -2267.02736 -3981.81333     0.00607     0.00703     0.00710
  n-local -2153.24817 -2153.24782 -2165.72745     0.00084    -0.00005    -0.00009
  augment  1155.42077  1155.42295  1157.95975     0.00143     0.00003     0.00001
  Kinetic 14970.52839 14970.52734 14933.79093    -0.00039     0.00038     0.00030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.10267   -43.10428   -43.43584    -0.00104     0.00005     0.00011
  in kB     -42.14894   -42.15052   -42.47474    -0.00102     0.00005     0.00010
  external pressure =      -42.26 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
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   -.962E+01 -.413E+02 0.642E+01   0.107E+02 0.407E+02 -.653E+01   -.110E+01 0.641E+00 0.116E+00   -.184E-03 0.140E-03 -.210E-03
   -.401E+02 -.125E+02 -.114E+02   0.399E+02 0.112E+02 0.113E+02   0.133E+00 0.131E+01 0.129E+00   0.169E-03 0.342E-03 -.144E-03
   -.466E+02 0.174E+02 -.812E+01   0.472E+02 -.196E+02 0.881E+01   -.550E+00 0.220E+01 -.687E+00   0.261E-03 0.417E-03 0.170E-03
   -.381E+02 -.125E+02 0.236E+02   0.379E+02 0.110E+02 -.237E+02   0.210E+00 0.151E+01 0.103E+00   0.138E-03 0.263E-03 -.224E-03
   0.460E+02 0.926E+01 -.252E+02   -.459E+02 -.800E+01 0.253E+02   -.142E+00 -.127E+01 -.801E-01   0.888E-04 -.259E-03 -.428E-03
   0.498E+02 0.126E+02 0.200E+02   -.492E+02 -.120E+02 -.194E+02   -.605E+00 -.592E+00 -.593E+00   0.221E-03 0.320E-05 0.715E-03
   0.406E+02 0.123E+02 0.642E+01   -.406E+02 -.111E+02 -.653E+01   -.710E-02 -.127E+01 0.116E+00   -.301E-04 -.228E-03 -.210E-03
   0.308E+02 -.285E+02 -.114E+02   -.296E+02 0.290E+02 0.113E+02   -.120E+01 -.538E+00 0.129E+00   -.379E-03 -.260E-04 -.143E-03
   0.820E+01 -.491E+02 -.812E+01   -.658E+01 0.507E+02 0.881E+01   -.163E+01 -.158E+01 -.687E+00   -.493E-03 0.174E-04 0.170E-03
   0.299E+02 -.268E+02 0.236E+02   -.285E+02 0.273E+02 -.237E+02   -.141E+01 -.572E+00 0.103E+00   -.297E-03 -.137E-04 -.223E-03
   -.310E+02 0.352E+02 -.252E+02   0.299E+02 -.357E+02 0.253E+02   0.117E+01 0.510E+00 -.800E-01   0.180E-03 0.205E-03 -.428E-03
   -.358E+02 0.368E+02 0.200E+02   0.349E+02 -.366E+02 -.194E+02   0.815E+00 -.228E+00 -.593E+00   -.114E-03 0.189E-03 0.713E-03
   -.310E+02 0.290E+02 0.642E+01   0.299E+02 -.296E+02 -.653E+01   0.110E+01 0.629E+00 0.116E+00   0.212E-03 0.875E-04 -.210E-03
   0.218E-04 0.119E-03 -.956E+02   -.287E-04 -.133E-03 0.103E+03   0.668E-05 0.148E-04 -.787E+01   0.258E-06 0.125E-06 -.101E-03
   -.110E-03 0.188E-03 -.759E+02   0.119E-03 -.211E-03 0.838E+02   -.753E-05 0.259E-04 -.787E+01   0.183E-06 0.114E-07 0.277E-06
   0.767E-05 -.113E-03 -.783E+02   -.101E-04 0.118E-03 0.862E+02   0.449E-05 -.463E-05 -.787E+01   0.278E-06 0.369E-07 -.843E-04
   -.296E-03 -.193E-03 -.687E+02   0.334E-03 0.202E-03 0.766E+02   -.414E-04 -.755E-05 -.790E+01   0.147E-06 -.360E-07 -.842E-04
 -----------------------------------------------------------------------------------------------
   -.597E-03 0.265E-03 -.996E+02   -.146E-12 0.158E-12 0.384E-12   0.547E-03 -.292E-03 0.996E+02   -.816E-05 -.998E-05 0.507E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82906      0.67640      0.42960         0.001814     -0.005031     -0.000898
      2.65531      0.65726      7.33498        -0.003861     -0.010325     -0.000681
      2.78604      0.65571     14.28402        -0.004049     -0.001733      0.007323
      1.83256      7.53880      6.39773        -0.010959      0.001457      0.004656
      1.88312      7.63129     13.25671         0.000845     -0.003442     -0.005157
      1.87647      7.54592     20.21261        -0.009333      0.001245      0.002353
      7.55186      2.11183      0.42961         0.003459      0.004090     -0.000890
      7.65532      1.97092      7.33499         0.010882      0.001815     -0.000680
      7.59128      2.08492     14.28402         0.003557     -0.002636      0.007326
     -2.66900      6.09005      6.39773         0.004203     -0.010206      0.004656
     -2.77439      6.08760     13.25671         0.002571      0.002453     -0.005156
     -2.69713      6.12453     20.21260         0.003588     -0.008724      0.002357
      3.94732      5.48419      0.42961        -0.005258      0.000940     -0.000894
      4.01763      5.64424      7.33500        -0.007021      0.008529     -0.000683
      3.95092      5.53178     14.28402         0.000503      0.004396      0.007319
      0.83644      2.91597      6.39773         0.006738      0.008744      0.004657
      0.89127      2.82591     13.25670        -0.003415      0.000996     -0.005156
      0.82065      2.87437     20.21260         0.005768      0.007461      0.002355
      1.93984      7.60590      3.89344        -0.004383      0.002743      0.001007
      1.70216      7.51525     10.74512        -0.007522     -0.001408     -0.002627
      1.93991      7.59613     17.71082        -0.003899      0.004147     -0.001369
      2.90507      0.73414      2.92913         0.010928      0.001622      0.001591
      2.70711      0.69146      9.80028         0.003124     -0.008245      0.000638
      2.95277      0.75499     16.77789         0.014668      0.000289      0.006810
     -2.78076      6.14941      3.89343        -0.000180     -0.005172      0.001006
     -2.58339      5.98889     10.74512         0.004979     -0.005821     -0.002630
     -2.77232      6.15435     17.71081        -0.001636     -0.005433     -0.001363
      7.46384      2.14879      2.92913        -0.006874      0.008673      0.001596
      7.59975      1.99871      9.80029         0.005566      0.006844      0.000636
      7.42193      2.17969     16.77789        -0.007572      0.012572      0.006792
      0.84091      2.78950      3.89344         0.004561      0.002429      0.001001
      0.88124      3.04068     10.74512         0.002540      0.007230     -0.002634
      0.83241      2.79434     17.71081         0.005526      0.001303     -0.001367
      3.95933      5.38948      2.92913        -0.004080     -0.010280      0.001594
      4.02135      5.58222      9.80030        -0.008701      0.001398      0.000633
      3.95353      5.33773     16.77790        -0.007083     -0.012848      0.006791
     -0.84548      4.02368      1.68379        -0.000590      0.003436      0.001681
     -0.81247      3.96499      8.56279         0.001299      0.002258     -0.000590
     -0.83516      4.01489     15.52329        -0.000727      0.003769      0.002280
      5.63416      4.22664      5.14281        -0.000665     -0.002740      0.000262
      5.67457      4.16899     11.98973        -0.000916     -0.001131      0.001806
      5.62756      4.24052     18.96479        -0.000026     -0.003195      0.000419
      1.71420      5.52836      1.68379        -0.002673     -0.002238      0.001681
      1.74853      5.58628      8.56280        -0.002624      0.000008     -0.000591
      1.71667      5.54171     15.52330        -0.002894     -0.002551      0.002282
      3.07470      2.76601      5.14281         0.002704      0.000789      0.000266
      3.10443      2.82983     11.98971         0.001426     -0.000262      0.001804
      3.06598      2.75335     18.96478         0.002777      0.001577      0.000421
     -0.86872      6.99277      1.68379         0.003251     -0.001196      0.001684
     -0.93606      6.99353      8.56279         0.001302     -0.002255     -0.000592
     -0.88150      6.98824     15.52329         0.003629     -0.001232      0.002282
      5.61937      1.27976      5.14281        -0.002032      0.001951      0.000268
      5.54926      1.27360     11.98972        -0.000517      0.001359      0.001801
      5.63469      1.27855     18.96478        -0.002738      0.001616      0.000421
      5.02261      1.03015      1.63019         0.006675     -0.004562     -0.004021
      4.86307      1.04852      8.52310         0.000803      0.000315     -0.004623
      5.02620      1.01967     15.40952         0.006134     -0.005074     -0.006544
     -0.26296      7.23974      5.07385        -0.007603      0.006421      0.000579
     -0.34058      7.23271     12.13164        -0.006516      0.006331      0.002862
     -0.24550      7.23724     18.92332        -0.005834      0.003521      0.000167
      6.14872      3.83463      1.63019         0.000612      0.008060     -0.004031
      6.21257      3.68729      8.52308        -0.000698      0.000583     -0.004595
      6.15601      3.84298     15.40951         0.001332      0.007850     -0.006538
     -1.36225      4.42481      5.07384        -0.001754     -0.009786      0.000581
     -1.31734      4.36112     12.13166        -0.002222     -0.008809      0.002865
     -1.36881      4.44119     18.92333        -0.000141     -0.006820      0.000166
      3.15691      3.40763      1.63019        -0.007277     -0.003510     -0.004029
      3.25259      3.53660      8.52309        -0.000158     -0.000891     -0.004596
      3.14602      3.40977     15.40951        -0.007432     -0.002782     -0.006535
      1.62520      4.88027      5.07384         0.009354      0.003366      0.000578
      1.65792      4.95100     12.13165         0.008751      0.002469      0.002866
      1.61430      4.86640     18.92332         0.005984      0.003295      0.000169
      4.77608      8.27241      1.91599         0.000002      0.000001     -0.001864
      9.55215      0.00000     11.88495        -0.000001      0.000001     -0.015871
      4.77608      8.27240     15.89516         0.000002      0.000001      0.001679
      0.00000      0.00000      5.29330        -0.000003      0.000001     -0.002779
      9.55215      0.00000     19.18162        -0.000001     -0.000000     -0.002847
      1.19567      2.07251      1.63772        -0.004509     -0.000717     -0.000261
      1.28331      2.34769      8.62743         0.002203     -0.000664     -0.001359
      1.17930      2.03775     15.46399        -0.004704     -0.002786     -0.002531
      3.57602      6.21230      5.07420         0.006150      0.000802     -0.000967
      3.66019      6.41493     12.06784         0.008549     -0.000694      0.001470
      3.57863      6.19533     18.91599         0.004557      0.000235     -0.000494
      2.38339      8.27163      1.63772         0.002880     -0.003541     -0.000263
      2.10127      8.20994      8.62744        -0.000522      0.002234     -0.001354
      7.19776      0.00243     15.46399         0.004766     -0.002674     -0.002527
     -2.39195      8.26318      5.07420        -0.003778      0.004916     -0.000965
     -2.60951      8.23476     12.06784        -0.003678      0.007758      0.001472
      2.39752      0.00152     18.91599        -0.002480      0.003824     -0.000490
     -3.57907      6.20067      1.63772         0.001635      0.004265     -0.000260
     -3.38457      5.98719      8.62743        -0.001680     -0.001577     -0.001361
      5.95118      6.23222     15.46399        -0.000067      0.005471     -0.002533
     -1.18407      2.06933      5.07420        -0.002378     -0.005733     -0.000968
     -1.05068      1.89513     12.06784        -0.004872     -0.007059      0.001473
      8.35208      2.07555     18.91599        -0.002069     -0.004056     -0.000490
     -0.00000      5.51493      6.83221         0.000005      0.000012      0.001714
      0.00001      5.51495     13.81595        -0.000003     -0.000006     -0.000012
      0.00000      5.51494     20.65669        -0.000000      0.000006      0.000673
      4.77607      2.75746      6.80581         0.000001      0.000000     -0.002812
      4.77607      2.75747     13.71832         0.000001      0.000001     -0.000796
      4.77607      2.75746     20.62891         0.000006      0.000004     -0.002498
      4.77608      2.75747      3.37035         0.000001     -0.000006     -0.000496
      4.77609      2.75748     10.34780         0.000001     -0.000001      0.003461
      4.77608      2.75748     17.18658        -0.000010     -0.000017      0.002414
     -0.00000      5.51494      3.35075        -0.000004     -0.000002     -0.000665
     -0.00000      5.51494     10.40429        -0.000005     -0.000008      0.001682
     -0.00000      5.51494     17.19863        -0.000004     -0.000004     -0.000064
      3.66843      0.25178      1.66301         0.004869     -0.000091     -0.000944
      3.51657      0.23980      8.56298         0.000953     -0.001869     -0.001649
      3.66862      0.25072     15.49267         0.004816     -0.000504      0.002251
      1.08882      8.02214      5.12206        -0.005156      0.001254      0.001815
      1.00043      8.01662     12.04618        -0.003721      0.000886     -0.002215
      1.10646      8.02197     18.94821        -0.004554      0.000688     -0.000277
      7.49990      3.05106      1.66301        -0.002349      0.004272     -0.000941
      7.58619      2.92554      8.56298         0.001138      0.001765     -0.001654
      7.50072      3.05175     15.49267        -0.001956      0.004430      0.002250
     -2.71571      5.20428      5.12206         0.001494     -0.005093      0.001822
     -2.66673      5.13050     12.04618         0.001093     -0.003669     -0.002217
     -2.72439      5.21966     18.94821         0.001676     -0.004293     -0.000282
      3.15991      4.96957      1.66301        -0.002522     -0.004177     -0.000947
      3.22547      5.10706      8.56299        -0.002084      0.000108     -0.001655
      3.15890      4.96994     15.49267        -0.002845     -0.003918      0.002252
      1.62689      3.31840      5.12206         0.003662      0.003832      0.001817
      1.66630      3.39771     12.04617         0.002628      0.002772     -0.002217
      1.61792      3.30319     18.94821         0.002879      0.003604     -0.000283
      4.77608      8.27241      6.26905         0.000000      0.000001      0.002015
      4.77608      8.27241     20.15930         0.000001      0.000003      0.002516
      4.77608      8.27241      2.89402         0.000003      0.000001      0.001732
      4.77608      8.27240     16.87261        -0.000003      0.000002      0.004479
 -----------------------------------------------------------------------------------
    total drift:                               -0.000058     -0.000036     -0.005157


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -917.82078980 eV

  energy  without entropy=     -917.82078980  energy(sigma->0) =     -917.82078980
 
 d Force = 0.9428144E-04[ 0.804E-04, 0.108E-03]  d Energy = 0.9489995E-04-0.619E-06
 d Force = 0.9978406E-01[ 0.997E-01, 0.999E-01]  d Ewald  = 0.9978407E-01-0.424E-08


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -43.10267     -0.00104      0.00011
     -0.00104    -43.10428      0.00005
      0.00011      0.00005    -43.43584
  FORCES: max atom, RMS     0.016174    0.006913
  FORCE total and by dimension    0.078512    0.015871
  Stress total and by dimension   74.849792   43.435840
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.119E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9502
 eigenvalue spectrum of G is  1.5752  1.0577  0.2175


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


    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   :      60749.39 KBytes
  max/ min on nodes  :       5674.67       4739.06

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.61: real time    7.65


----------------------------------------- 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) :-0.7706710E-04  (-0.1479626E-01)
 number of electron     855.9999966 magnetization 
 augmentation part      122.1254084 magnetization 

 Broyden mixing:
  rms(total) = 0.68092E-02    rms(broyden)= 0.67667E-02
  rms(prec ) = 0.69719E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48539.75613058
  -Hartree energ DENC   =    -17754.76183957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25887843
  PAW double counting   =    101298.86531210  -101292.20357081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.75577616
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82086729 eV

  energy without entropy =     -917.82086729  energy(sigma->0) =     -917.82086729


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    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) :-0.3371503E-03  (-0.3780936E-03)
 number of electron     855.9999966 magnetization 
 augmentation part      122.1254631 magnetization 

 Broyden mixing:
  rms(total) = 0.31658E-02    rms(broyden)= 0.31532E-02
  rms(prec ) = 0.33580E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8835
  0.8835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48539.75613058
  -Hartree energ DENC   =    -17754.73995923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25800249
  PAW double counting   =    101298.26548881  -101291.60361390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.77725132
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82120444 eV

  energy without entropy =     -917.82120444  energy(sigma->0) =     -917.82120444


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.33: 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  :  5256
 total energy-change (2. order) : 0.3107046E-04  (-0.1241622E-04)
 number of electron     855.9999966 magnetization 
 augmentation part      122.1255461 magnetization 

 Broyden mixing:
  rms(total) = 0.21157E-02    rms(broyden)= 0.21142E-02
  rms(prec ) = 0.22584E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6256
  1.0492  2.2020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48539.75613058
  -Hartree energ DENC   =    -17754.73063954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25762996
  PAW double counting   =    101297.94156066  -101291.28021153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.78564162
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82117337 eV

  energy without entropy =     -917.82117337  energy(sigma->0) =     -917.82117337


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




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


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

 eigenvalue-minimisations  :  4317
 total energy-change (2. order) : 0.7072551E-05  (-0.1058740E-04)
 number of electron     855.9999966 magnetization 
 augmentation part      122.1256826 magnetization 

 Broyden mixing:
  rms(total) = 0.89754E-03    rms(broyden)= 0.89654E-03
  rms(prec ) = 0.95480E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2598
  2.0772  0.9477  0.7544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48539.75613058
  -Hartree energ DENC   =    -17754.72535324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25725712
  PAW double counting   =    101297.39060231  -101290.73084805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.78895314
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82116630 eV

  energy without entropy =     -917.82116630  energy(sigma->0) =     -917.82116630


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




----------------------------------------- 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    0.83: 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    1.37: real time    1.38

 eigenvalue-minimisations  :  4650
 total energy-change (2. order) : 0.2986504E-05  (-0.6132632E-06)
 number of electron     855.9999966 magnetization 
 augmentation part      122.1256953 magnetization 

 Broyden mixing:
  rms(total) = 0.49111E-03    rms(broyden)= 0.49105E-03
  rms(prec ) = 0.52106E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3708
  2.0209  1.2464  1.2464  0.9696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48539.75613058
  -Hartree energ DENC   =    -17754.72686554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25729039
  PAW double counting   =    101297.43386383  -101290.77408834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.78749237
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82116331 eV

  energy without entropy =     -917.82116331  energy(sigma->0) =     -917.82116331


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




----------------------------------------- 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    0.78: real time    0.78
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  4409
 total energy-change (2. order) :-0.7083872E-07  (-0.8018257E-06)
 number of electron     855.9999966 magnetization 
 augmentation part      122.1256953 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48539.75613058
  -Hartree energ DENC   =    -17754.73033802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25742932
  PAW double counting   =    101297.46268875  -101290.80300837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.78406376
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82116338 eV

  energy without entropy =     -917.82116338  energy(sigma->0) =     -917.82116338


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




 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 -71.6053       2 -71.9216       3 -71.2655       4 -71.7907       5 -71.2714
       6 -71.4646       7 -71.6053       8 -71.9216       9 -71.2655      10 -71.7907
      11 -71.2714      12 -71.4646      13 -71.6053      14 -71.9216      15 -71.2655
      16 -71.7907      17 -71.2714      18 -71.4646      19 -71.7769      20 -71.4351
      21 -71.4245      22 -71.6500      23 -71.7792      24 -71.3094      25 -71.7769
      26 -71.4351      27 -71.4245      28 -71.6500      29 -71.7792      30 -71.3094
      31 -71.7769      32 -71.4351      33 -71.4245      34 -71.6500      35 -71.7792
      36 -71.3095      37 -71.8623      38 -72.1055      39 -71.5630      40 -72.0219
      41 -71.5537      42 -71.6675      43 -71.8623      44 -72.1054      45 -71.5630
      46 -72.0219      47 -71.5537      48 -71.6675      49 -71.8623      50 -72.1055
      51 -71.5630      52 -72.0219      53 -71.5537      54 -71.6675      55 -71.8376
      56 -72.2238      57 -71.5141      58 -71.9955      59 -71.4131      60 -71.6654
      61 -71.8376      62 -72.2238      63 -71.5141      64 -71.9955      65 -71.4131
      66 -71.6654      67 -71.8376      68 -72.2238      69 -71.5141      70 -71.9955
      71 -71.4131      72 -71.6654      73 -71.3264      74 -68.5412      75 -70.8871
      76 -71.6093      77 -71.1786      78 -44.7402      79 -45.2800      80 -44.4384
      81 -44.8654      82 -43.7904      83 -44.5718      84 -44.7402      85 -45.2801
      86 -44.4384      87 -44.8653      88 -43.7904      89 -44.5718      90 -44.7402
      91 -45.2801      92 -44.4384      93 -44.8654      94 -43.7904      95 -44.5718
      96 -45.2886      97 -44.5996      98 -44.9491      99 -45.1880     100 -44.6495
     101 -44.8497     102 -45.1231     103 -45.0012     104 -44.8360     105 -45.0239
     106 -44.9229     107 -44.7130     108 -86.6845     109 -86.9449     110 -86.3609
     111 -86.8375     112 -86.3582     113 -86.5011     114 -86.6845     115 -86.9450
     116 -86.3609     117 -86.8375     118 -86.3582     119 -86.5011     120 -86.6845
     121 -86.9450     122 -86.3609     123 -86.8375     124 -86.3582     125 -86.5011
     126 -36.4562     127 -35.9219     128 -36.0559     129 -35.5725
 
 
 
 E-fermi :   3.5592     XC(G=0):  -9.9383     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4119      2.00000
      2     -36.4107      2.00000
      3     -36.4107      2.00000
      4     -36.3973      2.00000
      5     -36.3177      2.00000
      6     -36.2335      2.00000
      7     -36.1480      2.00000
      8     -36.1250      2.00000
      9     -36.0610      2.00000
     10     -36.0347      2.00000
     11     -35.9964      2.00000
     12     -35.9934      2.00000
     13     -35.9934      2.00000
     14     -35.9741      2.00000
     15     -35.9401      2.00000
     16     -35.8670      2.00000
     17     -35.8643      2.00000
     18     -35.8643      2.00000
     19     -35.8366      2.00000
     20     -35.7709      2.00000
     21     -35.7227      2.00000
     22     -35.6983      2.00000
     23     -35.6957      2.00000
     24     -35.6957      2.00000
     25     -35.5616      2.00000
     26     -35.5584      2.00000
     27     -35.5584      2.00000
     28     -34.9439      2.00000
     29     -34.9341      2.00000
     30     -34.9341      2.00000
     31     -18.6265      2.00000
     32     -18.6265      2.00000
     33     -18.6252      2.00000
     34     -18.5488      2.00000
     35     -18.4970      2.00000
     36     -18.4970      2.00000
     37     -18.3927      2.00000
     38     -18.3325      2.00000
     39     -18.3324      2.00000
     40     -18.2197      2.00000
     41     -18.1577      2.00000
     42     -18.1571      2.00000
     43     -18.1571      2.00000
     44     -18.0902      2.00000
     45     -18.0902      2.00000
     46     -18.0450      2.00000
     47     -17.9714      2.00000
     48     -17.9714      2.00000
     49     -17.8025      2.00000
     50     -17.7096      2.00000
     51     -17.6999      2.00000
     52     -17.6998      2.00000
     53     -17.6278      2.00000
     54     -17.5750      2.00000
     55     -17.5405      2.00000
     56     -17.5405      2.00000
     57     -17.4892      2.00000
     58     -17.4834      2.00000
     59     -17.4834      2.00000
     60     -17.4480      2.00000
     61     -17.4398      2.00000
     62     -17.4398      2.00000
     63     -17.4170      2.00000
     64     -17.3741      2.00000
     65     -17.3692      2.00000
     66     -17.3692      2.00000
     67     -17.3425      2.00000
     68     -17.2982      2.00000
     69     -17.2982      2.00000
     70     -17.2766      2.00000
     71     -17.2766      2.00000
     72     -17.2684      2.00000
     73     -17.2461      2.00000
     74     -17.2461      2.00000
     75     -17.2132      2.00000
     76     -17.2046      2.00000
     77     -17.2046      2.00000
     78     -17.1885      2.00000
     79     -17.1587      2.00000
     80     -17.1587      2.00000
     81     -17.1310      2.00000
     82     -17.1213      2.00000
     83     -17.1213      2.00000
     84     -17.1074      2.00000
     85     -17.0991      2.00000
     86     -17.0991      2.00000
     87     -17.0686      2.00000
     88     -17.0638      2.00000
     89     -17.0638      2.00000
     90     -17.0459      2.00000
     91     -17.0459      2.00000
     92     -17.0407      2.00000
     93     -17.0198      2.00000
     94     -17.0137      2.00000
     95     -17.0137      2.00000
     96     -16.9950      2.00000
     97     -16.9687      2.00000
     98     -16.9687      2.00000
     99     -16.9593      2.00000
    100     -16.9469      2.00000
    101     -16.9469      2.00000
    102     -16.9271      2.00000
    103     -16.9271      2.00000
    104     -16.8999      2.00000
    105     -16.8999      2.00000
    106     -16.8994      2.00000
    107     -16.8641      2.00000
    108     -16.8546      2.00000
    109     -16.8546      2.00000
    110     -16.8233      2.00000
    111     -16.8146      2.00000
    112     -16.8146      2.00000
    113     -16.8047      2.00000
    114     -16.7895      2.00000
    115     -16.7895      2.00000
    116     -16.7636      2.00000
    117     -16.7463      2.00000
    118     -16.7463      2.00000
    119     -16.7096      2.00000
    120     -16.6786      2.00000
    121     -16.6786      2.00000
    122     -16.6665      2.00000
    123     -16.6665      2.00000
    124     -16.6031      2.00000
    125     -16.5976      2.00000
    126     -16.5976      2.00000
    127     -16.5496      2.00000
    128     -16.4752      2.00000
    129     -16.4752      2.00000
    130     -16.2972      2.00000
    131     -16.1995      2.00000
    132     -16.1995      2.00000
    133     -16.1805      2.00000
    134     -16.1492      2.00000
    135     -16.1492      2.00000
    136     -16.1051      2.00000
    137     -15.9513      2.00000
    138     -15.9513      2.00000
    139     -15.8077      2.00000
    140     -15.7610      2.00000
    141     -15.7610      2.00000
    142     -15.6889      2.00000
    143     -15.6889      2.00000
    144     -15.6395      2.00000
    145     -15.5942      2.00000
    146     -15.5842      2.00000
    147     -15.5842      2.00000
    148     -15.5185      2.00000
    149     -15.5185      2.00000
    150     -15.4758      2.00000
    151     -15.4706      2.00000
    152     -15.4427      2.00000
    153     -15.4427      2.00000
    154     -15.4303      2.00000
    155     -15.4216      2.00000
    156     -15.4216      2.00000
    157     -15.4038      2.00000
    158     -15.3761      2.00000
    159     -15.3760      2.00000
    160     -15.3207      2.00000
    161     -15.3207      2.00000
    162     -15.3119      2.00000
    163     -15.2957      2.00000
    164     -15.2668      2.00000
    165     -15.2668      2.00000
    166     -15.2493      2.00000
    167     -15.2271      2.00000
    168     -15.2271      2.00000
    169     -15.1761      2.00000
    170     -15.1761      2.00000
    171     -15.1581      2.00000
    172     -15.1358      2.00000
    173     -15.1358      2.00000
    174     -15.1273      2.00000
    175     -15.1240      2.00000
    176     -15.0869      2.00000
    177     -15.0869      2.00000
    178     -15.0816      2.00000
    179     -15.0440      2.00000
    180     -15.0440      2.00000
    181     -15.0100      2.00000
    182     -14.9877      2.00000
    183     -14.9567      2.00000
    184     -14.9567      2.00000
    185     -14.9443      2.00000
    186     -14.9406      2.00000
    187     -14.9406      2.00000
    188     -14.8913      2.00000
    189     -14.8850      2.00000
    190     -14.8850      2.00000
    191     -14.8516      2.00000
    192     -14.8239      2.00000
    193     -14.8239      2.00000
    194     -14.8178      2.00000
    195     -14.7401      2.00000
    196     -14.4753      2.00000
    197     -10.5841      2.00000
    198      -5.5764      2.00000
    199      -5.3466      2.00000
    200      -5.2837      2.00000
    201      -5.2837      2.00000
    202      -5.1953      2.00000
    203      -5.1622      2.00000
    204      -5.1622      2.00000
    205      -5.0317      2.00000
    206      -5.0175      2.00000
    207      -5.0175      2.00000
    208      -4.9034      2.00000
    209      -4.8422      2.00000
    210      -4.8422      2.00000
    211      -4.7289      2.00000
    212      -4.7191      2.00000
    213      -4.7191      2.00000
    214      -4.6614      2.00000
    215      -4.6614      2.00000
    216      -3.3698      2.00000
    217      -3.3643      2.00000
    218      -3.3643      2.00000
    219      -3.2876      2.00000
    220      -3.2876      2.00000
    221      -3.2865      2.00000
    222      -3.2362      2.00000
    223      -3.1545      2.00000
    224      -3.1469      2.00000
    225      -3.1469      2.00000
    226      -3.1046      2.00000
    227      -3.0169      2.00000
    228      -3.0135      2.00000
    229      -3.0135      2.00000
    230      -2.9632      2.00000
    231      -2.9632      2.00000
    232      -2.9530      2.00000
    233      -2.9177      2.00000
    234      -2.9177      2.00000
    235      -2.9130      2.00000
    236      -2.8604      2.00000
    237      -2.8540      2.00000
    238      -2.8540      2.00000
    239      -2.8378      2.00000
    240      -2.8264      2.00000
    241      -2.8264      2.00000
    242      -2.7944      2.00000
    243      -2.7944      2.00000
    244      -2.7636      2.00000
    245      -2.7284      2.00000
    246      -2.7284      2.00000
    247      -2.7270      2.00000
    248      -2.6869      2.00000
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    250      -2.6654      2.00000
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    256      -2.5246      2.00000
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    260      -2.4494      2.00000
    261      -2.4494      2.00000
    262      -2.4465      2.00000
    263      -2.3826      2.00000
    264      -2.3204      2.00000
    265      -2.3189      2.00000
    266      -2.3189      2.00000
    267      -2.2891      2.00000
    268      -2.2766      2.00000
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    270      -2.2381      2.00000
    271      -2.2381      2.00000
    272      -2.1657      2.00000
    273      -1.7186      2.00000
    274      -1.4385      2.00000
    275      -1.3010      2.00000
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    290      -0.7928      2.00000
    291      -0.7793      2.00000
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    294      -0.7251      2.00000
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    296      -0.6886      2.00000
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    299      -0.6209      2.00000
    300      -0.6209      2.00000
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    302      -0.5793      2.00000
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    304      -0.5360      2.00000
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    306      -0.5066      2.00000
    307      -0.5066      2.00000
    308      -0.5032      2.00000
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    310      -0.4556      2.00000
    311      -0.4115      2.00000
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    313      -0.3962      2.00000
    314      -0.3825      2.00000
    315      -0.3825      2.00000
    316      -0.3558      2.00000
    317      -0.3558      2.00000
    318      -0.2982      2.00000
    319      -0.2982      2.00000
    320      -0.2492      2.00000
    321      -0.2492      2.00000
    322      -0.2462      2.00000
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    326      -0.1771      2.00000
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    335      -0.0152      2.00000
    336      -0.0152      2.00000
    337       0.0266      2.00000
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    339       0.0437      2.00000
    340       0.0551      2.00000
    341       0.0551      2.00000
    342       0.0888      2.00000
    343       0.1392      2.00000
    344       0.1392      2.00000
    345       0.1602      2.00000
    346       0.1755      2.00000
    347       0.1824      2.00000
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    349       0.2041      2.00000
    350       0.2586      2.00000
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    354       0.3056      2.00000
    355       0.3798      2.00000
    356       0.4081      2.00000
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    358       0.4692      2.00000
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    360       0.5221      2.00000
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    368       0.7869      2.00000
    369       0.8843      2.00000
    370       0.8843      2.00000
    371       0.9161      2.00000
    372       0.9637      2.00000
    373       0.9637      2.00000
    374       0.9841      2.00000
    375       0.9966      2.00000
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    459       8.8712      0.00000
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    472       9.1117      0.00000
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    520       9.8640      0.00000
    521       9.8864      0.00000
    522       9.9108      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.4111      2.00000
      3     -36.4108      2.00000
      4     -36.3973      2.00000
      5     -36.3177      2.00000
      6     -36.2335      2.00000
      7     -36.1480      2.00000
      8     -36.1250      2.00000
      9     -36.0610      2.00000
     10     -36.0347      2.00000
     11     -35.9964      2.00000
     12     -35.9934      2.00000
     13     -35.9934      2.00000
     14     -35.9741      2.00000
     15     -35.9401      2.00000
     16     -35.8671      2.00000
     17     -35.8643      2.00000
     18     -35.8643      2.00000
     19     -35.8366      2.00000
     20     -35.7709      2.00000
     21     -35.7227      2.00000
     22     -35.6984      2.00000
     23     -35.6957      2.00000
     24     -35.6956      2.00000
     25     -35.5616      2.00000
     26     -35.5583      2.00000
     27     -35.5583      2.00000
     28     -34.9439      2.00000
     29     -34.9341      2.00000
     30     -34.9341      2.00000
     31     -18.6845      2.00000
     32     -18.6126      2.00000
     33     -18.5895      2.00000
     34     -18.5515      2.00000
     35     -18.4927      2.00000
     36     -18.4712      2.00000
     37     -18.4219      2.00000
     38     -18.3403      2.00000
     39     -18.3006      2.00000
     40     -18.2462      2.00000
     41     -18.1625      2.00000
     42     -18.1520      2.00000
     43     -18.1307      2.00000
     44     -18.1032      2.00000
     45     -18.0913      2.00000
     46     -18.0732      2.00000
     47     -18.0016      2.00000
     48     -17.9366      2.00000
     49     -17.7697      2.00000
     50     -17.7535      2.00000
     51     -17.6938      2.00000
     52     -17.6372      2.00000
     53     -17.6195      2.00000
     54     -17.5518      2.00000
     55     -17.5342      2.00000
     56     -17.5252      2.00000
     57     -17.5195      2.00000
     58     -17.4969      2.00000
     59     -17.4688      2.00000
     60     -17.4554      2.00000
     61     -17.4409      2.00000
     62     -17.4369      2.00000
     63     -17.4182      2.00000
     64     -17.3956      2.00000
     65     -17.3571      2.00000
     66     -17.3340      2.00000
     67     -17.3271      2.00000
     68     -17.3110      2.00000
     69     -17.3002      2.00000
     70     -17.2879      2.00000
     71     -17.2706      2.00000
     72     -17.2598      2.00000
     73     -17.2519      2.00000
     74     -17.2446      2.00000
     75     -17.2364      2.00000
     76     -17.2221      2.00000
     77     -17.1947      2.00000
     78     -17.1791      2.00000
     79     -17.1628      2.00000
     80     -17.1484      2.00000
     81     -17.1437      2.00000
     82     -17.1418      2.00000
     83     -17.1330      2.00000
     84     -17.0988      2.00000
     85     -17.0948      2.00000
     86     -17.0921      2.00000
     87     -17.0843      2.00000
     88     -17.0837      2.00000
     89     -17.0624      2.00000
     90     -17.0533      2.00000
     91     -17.0456      2.00000
     92     -17.0325      2.00000
     93     -17.0181      2.00000
     94     -17.0123      2.00000
     95     -17.0011      2.00000
     96     -16.9961      2.00000
     97     -16.9815      2.00000
     98     -16.9703      2.00000
     99     -16.9651      2.00000
    100     -16.9454      2.00000
    101     -16.9397      2.00000
    102     -16.9281      2.00000
    103     -16.9196      2.00000
    104     -16.9131      2.00000
    105     -16.8974      2.00000
    106     -16.8817      2.00000
    107     -16.8721      2.00000
    108     -16.8615      2.00000
    109     -16.8592      2.00000
    110     -16.8401      2.00000
    111     -16.8288      2.00000
    112     -16.8053      2.00000
    113     -16.8030      2.00000
    114     -16.7941      2.00000
    115     -16.7809      2.00000
    116     -16.7670      2.00000
    117     -16.7519      2.00000
    118     -16.7430      2.00000
    119     -16.7111      2.00000
    120     -16.6950      2.00000
    121     -16.6824      2.00000
    122     -16.6717      2.00000
    123     -16.6294      2.00000
    124     -16.6256      2.00000
    125     -16.5965      2.00000
    126     -16.5734      2.00000
    127     -16.5435      2.00000
    128     -16.4954      2.00000
    129     -16.4705      2.00000
    130     -16.3023      2.00000
    131     -16.2036      2.00000
    132     -16.2000      2.00000
    133     -16.1919      2.00000
    134     -16.1653      2.00000
    135     -16.1474      2.00000
    136     -16.0889      2.00000
    137     -15.9522      2.00000
    138     -15.9144      2.00000
    139     -15.7970      2.00000
    140     -15.7756      2.00000
    141     -15.7273      2.00000
    142     -15.6940      2.00000
    143     -15.6493      2.00000
    144     -15.6365      2.00000
    145     -15.6308      2.00000
    146     -15.6059      2.00000
    147     -15.5742      2.00000
    148     -15.5468      2.00000
    149     -15.5102      2.00000
    150     -15.4975      2.00000
    151     -15.4889      2.00000
    152     -15.4576      2.00000
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    154     -15.4330      2.00000
    155     -15.4245      2.00000
    156     -15.3887      2.00000
    157     -15.3827      2.00000
    158     -15.3803      2.00000
    159     -15.3677      2.00000
    160     -15.3326      2.00000
    161     -15.3213      2.00000
    162     -15.3082      2.00000
    163     -15.2946      2.00000
    164     -15.2798      2.00000
    165     -15.2657      2.00000
    166     -15.2511      2.00000
    167     -15.2302      2.00000
    168     -15.1960      2.00000
    169     -15.1907      2.00000
    170     -15.1818      2.00000
    171     -15.1600      2.00000
    172     -15.1486      2.00000
    173     -15.1333      2.00000
    174     -15.1228      2.00000
    175     -15.1178      2.00000
    176     -15.0991      2.00000
    177     -15.0950      2.00000
    178     -15.0683      2.00000
    179     -15.0491      2.00000
    180     -15.0392      2.00000
    181     -15.0219      2.00000
    182     -14.9884      2.00000
    183     -14.9729      2.00000
    184     -14.9644      2.00000
    185     -14.9531      2.00000
    186     -14.9196      2.00000
    187     -14.9165      2.00000
    188     -14.8921      2.00000
    189     -14.8872      2.00000
    190     -14.8756      2.00000
    191     -14.8469      2.00000
    192     -14.8315      2.00000
    193     -14.8138      2.00000
    194     -14.8118      2.00000
    195     -14.7306      2.00000
    196     -14.4717      2.00000
    197     -10.5822      2.00000
    198      -5.4569      2.00000
    199      -5.3825      2.00000
    200      -5.2959      2.00000
    201      -5.2851      2.00000
    202      -5.1959      2.00000
    203      -5.1731      2.00000
    204      -5.1392      2.00000
    205      -5.0450      2.00000
    206      -5.0269      2.00000
    207      -4.9787      2.00000
    208      -4.8853      2.00000
    209      -4.8718      2.00000
    210      -4.8542      2.00000
    211      -4.7689      2.00000
    212      -4.7388      2.00000
    213      -4.7220      2.00000
    214      -4.6759      2.00000
    215      -4.6095      2.00000
    216      -3.5879      2.00000
    217      -3.5442      2.00000
    218      -3.3803      2.00000
    219      -3.3255      2.00000
    220      -3.2814      2.00000
    221      -3.2349      2.00000
    222      -3.2194      2.00000
    223      -3.2036      2.00000
    224      -3.1601      2.00000
    225      -3.1487      2.00000
    226      -3.1025      2.00000
    227      -3.0712      2.00000
    228      -3.0634      2.00000
    229      -3.0551      2.00000
    230      -3.0279      2.00000
    231      -3.0063      2.00000
    232      -2.9804      2.00000
    233      -2.9582      2.00000
    234      -2.9110      2.00000
    235      -2.8967      2.00000
    236      -2.8841      2.00000
    237      -2.8785      2.00000
    238      -2.8627      2.00000
    239      -2.8341      2.00000
    240      -2.8162      2.00000
    241      -2.8075      2.00000
    242      -2.7913      2.00000
    243      -2.7647      2.00000
    244      -2.7416      2.00000
    245      -2.7244      2.00000
    246      -2.7204      2.00000
    247      -2.7000      2.00000
    248      -2.6874      2.00000
    249      -2.6718      2.00000
    250      -2.6491      2.00000
    251      -2.6259      2.00000
    252      -2.5928      2.00000
    253      -2.5732      2.00000
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    255      -2.5500      2.00000
    256      -2.5144      2.00000
    257      -2.4985      2.00000
    258      -2.4621      2.00000
    259      -2.4464      2.00000
    260      -2.4340      2.00000
    261      -2.4228      2.00000
    262      -2.4042      2.00000
    263      -2.3445      2.00000
    264      -2.3181      2.00000
    265      -2.2985      2.00000
    266      -2.2860      2.00000
    267      -2.2684      2.00000
    268      -2.2421      2.00000
    269      -2.2233      2.00000
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    271      -2.1291      2.00000
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    275      -1.2500      2.00000
    276      -1.1968      2.00000
    277      -1.1595      2.00000
    278      -1.1310      2.00000
    279      -1.1150      2.00000
    280      -1.0417      2.00000
    281      -0.9929      2.00000
    282      -0.9672      2.00000
    283      -0.9565      2.00000
    284      -0.9170      2.00000
    285      -0.8805      2.00000
    286      -0.8674      2.00000
    287      -0.8389      2.00000
    288      -0.8283      2.00000
    289      -0.8119      2.00000
    290      -0.7963      2.00000
    291      -0.7872      2.00000
    292      -0.7674      2.00000
    293      -0.7521      2.00000
    294      -0.7400      2.00000
    295      -0.7091      2.00000
    296      -0.6911      2.00000
    297      -0.6883      2.00000
    298      -0.6596      2.00000
    299      -0.6481      2.00000
    300      -0.6176      2.00000
    301      -0.5928      2.00000
    302      -0.5837      2.00000
    303      -0.5546      2.00000
    304      -0.5443      2.00000
    305      -0.5300      2.00000
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    307      -0.4888      2.00000
    308      -0.4808      2.00000
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    310      -0.4357      2.00000
    311      -0.4282      2.00000
    312      -0.4181      2.00000
    313      -0.4067      2.00000
    314      -0.3854      2.00000
    315      -0.3640      2.00000
    316      -0.3619      2.00000
    317      -0.3447      2.00000
    318      -0.3281      2.00000
    319      -0.3180      2.00000
    320      -0.3101      2.00000
    321      -0.2878      2.00000
    322      -0.2468      2.00000
    323      -0.2319      2.00000
    324      -0.2261      2.00000
    325      -0.2165      2.00000
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    329      -0.1682      2.00000
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    334      -0.0814      2.00000
    335      -0.0512      2.00000
    336      -0.0381      2.00000
    337      -0.0181      2.00000
    338       0.0041      2.00000
    339       0.0345      2.00000
    340       0.0393      2.00000
    341       0.0641      2.00000
    342       0.0804      2.00000
    343       0.0989      2.00000
    344       0.1305      2.00000
    345       0.1624      2.00000
    346       0.1716      2.00000
    347       0.1861      2.00000
    348       0.2076      2.00000
    349       0.2406      2.00000
    350       0.2726      2.00000
    351       0.2895      2.00000
    352       0.3072      2.00000
    353       0.3325      2.00000
    354       0.3637      2.00000
    355       0.4162      2.00000
    356       0.4351      2.00000
    357       0.4690      2.00000
    358       0.4844      2.00000
    359       0.5296      2.00000
    360       0.5729      2.00000
    361       0.5927      2.00000
    362       0.5973      2.00000
    363       0.6238      2.00000
    364       0.6662      2.00000
    365       0.6830      2.00000
    366       0.7154      2.00000
    367       0.7725      2.00000
    368       0.8143      2.00000
    369       0.8516      2.00000
    370       0.8833      2.00000
    371       0.9105      2.00000
    372       0.9384      2.00000
    373       0.9520      2.00000
    374       0.9769      2.00000
    375       1.0075      2.00000
    376       1.0119      2.00000
    377       1.0222      2.00000
    378       1.0458      2.00000
    379       1.0595      2.00000
    380       1.0832      2.00000
    381       1.0933      2.00000
    382       1.1141      2.00000
    383       1.1254      2.00000
    384       1.1536      2.00000
    385       1.1586      2.00000
    386       1.1716      2.00000
    387       1.1821      2.00000
    388       1.2085      2.00000
    389       1.2366      2.00000
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    392       1.2704      2.00000
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    394       1.3211      2.00000
    395       1.3352      2.00000
    396       1.3396      2.00000
    397       1.3528      2.00000
    398       1.3658      2.00000
    399       1.4024      2.00000
    400       1.4081      2.00000
    401       1.4152      2.00000
    402       1.4317      2.00000
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    405       1.4610      2.00000
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    411       1.5741      2.00000
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    413       1.6153      2.00000
    414       1.6389      2.00000
    415       1.6691      2.00000
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    420       1.7834      2.00000
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    426       3.0441      2.00000
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    428       3.3057      2.00000
    429       6.3133      0.00000
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    450       8.7020      0.00000
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    452       8.7477      0.00000
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    454       8.7882      0.00000
    455       8.7952      0.00000
    456       8.8131      0.00000
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    522       9.9034      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4115      2.00000
      2     -36.4111      2.00000
      3     -36.4108      2.00000
      4     -36.3973      2.00000
      5     -36.3177      2.00000
      6     -36.2335      2.00000
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    522       9.9128      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
 12.391 -15.094   0.022  -0.067  -0.044  -0.028   0.084   0.055
-15.094  18.406  -0.029   0.085   0.056   0.036  -0.108  -0.070
  0.022  -0.029  -8.587   0.026   0.020  10.336  -0.034  -0.027
 -0.067   0.085   0.026  -8.664  -0.053  -0.034  10.440   0.071
 -0.044   0.056   0.020  -0.053  -8.619  -0.027   0.071  10.379
 -0.028   0.036  10.336  -0.034  -0.027 -12.293   0.046   0.036
  0.084  -0.108  -0.034  10.440   0.071   0.046 -12.433  -0.096
  0.055  -0.070  -0.027   0.071  10.379   0.036  -0.096 -12.351
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.084   0.254   0.167  -0.036   0.112   0.073
  0.522   0.138  -0.079   0.237   0.156  -0.020   0.061   0.040
 -0.084  -0.079   2.210  -0.037  -0.044   0.262  -0.036  -0.031
  0.254   0.237  -0.037   2.379   0.113  -0.036   0.378   0.080
  0.167   0.156  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.036  -0.020   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.112   0.061  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.26: real time    1.26
    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  3115.06644  3115.06644  3115.06644
  Ewald  -16559.74113-16559.73456-15420.73770    -0.00397    -0.00622    -0.00536
  Hartree  5712.03485  5712.03909  6330.66009    -0.00305    -0.00289    -0.00209
  E(xc)   -4016.76754 -4016.76766 -4012.68202    -0.00013    -0.00001    -0.00001
  Local   -2266.41337 -2266.42711 -3981.73058     0.00432     0.00877     0.00733
  n-local -2153.24426 -2153.24391 -2165.72507     0.00087    -0.00007    -0.00016
  augment  1155.42682  1155.42900  1157.95613     0.00145     0.00003     0.00001
  Kinetic 14970.51811 14970.51702 14933.69322    -0.00046     0.00042     0.00035
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.12009   -43.12168   -43.49950    -0.00097     0.00004     0.00007
  in kB     -42.16597   -42.16753   -42.53699    -0.00094     0.00004     0.00007
  external pressure =      -42.29 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.941E+02 0.610E+01 0.944E+02   -.112E+03 0.306E+01 -.122E+03   0.178E+02 -.916E+01 0.274E+02   -.954E-03 -.180E-03 0.210E-04
   0.148E+03 0.926E+01 0.579E+02   -.167E+03 -.910E-01 -.844E+02   0.185E+02 -.918E+01 0.265E+02   -.269E-03 0.109E-03 0.794E-04
   0.974E+02 0.671E+01 0.140E+03   -.116E+03 0.180E+01 -.167E+03   0.183E+02 -.851E+01 0.274E+02   -.961E-03 -.353E-04 -.733E-03
   -.117E+03 -.112E+02 -.134E+03   0.133E+03 0.371E+00 0.161E+03   -.166E+02 0.108E+02 -.270E+02   0.691E-03 0.194E-03 -.273E-03
   -.102E+03 -.105E+02 -.712E+02   0.120E+03 0.189E+01 0.979E+02   -.189E+02 0.858E+01 -.268E+02   0.915E-03 0.286E-03 0.715E-03
   -.885E+02 0.235E+00 -.103E+03   0.105E+03 -.109E+02 0.129E+03   -.163E+02 0.107E+02 -.268E+02   0.106E-02 0.152E-03 0.206E-03
   -.523E+02 0.784E+02 0.944E+02   0.533E+02 -.984E+02 -.122E+03   -.977E+00 0.200E+02 0.274E+02   0.634E-03 -.740E-03 0.200E-04
   -.821E+02 0.124E+03 0.579E+02   0.834E+02 -.144E+03 -.844E+02   -.130E+01 0.206E+02 0.265E+02   0.367E-04 -.291E-03 0.773E-04
   -.545E+02 0.810E+02 0.140E+03   0.563E+02 -.101E+03 -.167E+03   -.179E+01 0.201E+02 0.274E+02   0.509E-03 -.816E-03 -.731E-03
   0.680E+02 -.953E+02 -.134E+03   -.669E+02 0.115E+03 0.161E+03   -.109E+01 -.198E+02 -.270E+02   -.514E-03 0.502E-03 -.273E-03
   0.599E+02 -.827E+02 -.712E+02   -.619E+02 0.103E+03 0.979E+02   0.201E+01 -.207E+02 -.268E+02   -.706E-03 0.651E-03 0.713E-03
   0.440E+02 -.768E+02 -.103E+03   -.429E+02 0.962E+02 0.129E+03   -.112E+01 -.194E+02 -.268E+02   -.661E-03 0.841E-03 0.204E-03
   -.418E+02 -.845E+02 0.944E+02   0.586E+02 0.954E+02 -.122E+03   -.168E+02 -.109E+02 0.274E+02   0.323E-03 0.919E-03 0.187E-04
   -.660E+02 -.133E+03 0.579E+02   0.832E+02 0.144E+03 -.844E+02   -.172E+02 -.114E+02 0.265E+02   0.232E-03 0.178E-03 0.788E-04
   -.429E+02 -.877E+02 0.140E+03   0.594E+02 0.994E+02 -.167E+03   -.165E+02 -.116E+02 0.274E+02   0.452E-03 0.850E-03 -.734E-03
   0.486E+02 0.107E+03 -.134E+03   -.662E+02 -.115E+03 0.161E+03   0.177E+02 0.894E+01 -.270E+02   -.180E-03 -.696E-03 -.273E-03
   0.417E+02 0.932E+02 -.712E+02   -.586E+02 -.105E+03 0.979E+02   0.169E+02 0.121E+02 -.268E+02   -.208E-03 -.936E-03 0.711E-03
   0.445E+02 0.765E+02 -.103E+03   -.618E+02 -.853E+02 0.129E+03   0.174E+02 0.876E+01 -.268E+02   -.401E-03 -.993E-03 0.207E-03
   -.966E+02 -.951E+01 0.732E+02   0.115E+03 0.701E+00 -.100E+03   -.180E+02 0.881E+01 0.273E+02   0.105E-02 0.126E-03 -.806E-03
   -.114E+03 -.825E+01 0.114E+03   0.130E+03 -.310E+01 -.140E+03   -.153E+02 0.113E+02 0.254E+02   0.467E-03 0.254E-03 0.104E-02
   -.909E+02 -.702E+01 0.118E+03   0.109E+03 -.210E+01 -.146E+03   -.176E+02 0.912E+01 0.275E+02   0.104E-02 0.143E-03 -.828E-03
   0.878E+02 -.180E+01 -.124E+03   -.104E+03 0.127E+02 0.151E+03   0.161E+02 -.109E+02 -.268E+02   -.113E-02 -.222E-03 0.190E-04
   0.139E+03 0.134E+02 -.917E+02   -.156E+03 -.386E+01 0.121E+03   0.178E+02 -.956E+01 -.292E+02   -.425E-03 0.232E-03 0.110E-02
   0.820E+02 -.441E+01 -.804E+02   -.971E+02 0.158E+02 0.108E+03   0.152E+02 -.114E+02 -.273E+02   -.108E-02 -.268E-03 -.905E-03
   0.565E+02 -.789E+02 0.732E+02   -.579E+02 0.989E+02 -.100E+03   0.135E+01 -.200E+02 0.273E+02   -.634E-03 0.846E-03 -.806E-03
   0.643E+02 -.949E+02 0.114E+03   -.621E+02 0.114E+03 -.140E+03   -.216E+01 -.190E+02 0.254E+02   -.456E-03 0.280E-03 0.104E-02
   0.515E+02 -.752E+02 0.118E+03   -.525E+02 0.951E+02 -.146E+03   0.914E+00 -.198E+02 0.275E+02   -.645E-03 0.831E-03 -.827E-03
   -.423E+02 0.769E+02 -.124E+03   0.410E+02 -.963E+02 0.151E+03   0.136E+01 0.194E+02 -.268E+02   0.757E-03 -.872E-03 0.219E-04
   -.809E+02 0.113E+03 -.917E+02   0.815E+02 -.133E+03 0.121E+03   -.604E+00 0.202E+02 -.292E+02   0.103E-04 -.486E-03 0.110E-02
   -.372E+02 0.732E+02 -.804E+02   0.349E+02 -.920E+02 0.108E+03   0.228E+01 0.188E+02 -.273E+02   0.773E-03 -.805E-03 -.904E-03
   0.401E+02 0.884E+02 0.732E+02   -.567E+02 -.996E+02 -.100E+03   0.166E+02 0.111E+02 0.273E+02   -.416E-03 -.972E-03 -.806E-03
   0.500E+02 0.103E+03 0.114E+03   -.675E+02 -.111E+03 -.140E+03   0.175E+02 0.760E+01 0.254E+02   -.130E-04 -.535E-03 0.104E-02
   0.394E+02 0.823E+02 0.118E+03   -.561E+02 -.930E+02 -.146E+03   0.167E+02 0.107E+02 0.275E+02   -.399E-03 -.975E-03 -.830E-03
   -.454E+02 -.751E+02 -.124E+03   0.629E+02 0.836E+02 0.151E+03   -.174E+02 -.850E+01 -.268E+02   0.373E-03 0.109E-02 0.222E-04
   -.577E+02 -.127E+03 -.917E+02   0.748E+02 0.137E+03 0.121E+03   -.172E+02 -.106E+02 -.292E+02   0.415E-03 0.252E-03 0.110E-02
   -.448E+02 -.688E+02 -.804E+02   0.622E+02 0.762E+02 0.108E+03   -.174E+02 -.744E+01 -.273E+02   0.309E-03 0.107E-02 -.904E-03
   -.638E+02 -.250E+02 -.145E+02   0.896E+02 0.443E+02 0.146E+02   -.257E+02 -.192E+02 -.141E-01   -.104E-03 -.594E-03 0.782E-04
   -.560E+02 -.175E+02 -.116E+02   0.802E+02 0.392E+02 0.122E+02   -.242E+02 -.217E+02 -.560E+00   -.248E-03 -.566E-03 0.559E-03
   -.632E+02 -.199E+02 0.223E+02   0.889E+02 0.387E+02 -.217E+02   -.257E+02 -.187E+02 -.574E+00   -.154E-03 -.635E-03 -.708E-03
   0.657E+02 0.216E+02 -.330E+02   -.914E+02 -.409E+02 0.329E+02   0.257E+02 0.193E+02 0.888E-01   0.235E-03 0.536E-03 -.416E-03
   0.672E+02 0.145E+02 0.280E+02   -.932E+02 -.330E+02 -.287E+02   0.260E+02 0.185E+02 0.729E+00   0.951E-04 0.312E-03 0.661E-03
   0.632E+02 0.264E+02 0.760E+01   -.889E+02 -.459E+02 -.777E+01   0.257E+02 0.195E+02 0.168E+00   0.243E-03 0.699E-03 -.284E-03
   0.536E+02 -.427E+02 -.145E+02   -.831E+02 0.554E+02 0.146E+02   0.295E+02 -.127E+02 -.141E-01   0.562E-03 0.208E-03 0.782E-04
   0.432E+02 -.398E+02 -.116E+02   -.740E+02 0.499E+02 0.122E+02   0.308E+02 -.101E+02 -.560E+00   0.614E-03 0.686E-04 0.558E-03
   0.489E+02 -.448E+02 0.223E+02   -.779E+02 0.577E+02 -.217E+02   0.290E+02 -.129E+02 -.574E+00   0.625E-03 0.186E-03 -.709E-03
   -.515E+02 0.461E+02 -.330E+02   0.811E+02 -.587E+02 0.329E+02   -.296E+02 0.126E+02 0.889E-01   -.582E-03 -.634E-04 -.417E-03
   -.462E+02 0.509E+02 0.280E+02   0.752E+02 -.642E+02 -.287E+02   -.290E+02 0.133E+02 0.730E+00   -.317E-03 -.700E-04 0.662E-03
   -.544E+02 0.416E+02 0.760E+01   0.842E+02 -.541E+02 -.777E+01   -.298E+02 0.125E+02 0.168E+00   -.724E-03 -.139E-03 -.284E-03
   0.102E+02 0.678E+02 -.145E+02   -.641E+01 -.997E+02 0.146E+02   -.380E+01 0.319E+02 -.141E-01   -.461E-03 0.385E-03 0.782E-04
   0.128E+02 0.573E+02 -.116E+02   -.616E+01 -.890E+02 0.122E+02   -.667E+01 0.318E+02 -.560E+00   -.367E-03 0.497E-03 0.559E-03
   0.143E+02 0.647E+02 0.223E+02   -.110E+02 -.963E+02 -.217E+02   -.335E+01 0.316E+02 -.574E+00   -.471E-03 0.449E-03 -.709E-03
   -.142E+02 -.677E+02 -.330E+02   0.103E+02 0.996E+02 0.329E+02   0.386E+01 -.319E+02 0.889E-01   0.348E-03 -.473E-03 -.416E-03
   -.210E+02 -.655E+02 0.280E+02   0.180E+02 0.972E+02 -.287E+02   0.300E+01 -.318E+02 0.729E+00   0.221E-03 -.238E-03 0.662E-03
   -.878E+01 -.679E+02 0.760E+01   0.475E+01 0.999E+02 -.777E+01   0.403E+01 -.320E+02 0.168E+00   0.483E-03 -.559E-03 -.284E-03
   -.858E+02 0.114E+02 -.119E+02   0.114E+03 0.348E+01 0.110E+02   -.285E+02 -.149E+02 0.894E+00   -.169E-03 -.269E-03 0.240E-03
   -.707E+02 -.559E+01 -.639E+01   0.967E+02 0.215E+02 0.576E+01   -.261E+02 -.160E+02 0.626E+00   0.714E-04 0.809E-04 0.658E-03
   -.884E+02 0.117E+02 0.329E+02   0.117E+03 0.279E+01 -.347E+02   -.288E+02 -.145E+02 0.184E+01   -.151E-03 -.157E-03 -.541E-03
   0.872E+02 -.153E+02 -.256E+02   -.116E+03 0.199E+00 0.245E+02   0.283E+02 0.151E+02 0.114E+01   0.175E-03 0.160E-03 -.451E-03
   0.106E+03 -.330E+02 0.149E+02   -.136E+03 0.186E+02 -.127E+02   0.304E+02 0.144E+02 -.222E+01   0.134E-03 0.145E-03 0.634E-03
   0.853E+02 -.130E+02 0.796E+01   -.114E+03 -.190E+01 -.861E+01   0.283E+02 0.149E+02 0.652E+00   0.201E-03 0.223E-03 -.229E-03
   0.330E+02 -.800E+02 -.119E+02   -.602E+02 0.972E+02 0.110E+02   0.271E+02 -.172E+02 0.894E+00   0.319E-03 -.157E-04 0.241E-03
   0.402E+02 -.584E+02 -.638E+01   -.670E+02 0.730E+02 0.575E+01   0.269E+02 -.146E+02 0.627E+00   -.105E-03 0.204E-04 0.658E-03
   0.341E+02 -.824E+02 0.329E+02   -.610E+02 0.100E+03 -.347E+02   0.269E+02 -.177E+02 0.184E+01   0.211E-03 -.543E-04 -.541E-03
   -.304E+02 0.832E+02 -.256E+02   0.576E+02 -.100E+03 0.245E+02   -.272E+02 0.170E+02 0.114E+01   -.228E-03 0.715E-04 -.451E-03
   -.243E+02 0.108E+03 0.149E+02   0.520E+02 -.127E+03 -.127E+02   -.277E+02 0.191E+02 -.222E+01   -.193E-03 0.442E-04 0.632E-03
   -.314E+02 0.803E+02 0.796E+01   0.584E+02 -.974E+02 -.861E+01   -.270E+02 0.171E+02 0.652E+00   -.293E-03 0.628E-04 -.228E-03
   0.528E+02 0.686E+02 -.119E+02   -.541E+02 -.101E+03 0.110E+02   0.132E+01 0.321E+02 0.894E+00   -.147E-03 0.282E-03 0.240E-03
   0.305E+02 0.640E+02 -.639E+01   -.297E+02 -.946E+02 0.575E+01   -.777E+00 0.306E+02 0.626E+00   0.361E-04 -.997E-04 0.659E-03
   0.543E+02 0.707E+02 0.329E+02   -.562E+02 -.103E+03 -.347E+02   0.184E+01 0.322E+02 0.184E+01   -.593E-04 0.210E-03 -.541E-03
   -.568E+02 -.679E+02 -.256E+02   0.579E+02 0.999E+02 0.245E+02   -.110E+01 -.321E+02 0.114E+01   0.522E-04 -.230E-03 -.451E-03
   -.814E+02 -.750E+02 0.149E+02   0.841E+02 0.109E+03 -.127E+02   -.271E+01 -.335E+02 -.222E+01   0.585E-04 -.188E-03 0.634E-03
   -.539E+02 -.674E+02 0.796E+01   0.552E+02 0.993E+02 -.861E+01   -.129E+01 -.319E+02 0.652E+00   0.906E-04 -.284E-03 -.228E-03
   -.520E-03 -.774E-03 0.110E+02   0.517E-03 0.786E-03 -.439E+02   0.641E-05 -.133E-04 0.329E+02   -.251E-05 0.188E-05 0.656E-04
   0.474E-04 0.463E-04 0.794E+02   -.759E-04 -.448E-04 -.808E+02   0.222E-04 -.291E-05 0.138E+01   0.370E-05 -.173E-05 0.181E-02
   -.878E-04 -.958E-03 0.570E+02   -.103E-03 0.933E-03 -.897E+02   0.192E-03 0.266E-04 0.327E+02   -.798E-06 -.388E-06 -.845E-03
   0.363E-03 0.435E-03 -.393E+02   -.321E-03 -.396E-03 0.589E+01   -.462E-04 -.391E-04 0.334E+02   0.932E-06 -.572E-06 -.810E-03
   0.827E-04 0.219E-03 0.262E+02   -.117E-03 -.124E-03 -.590E+02   0.335E-04 -.945E-04 0.328E+02   0.838E-07 -.746E-06 -.241E-03
   0.107E+03 0.485E+02 -.277E+02   -.105E+03 -.493E+02 0.273E+02   -.197E+01 0.729E+00 0.362E+00   -.953E-03 -.145E-02 0.276E-03
   0.150E+03 0.187E+03 -.661E+01   -.147E+03 -.185E+03 0.741E+01   -.323E+01 -.249E+01 -.805E+00   0.164E-03 -.662E-03 0.106E-02
   0.108E+03 0.486E+02 0.496E+02   -.106E+03 -.497E+02 -.497E+02   -.198E+01 0.110E+01 0.645E-01   -.855E-03 -.150E-02 -.127E-02
   -.117E+03 -.587E+02 -.732E+02   0.115E+03 0.595E+02 0.729E+02   0.186E+01 -.771E+00 0.299E+00   0.601E-03 0.122E-02 -.134E-02
   -.106E+03 -.291E+02 0.696E+02   0.106E+03 0.330E+02 -.693E+02   -.604E-02 -.392E+01 -.278E+00   0.610E-03 0.698E-03 0.192E-02
   -.106E+03 -.486E+02 0.752E+01   0.104E+03 0.492E+02 -.780E+01   0.196E+01 -.623E+00 0.282E+00   0.786E-03 0.168E-02 -.459E-03
   -.956E+02 0.685E+02 -.277E+02   0.952E+02 -.664E+02 0.273E+02   0.356E+00 -.207E+01 0.362E+00   0.173E-02 -.104E-03 0.276E-03
   -.237E+03 0.364E+02 -.661E+01   0.234E+03 -.349E+02 0.741E+01   0.378E+01 -.155E+01 -.805E+00   0.492E-03 0.478E-03 0.105E-02
   -.963E+02 0.696E+02 0.496E+02   0.963E+02 -.674E+02 -.497E+02   0.359E-01 -.227E+01 0.645E-01   0.172E-02 0.752E-05 -.127E-02
   0.109E+03 -.721E+02 -.732E+02   -.109E+03 0.701E+02 0.729E+02   -.261E+00 0.199E+01 0.299E+00   -.136E-02 -.903E-04 -.134E-02
   0.782E+02 -.772E+02 0.696E+02   -.816E+02 0.753E+02 -.693E+02   0.340E+01 0.195E+01 -.278E+00   -.909E-03 0.164E-03 0.192E-02
   0.950E+02 -.674E+02 0.752E+01   -.945E+02 0.654E+02 -.780E+01   -.442E+00 0.201E+01 0.282E+00   -.184E-02 -.160E-03 -.460E-03
   -.115E+02 -.117E+03 -.277E+02   0.988E+01 0.116E+03 0.273E+02   0.162E+01 0.135E+01 0.362E+00   -.771E-03 0.155E-02 0.276E-03
   0.871E+02 -.224E+03 -.661E+01   -.866E+02 0.220E+03 0.741E+01   -.544E+00 0.405E+01 -.805E+00   -.657E-03 0.189E-03 0.106E-02
   -.121E+02 -.118E+03 0.496E+02   0.102E+02 0.117E+03 -.497E+02   0.195E+01 0.117E+01 0.645E-01   -.869E-03 0.149E-02 -.128E-02
   0.774E+01 0.131E+03 -.732E+02   -.614E+01 -.130E+03 0.729E+02   -.160E+01 -.122E+01 0.299E+00   0.747E-03 -.113E-02 -.134E-02
   0.278E+02 0.106E+03 0.696E+02   -.244E+02 -.108E+03 -.693E+02   -.339E+01 0.196E+01 -.278E+00   0.308E-03 -.876E-03 0.192E-02
   0.109E+02 0.116E+03 0.752E+01   -.933E+01 -.115E+03 -.780E+01   -.152E+01 -.139E+01 0.282E+00   0.106E-02 -.152E-02 -.464E-03
   -.542E-03 -.344E-03 -.983E+02   0.529E-03 0.357E-03 0.980E+02   0.180E-04 -.307E-05 0.285E+00   0.124E-05 0.130E-05 -.504E-03
   0.129E-02 0.325E-02 -.185E+02   -.128E-02 -.322E-02 0.183E+02   -.155E-04 -.391E-04 0.230E+00   0.155E-05 0.361E-05 -.297E-03
   0.139E-02 0.162E-02 -.711E+02   -.137E-02 -.161E-02 0.707E+02   -.156E-04 -.147E-04 0.415E+00   0.407E-06 0.226E-05 0.121E-03
   -.201E-02 -.452E-03 -.445E+01   0.195E-02 0.458E-03 0.401E+01   0.549E-04 -.107E-04 0.439E+00   0.244E-05 0.202E-05 0.733E-03
   0.189E-03 0.217E-03 0.928E+02   -.171E-03 -.208E-03 -.931E+02   -.161E-04 -.875E-05 0.270E+00   -.201E-05 -.508E-06 -.513E-04
   -.927E-03 -.185E-02 0.336E+02   0.927E-03 0.183E-02 -.344E+02   0.510E-05 0.238E-04 0.769E+00   -.768E-06 -.199E-05 0.390E-03
   -.862E-03 -.921E-03 -.101E+03   0.860E-03 0.908E-03 0.101E+03   0.889E-09 0.786E-05 0.262E+00   0.296E-05 0.215E-06 -.648E-03
   0.163E-02 0.212E-02 0.514E+01   -.162E-02 -.210E-02 -.299E+01   -.105E-04 -.253E-04 -.216E+01   -.440E-06 0.211E-05 0.113E-02
   -.146E-03 0.175E-02 -.255E+02   0.154E-03 -.171E-02 0.255E+02   -.148E-04 -.439E-04 0.220E-01   0.935E-07 -.186E-05 -.172E-02
   0.210E-02 0.130E-02 0.708E+01   -.206E-02 -.129E-02 -.765E+01   -.423E-04 -.178E-04 0.576E+00   0.527E-06 0.215E-05 -.248E-03
   0.225E-03 -.872E-03 0.106E+03   -.221E-03 0.844E-03 -.105E+03   -.512E-05 0.192E-04 -.161E+01   -.919E-06 0.201E-05 0.206E-02
   0.163E-02 0.231E-02 0.741E+02   -.161E-02 -.229E-02 -.745E+02   -.221E-04 -.258E-04 0.409E+00   0.117E-05 0.210E-05 -.113E-02
   0.933E+01 0.409E+02 -.114E+02   -.104E+02 -.401E+02 0.113E+02   0.106E+01 -.765E+00 0.126E+00   -.105E-02 0.167E-03 0.185E-03
   0.384E+02 0.315E+02 -.813E+01   -.406E+02 -.309E+02 0.882E+01   0.218E+01 -.611E+00 -.692E+00   -.402E-03 0.543E-03 0.723E-03
   0.830E+01 0.392E+02 0.236E+02   -.949E+01 -.383E+02 -.237E+02   0.119E+01 -.933E+00 0.983E-01   -.101E-02 0.244E-03 -.880E-03
   -.151E+02 -.444E+02 -.252E+02   0.161E+02 0.436E+02 0.253E+02   -.102E+01 0.753E+00 -.823E-01   0.957E-03 -.304E-03 -.636E-03
   -.140E+02 -.494E+02 0.200E+02   0.142E+02 0.485E+02 -.194E+02   -.208E+00 0.824E+00 -.591E+00   0.730E-03 -.937E-04 0.907E-03
   -.971E+01 -.413E+02 0.647E+01   0.108E+02 0.406E+02 -.658E+01   -.109E+01 0.638E+00 0.112E+00   0.115E-02 -.366E-03 -.260E-03
   -.401E+02 -.124E+02 -.114E+02   0.399E+02 0.111E+02 0.113E+02   0.133E+00 0.130E+01 0.126E+00   0.382E-03 -.100E-02 0.187E-03
   -.465E+02 0.175E+02 -.813E+01   0.470E+02 -.197E+02 0.882E+01   -.562E+00 0.219E+01 -.692E+00   -.269E-03 -.625E-03 0.721E-03
   -.381E+02 -.124E+02 0.236E+02   0.379E+02 0.109E+02 -.237E+02   0.211E+00 0.150E+01 0.983E-01   0.292E-03 -.100E-02 -.877E-03
   0.460E+02 0.913E+01 -.252E+02   -.458E+02 -.788E+01 0.253E+02   -.143E+00 -.126E+01 -.824E-01   -.219E-03 0.978E-03 -.637E-03
   0.498E+02 0.125E+02 0.200E+02   -.492E+02 -.119E+02 -.194E+02   -.609E+00 -.592E+00 -.591E+00   -.286E-03 0.682E-03 0.904E-03
   0.406E+02 0.122E+02 0.647E+01   -.406E+02 -.110E+02 -.658E+01   -.715E-02 -.126E+01 0.112E+00   -.256E-03 0.118E-02 -.259E-03
   0.307E+02 -.285E+02 -.114E+02   -.296E+02 0.290E+02 0.113E+02   -.119E+01 -.534E+00 0.126E+00   0.674E-03 0.832E-03 0.185E-03
   0.809E+01 -.490E+02 -.813E+01   -.647E+01 0.506E+02 0.882E+01   -.162E+01 -.158E+01 -.692E+00   0.675E-03 0.794E-04 0.723E-03
   0.298E+02 -.268E+02 0.236E+02   -.284E+02 0.273E+02 -.237E+02   -.140E+01 -.567E+00 0.984E-01   0.718E-03 0.755E-03 -.880E-03
   -.309E+02 0.353E+02 -.252E+02   0.297E+02 -.358E+02 0.253E+02   0.116E+01 0.506E+00 -.823E-01   -.739E-03 -.675E-03 -.637E-03
   -.357E+02 0.368E+02 0.200E+02   0.349E+02 -.366E+02 -.194E+02   0.817E+00 -.232E+00 -.591E+00   -.445E-03 -.586E-03 0.903E-03
   -.309E+02 0.290E+02 0.647E+01   0.298E+02 -.297E+02 -.658E+01   0.110E+01 0.626E+00 0.112E+00   -.893E-03 -.815E-03 -.260E-03
   0.179E-04 0.117E-03 -.956E+02   -.224E-04 -.131E-03 0.103E+03   0.483E-05 0.145E-04 -.786E+01   -.807E-07 -.958E-07 -.937E-04
   -.114E-03 0.177E-03 -.759E+02   0.124E-03 -.198E-03 0.838E+02   -.881E-05 0.239E-04 -.787E+01   -.123E-06 0.635E-08 0.319E-04
   0.169E-04 -.996E-04 -.783E+02   -.184E-04 0.104E-03 0.862E+02   0.390E-05 -.432E-05 -.787E+01   -.188E-06 0.135E-06 -.267E-04
   -.274E-03 -.187E-03 -.687E+02   0.310E-03 0.197E-03 0.766E+02   -.390E-04 -.814E-05 -.790E+01   -.190E-06 -.461E-07 -.170E-03
 -----------------------------------------------------------------------------------------------
   -.118E-03 0.287E-03 -.994E+02   0.324E-12 -.361E-12 -.853E-13   0.598E-04 -.306E-03 0.994E+02   0.115E-04 -.168E-04 -.299E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82918      0.67605      0.42953         0.001658     -0.003959      0.001902
      2.65503      0.65654      7.33491        -0.002756     -0.006798      0.001893
      2.78576      0.65560     14.28452        -0.003709     -0.002539      0.007580
      1.83181      7.53890      6.39808        -0.009152      0.001222      0.001112
      1.88316      7.63106     13.25633         0.001654     -0.001611     -0.003239
      1.87583      7.54601     20.21278        -0.006255      0.000188      0.000417
      7.55210      2.11211      0.42953         0.002597      0.003452      0.001874
      7.65607      1.97103      7.33493         0.007259      0.001018      0.001896
      7.59152      2.08473     14.28453         0.004078     -0.001935      0.007581
     -2.66871      6.08936      6.39807         0.003505     -0.008532      0.001104
     -2.77421      6.08776     13.25633         0.000576      0.002238     -0.003240
     -2.69688      6.12393     20.21278         0.002961     -0.005519      0.000425
      3.94696      5.48425      0.42953        -0.004280      0.000510      0.001875
      4.01715      5.64484      7.33493        -0.004510      0.005789      0.001890
      3.95096      5.53208     14.28453        -0.000362      0.004496      0.007580
      0.83690      2.91657      6.39807         0.005633      0.007300      0.001105
      0.89104      2.82599     13.25632        -0.002231     -0.000625     -0.003243
      0.82104      2.87488     20.21278         0.003300      0.005321      0.000422
      1.93953      7.60609      3.89350        -0.003017      0.001444      0.002774
      1.70165      7.51515     10.74493        -0.008322      0.000243     -0.002753
      1.93964      7.59641     17.71071        -0.003484      0.003155      0.001327
      2.90582      0.73426      2.92925         0.008277      0.002265     -0.000303
      2.70732      0.69089      9.80034         0.002726     -0.003379      0.000393
      2.95378      0.75501     16.77838         0.013413      0.001174      0.004227
     -2.78077      6.14905      3.89350         0.000259     -0.003334      0.002768
     -2.58305      5.98850     10.74493         0.003948     -0.007332     -0.002760
     -2.77243      6.15398     17.71070        -0.000990     -0.004590      0.001337
      7.46336      2.14938      2.92926        -0.006100      0.006056     -0.000305
      7.60014      1.99918      9.80036         0.001546      0.004059      0.000391
      7.42141      2.18055     16.77838        -0.007711      0.011022      0.004242
      0.84123      2.78967      3.89350         0.002754      0.001890      0.002768
      0.88141      3.04118     10.74493         0.004368      0.007092     -0.002757
      0.83279      2.79442     17.71070         0.004471      0.001444      0.001335
      3.95905      5.38877      2.92926        -0.002189     -0.008303     -0.000297
      4.02075      5.58233      9.80036        -0.004280     -0.000686      0.000394
      3.95305      5.33684     16.77839        -0.005678     -0.012193      0.004235
     -0.84554      4.02390      1.68391         0.000518      0.002932      0.001171
     -0.81240      3.96511      8.56275         0.001392      0.004969     -0.000472
     -0.83522      4.01514     15.52345        -0.000014      0.002722      0.000892
      5.63413      4.22646      5.14283        -0.002187     -0.002557      0.000407
      5.67450      4.16890     11.98985        -0.001192      0.000639      0.001327
      5.62757      4.24031     18.96482        -0.000599     -0.003032      0.000148
      1.71404      5.52819      1.68391        -0.002792     -0.001028      0.001167
      1.74839      5.58628      8.56276        -0.004966     -0.001283     -0.000467
      1.71648      5.54153     15.52346        -0.002350     -0.001403      0.000897
      3.07488      2.76607      5.14283         0.003298     -0.000618      0.000404
      3.10454      2.82981     11.98983         0.000027     -0.001379      0.001323
      3.06615      2.75347     18.96481         0.002931      0.000999      0.000148
     -0.86850      6.99272      1.68390         0.002266     -0.001909      0.001174
     -0.93598      6.99341      8.56275         0.003601     -0.003696     -0.000466
     -0.88125      6.98817     15.52345         0.002362     -0.001345      0.000895
      5.61923      1.27988      5.14283        -0.001113      0.003172      0.000407
      5.54921      1.27370     11.98984         0.001152      0.000713      0.001321
      5.63451      1.27863     18.96481        -0.002320      0.002032      0.000159
      5.02307      1.02983      1.62992         0.005258     -0.001380     -0.005032
      4.86313      1.04854      8.52278        -0.002751      0.000199     -0.003946
      5.02662      1.01931     15.40907         0.005208     -0.002142     -0.007115
     -0.26348      7.24019      5.07389        -0.006359      0.002578     -0.000822
     -0.34103      7.23316     12.13183        -0.004613      0.004334      0.003144
     -0.24590      7.23749     18.92333        -0.004746      0.001103     -0.001240
      6.14877      3.83519      1.62991        -0.001436      0.005249     -0.005039
      6.21252      3.68733      8.52276         0.001261     -0.002533     -0.003965
      6.15611      3.84352     15.40906        -0.000728      0.005577     -0.007117
     -1.36238      4.42413      5.07389         0.000948     -0.006786     -0.000811
     -1.31750      4.36051     12.13185        -0.001449     -0.006163      0.003145
     -1.36883      4.44072     18.92334         0.001417     -0.004667     -0.001248
      3.15641      3.40739      1.62991        -0.003816     -0.003865     -0.005038
      3.25258      3.53653      8.52277         0.001564      0.002368     -0.003966
      3.14551      3.40958     15.40906        -0.004439     -0.003430     -0.007114
      1.62585      4.88049      5.07389         0.005404      0.004216     -0.000817
      1.65853      4.95117     12.13185         0.006071      0.001823      0.003148
      1.61471      4.86662     18.92334         0.003333      0.003552     -0.001245
      4.77608      8.27241      1.91596         0.000001      0.000000      0.001221
      9.55215      0.00000     11.88385        -0.000002     -0.000003     -0.013496
      4.77608      8.27240     15.89536         0.000002      0.000002      0.003999
      0.00000      0.00000      5.29322        -0.000003     -0.000001      0.001981
      9.55215      0.00000     19.18156        -0.000000      0.000000      0.001207
      1.19535      2.07247      1.63770        -0.002239      0.000522     -0.000275
      1.28346      2.34765      8.62734         0.000743     -0.000989     -0.000684
      1.17897      2.03755     15.46381        -0.002924     -0.000186     -0.002278
      3.57645      6.21236      5.07413         0.003369      0.000074     -0.001451
      3.66078      6.41488     12.06795         0.005211     -0.002256      0.000346
      3.57895      6.19535     18.91596         0.001983     -0.000379     -0.000013
      2.38359      8.27138      1.63771         0.000674     -0.002197     -0.000277
      2.10122      8.21009      8.62734         0.000479      0.001135     -0.000680
      7.19809      0.00224     15.46381         0.001628     -0.002432     -0.002276
     -2.39221      8.26353      5.07413        -0.001758      0.002877     -0.001441
     -2.60977      8.23530     12.06795        -0.000654      0.005650      0.000344
      2.39734      0.00180     18.91596        -0.000664      0.001899     -0.000008
     -3.57895      6.20097      1.63771         0.001573      0.001681     -0.000276
     -3.38468      5.98708      8.62734        -0.001224     -0.000147     -0.000683
      5.95117      6.23261     15.46381         0.001295      0.002630     -0.002279
     -1.18424      2.06893      5.07413        -0.001621     -0.002962     -0.001448
     -1.05102      1.89464     12.06795        -0.004560     -0.003387      0.000342
      8.35193      2.07527     18.91596        -0.001314     -0.001521     -0.000009
     -0.00000      5.51493      6.83233         0.000006      0.000011      0.001480
      0.00001      5.51495     13.81595        -0.000001     -0.000004     -0.000192
      0.00000      5.51494     20.65674        -0.000000      0.000004      0.000454
      4.77607      2.75746      6.80561        -0.000002     -0.000003     -0.002272
      4.77607      2.75747     13.71827         0.000001     -0.000000      0.000769
      4.77608      2.75747     20.62873         0.000005      0.000003     -0.000953
      4.77608      2.75747      3.37032         0.000001     -0.000005     -0.001270
      4.77609      2.75748     10.34804         0.000001     -0.000003     -0.000013
      4.77608      2.75748     17.18676        -0.000006     -0.000012      0.001251
     -0.00000      5.51494      3.35069        -0.000003     -0.000001      0.001341
     -0.00000      5.51494     10.40441        -0.000002     -0.000007     -0.000158
     -0.00000      5.51494     17.19862        -0.000003     -0.000003      0.001324
      3.66879      0.25173      1.66294         0.004061     -0.001034     -0.000337
      3.51668      0.23963      8.56287        -0.000115     -0.004373     -0.002055
      3.66897      0.25066     15.49280         0.003051     -0.000979      0.003459
      1.08844      8.02223      5.12216        -0.004584      0.001326      0.002436
      1.00017      8.01666     12.04606        -0.001585     -0.001035     -0.001364
      1.10613      8.02205     18.94819        -0.003756      0.001007     -0.000015
      7.49976      3.05139      1.66293        -0.001141      0.004035     -0.000319
      7.58629      2.92572      8.56287         0.003808      0.002129     -0.002041
      7.50060      3.05209     15.49280        -0.000671      0.003159      0.003440
     -2.71561      5.20391      5.12216         0.001151     -0.004635      0.002439
     -2.66663      5.13026     12.04606         0.001693     -0.000861     -0.001362
     -2.72429      5.21933     18.94820         0.001013     -0.003763     -0.000017
      3.15969      4.96928      1.66294        -0.002933     -0.003015     -0.000334
      3.22527      5.10705      8.56287        -0.003801      0.002244     -0.002042
      3.15867      4.96966     15.49281        -0.002388     -0.002166      0.003437
      1.62716      3.31867      5.12216         0.003444      0.003304      0.002439
      1.66646      3.39791     12.04605        -0.000099      0.001885     -0.001367
      1.61816      3.30345     18.94819         0.002761      0.002769     -0.000015
      4.77608      8.27241      6.26907         0.000001      0.000001     -0.002612
      4.77608      8.27241     20.15933         0.000001      0.000003     -0.001370
      4.77608      8.27241      2.89404         0.000003      0.000001     -0.000341
      4.77608      8.27240     16.87284        -0.000002      0.000002      0.003009
 -----------------------------------------------------------------------------------
    total drift:                               -0.000047     -0.000036     -0.006635


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -917.82116338 eV

  energy  without entropy=     -917.82116338  energy(sigma->0) =     -917.82116338
 
 d Force = 0.3711005E-03[ 0.316E-03, 0.426E-03]  d Energy = 0.3735862E-03-0.249E-05
 d Force = 0.6758600E+00[ 0.675E+00, 0.677E+00]  d Ewald  = 0.6758599E+00 0.108E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -43.12009     -0.00097      0.00007
     -0.00097    -43.12168      0.00004
      0.00007      0.00004    -43.49950
  FORCES: max atom, RMS     0.014113    0.005556
  FORCE total and by dimension    0.063098    0.013496
  Stress total and by dimension   74.906796   43.499500
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.768E-04   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.0878
 eigenvalue spectrum of G is  6.8020  2.2539  2.2539  1.0412


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


    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   :      60751.64 KBytes
  max/ min on nodes  :       5675.45       4739.08

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.72: real time   10.77


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.79: real time    1.80
       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    1.88: real time    1.89

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.6264543E-04  (-0.9198889E-02)
 number of electron     855.9999963 magnetization 
 augmentation part      122.1257320 magnetization 

 Broyden mixing:
  rms(total) = 0.52659E-02    rms(broyden)= 0.52300E-02
  rms(prec ) = 0.53883E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48539.98050260
  -Hartree energ DENC   =    -17754.51403327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25583328
  PAW double counting   =    101297.42059822  -101290.76092719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.77445368
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82122596 eV

  energy without entropy =     -917.82122596  energy(sigma->0) =     -917.82122596


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




----------------------------------------- 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  :  4168
 total energy-change (2. order) :-0.2054458E-03  (-0.2292734E-03)
 number of electron     855.9999963 magnetization 
 augmentation part      122.1257224 magnetization 

 Broyden mixing:
  rms(total) = 0.24762E-02    rms(broyden)= 0.24662E-02
  rms(prec ) = 0.26241E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8754
  0.8754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48539.98050260
  -Hartree energ DENC   =    -17754.52441682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25685253
  PAW double counting   =    101298.19533175  -101291.53582330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.76513225
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82143141 eV

  energy without entropy =     -917.82143141  energy(sigma->0) =     -917.82143141


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




----------------------------------------- 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    0.91: 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  :  5222
 total energy-change (2. order) : 0.1832367E-04  (-0.7884145E-05)
 number of electron     855.9999963 magnetization 
 augmentation part      122.1257845 magnetization 

 Broyden mixing:
  rms(total) = 0.16851E-02    rms(broyden)= 0.16839E-02
  rms(prec ) = 0.17999E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6576
  1.0477  2.2675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48539.98050260
  -Hartree energ DENC   =    -17754.52067934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25658255
  PAW double counting   =    101298.22524358  -101291.56646163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.76785492
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82141308 eV

  energy without entropy =     -917.82141308  energy(sigma->0) =     -917.82141308


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




----------------------------------------- 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    0.77: real time    0.77
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  4282
 total energy-change (2. order) : 0.4053771E-05  (-0.7123323E-05)
 number of electron     855.9999963 magnetization 
 augmentation part      122.1259613 magnetization 

 Broyden mixing:
  rms(total) = 0.80058E-03    rms(broyden)= 0.79987E-03
  rms(prec ) = 0.85144E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2530
  2.1727  0.9784  0.6080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48539.98050260
  -Hartree energ DENC   =    -17754.51950513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25607094
  PAW double counting   =    101298.25272037  -101291.59575466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.76669722
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82140903 eV

  energy without entropy =     -917.82140903  energy(sigma->0) =     -917.82140903


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




----------------------------------------- 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    0.65: real time    0.66
    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    1.20: real time    1.20

 eigenvalue-minimisations  :  3262
 total energy-change (2. order) : 0.2035362E-05  (-0.3764415E-06)
 number of electron     855.9999963 magnetization 
 augmentation part      122.1259589 magnetization 

 Broyden mixing:
  rms(total) = 0.50045E-03    rms(broyden)= 0.50042E-03
  rms(prec ) = 0.53165E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3857
  2.1282  1.2259  1.2259  0.9629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48539.98050260
  -Hartree energ DENC   =    -17754.52240218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25625621
  PAW double counting   =    101298.30591507  -101291.64897789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.76395488
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82140699 eV

  energy without entropy =     -917.82140699  energy(sigma->0) =     -917.82140699


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.75: real time    0.76
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    1.26

 eigenvalue-minimisations  :  4197
 total energy-change (2. order) : 0.9062933E-07  (-0.8376942E-06)
 number of electron     855.9999963 magnetization 
 augmentation part      122.1259589 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48539.98050260
  -Hartree energ DENC   =    -17754.52717828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25656136
  PAW double counting   =    101298.44388480  -101291.78704723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.75938422
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82140690 eV

  energy without entropy =     -917.82140690  energy(sigma->0) =     -917.82140690


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




 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 -71.6051       2 -71.9215       3 -71.2659       4 -71.7904       5 -71.2717
       6 -71.4644       7 -71.6051       8 -71.9216       9 -71.2659      10 -71.7904
      11 -71.2717      12 -71.4644      13 -71.6051      14 -71.9215      15 -71.2659
      16 -71.7904      17 -71.2716      18 -71.4644      19 -71.7764      20 -71.4352
      21 -71.4246      22 -71.6498      23 -71.7785      24 -71.3100      25 -71.7764
      26 -71.4352      27 -71.4246      28 -71.6498      29 -71.7785      30 -71.3100
      31 -71.7764      32 -71.4352      33 -71.4246      34 -71.6498      35 -71.7785
      36 -71.3100      37 -71.8617      38 -72.1046      39 -71.5630      40 -72.0212
      41 -71.5537      42 -71.6671      43 -71.8617      44 -72.1046      45 -71.5630
      46 -72.0212      47 -71.5537      48 -71.6671      49 -71.8617      50 -72.1046
      51 -71.5630      52 -72.0212      53 -71.5537      54 -71.6671      55 -71.8371
      56 -72.2231      57 -71.5139      58 -71.9948      59 -71.4130      60 -71.6650
      61 -71.8371      62 -72.2232      63 -71.5139      64 -71.9948      65 -71.4130
      66 -71.6650      67 -71.8371      68 -72.2232      69 -71.5139      70 -71.9948
      71 -71.4130      72 -71.6650      73 -71.3283      74 -68.5426      75 -70.8897
      76 -71.6107      77 -71.1804      78 -44.7409      79 -45.2800      80 -44.4396
      81 -44.8657      82 -43.7912      83 -44.5724      84 -44.7409      85 -45.2800
      86 -44.4396      87 -44.8657      88 -43.7912      89 -44.5724      90 -44.7409
      91 -45.2800      92 -44.4396      93 -44.8657      94 -43.7912      95 -44.5724
      96 -45.2873      97 -44.6000      98 -44.9485      99 -45.1865     100 -44.6491
     101 -44.8487     102 -45.1226     103 -45.0015     104 -44.8358     105 -45.0233
     106 -44.9227     107 -44.7124     108 -86.6842     109 -86.9444     110 -86.3611
     111 -86.8369     112 -86.3582     113 -86.5009     114 -86.6842     115 -86.9444
     116 -86.3611     117 -86.8370     118 -86.3582     119 -86.5009     120 -86.6842
     121 -86.9444     122 -86.3611     123 -86.8370     124 -86.3582     125 -86.5009
     126 -36.4589     127 -35.9247     128 -36.0585     129 -35.5755
 
 
 
 E-fermi :   3.5554     XC(G=0):  -9.9384     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4118      2.00000
      2     -36.4106      2.00000
      3     -36.4106      2.00000
      4     -36.3961      2.00000
      5     -36.3163      2.00000
      6     -36.2330      2.00000
      7     -36.1474      2.00000
      8     -36.1253      2.00000
      9     -36.0604      2.00000
     10     -36.0345      2.00000
     11     -35.9967      2.00000
     12     -35.9937      2.00000
     13     -35.9937      2.00000
     14     -35.9732      2.00000
     15     -35.9399      2.00000
     16     -35.8676      2.00000
     17     -35.8650      2.00000
     18     -35.8650      2.00000
     19     -35.8361      2.00000
     20     -35.7706      2.00000
     21     -35.7231      2.00000
     22     -35.6989      2.00000
     23     -35.6963      2.00000
     24     -35.6963      2.00000
     25     -35.5627      2.00000
     26     -35.5595      2.00000
     27     -35.5595      2.00000
     28     -34.9447      2.00000
     29     -34.9349      2.00000
     30     -34.9349      2.00000
     31     -18.6260      2.00000
     32     -18.6260      2.00000
     33     -18.6245      2.00000
     34     -18.5481      2.00000
     35     -18.4964      2.00000
     36     -18.4964      2.00000
     37     -18.3923      2.00000
     38     -18.3320      2.00000
     39     -18.3320      2.00000
     40     -18.2194      2.00000
     41     -18.1576      2.00000
     42     -18.1568      2.00000
     43     -18.1568      2.00000
     44     -18.0901      2.00000
     45     -18.0901      2.00000
     46     -18.0451      2.00000
     47     -17.9715      2.00000
     48     -17.9715      2.00000
     49     -17.8019      2.00000
     50     -17.7093      2.00000
     51     -17.6996      2.00000
     52     -17.6996      2.00000
     53     -17.6274      2.00000
     54     -17.5749      2.00000
     55     -17.5397      2.00000
     56     -17.5397      2.00000
     57     -17.4888      2.00000
     58     -17.4832      2.00000
     59     -17.4832      2.00000
     60     -17.4481      2.00000
     61     -17.4389      2.00000
     62     -17.4389      2.00000
     63     -17.4172      2.00000
     64     -17.3738      2.00000
     65     -17.3688      2.00000
     66     -17.3688      2.00000
     67     -17.3426      2.00000
     68     -17.2978      2.00000
     69     -17.2978      2.00000
     70     -17.2762      2.00000
     71     -17.2762      2.00000
     72     -17.2682      2.00000
     73     -17.2460      2.00000
     74     -17.2460      2.00000
     75     -17.2131      2.00000
     76     -17.2042      2.00000
     77     -17.2042      2.00000
     78     -17.1889      2.00000
     79     -17.1586      2.00000
     80     -17.1586      2.00000
     81     -17.1311      2.00000
     82     -17.1213      2.00000
     83     -17.1213      2.00000
     84     -17.1072      2.00000
     85     -17.0989      2.00000
     86     -17.0989      2.00000
     87     -17.0686      2.00000
     88     -17.0639      2.00000
     89     -17.0639      2.00000
     90     -17.0459      2.00000
     91     -17.0459      2.00000
     92     -17.0411      2.00000
     93     -17.0200      2.00000
     94     -17.0138      2.00000
     95     -17.0138      2.00000
     96     -16.9953      2.00000
     97     -16.9687      2.00000
     98     -16.9687      2.00000
     99     -16.9596      2.00000
    100     -16.9469      2.00000
    101     -16.9469      2.00000
    102     -16.9273      2.00000
    103     -16.9273      2.00000
    104     -16.9001      2.00000
    105     -16.9001      2.00000
    106     -16.8997      2.00000
    107     -16.8647      2.00000
    108     -16.8550      2.00000
    109     -16.8550      2.00000
    110     -16.8234      2.00000
    111     -16.8150      2.00000
    112     -16.8150      2.00000
    113     -16.8051      2.00000
    114     -16.7897      2.00000
    115     -16.7897      2.00000
    116     -16.7639      2.00000
    117     -16.7468      2.00000
    118     -16.7468      2.00000
    119     -16.7100      2.00000
    120     -16.6794      2.00000
    121     -16.6794      2.00000
    122     -16.6672      2.00000
    123     -16.6672      2.00000
    124     -16.6037      2.00000
    125     -16.5981      2.00000
    126     -16.5981      2.00000
    127     -16.5502      2.00000
    128     -16.4760      2.00000
    129     -16.4760      2.00000
    130     -16.2980      2.00000
    131     -16.1999      2.00000
    132     -16.1999      2.00000
    133     -16.1811      2.00000
    134     -16.1498      2.00000
    135     -16.1498      2.00000
    136     -16.1057      2.00000
    137     -15.9520      2.00000
    138     -15.9520      2.00000
    139     -15.8073      2.00000
    140     -15.7604      2.00000
    141     -15.7603      2.00000
    142     -15.6884      2.00000
    143     -15.6884      2.00000
    144     -15.6391      2.00000
    145     -15.5937      2.00000
    146     -15.5836      2.00000
    147     -15.5836      2.00000
    148     -15.5180      2.00000
    149     -15.5180      2.00000
    150     -15.4756      2.00000
    151     -15.4707      2.00000
    152     -15.4422      2.00000
    153     -15.4422      2.00000
    154     -15.4299      2.00000
    155     -15.4213      2.00000
    156     -15.4213      2.00000
    157     -15.4034      2.00000
    158     -15.3757      2.00000
    159     -15.3757      2.00000
    160     -15.3204      2.00000
    161     -15.3204      2.00000
    162     -15.3120      2.00000
    163     -15.2957      2.00000
    164     -15.2666      2.00000
    165     -15.2666      2.00000
    166     -15.2493      2.00000
    167     -15.2269      2.00000
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    171     -15.1580      2.00000
    172     -15.1358      2.00000
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    174     -15.1277      2.00000
    175     -15.1247      2.00000
    176     -15.0869      2.00000
    177     -15.0869      2.00000
    178     -15.0820      2.00000
    179     -15.0439      2.00000
    180     -15.0439      2.00000
    181     -15.0103      2.00000
    182     -14.9880      2.00000
    183     -14.9569      2.00000
    184     -14.9569      2.00000
    185     -14.9445      2.00000
    186     -14.9410      2.00000
    187     -14.9410      2.00000
    188     -14.8926      2.00000
    189     -14.8853      2.00000
    190     -14.8853      2.00000
    191     -14.8522      2.00000
    192     -14.8244      2.00000
    193     -14.8244      2.00000
    194     -14.8182      2.00000
    195     -14.7416      2.00000
    196     -14.4775      2.00000
    197     -10.5853      2.00000
    198      -5.5759      2.00000
    199      -5.3462      2.00000
    200      -5.2832      2.00000
    201      -5.2832      2.00000
    202      -5.1950      2.00000
    203      -5.1616      2.00000
    204      -5.1616      2.00000
    205      -5.0316      2.00000
    206      -5.0172      2.00000
    207      -5.0172      2.00000
    208      -4.9033      2.00000
    209      -4.8420      2.00000
    210      -4.8420      2.00000
    211      -4.7291      2.00000
    212      -4.7191      2.00000
    213      -4.7191      2.00000
    214      -4.6615      2.00000
    215      -4.6615      2.00000
    216      -3.3694      2.00000
    217      -3.3638      2.00000
    218      -3.3638      2.00000
    219      -3.2871      2.00000
    220      -3.2870      2.00000
    221      -3.2870      2.00000
    222      -3.2357      2.00000
    223      -3.1547      2.00000
    224      -3.1465      2.00000
    225      -3.1465      2.00000
    226      -3.1042      2.00000
    227      -3.0167      2.00000
    228      -3.0131      2.00000
    229      -3.0131      2.00000
    230      -2.9629      2.00000
    231      -2.9629      2.00000
    232      -2.9528      2.00000
    233      -2.9173      2.00000
    234      -2.9173      2.00000
    235      -2.9133      2.00000
    236      -2.8601      2.00000
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    238      -2.8539      2.00000
    239      -2.8381      2.00000
    240      -2.8262      2.00000
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    242      -2.7940      2.00000
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    244      -2.7634      2.00000
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    256      -2.5246      2.00000
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    259      -2.4613      2.00000
    260      -2.4492      2.00000
    261      -2.4492      2.00000
    262      -2.4467      2.00000
    263      -2.3827      2.00000
    264      -2.3208      2.00000
    265      -2.3189      2.00000
    266      -2.3189      2.00000
    267      -2.2893      2.00000
    268      -2.2767      2.00000
    269      -2.2767      2.00000
    270      -2.2383      2.00000
    271      -2.2383      2.00000
    272      -2.1673      2.00000
    273      -1.7209      2.00000
    274      -1.4380      2.00000
    275      -1.3005      2.00000
    276      -1.2725      2.00000
    277      -1.1829      2.00000
    278      -1.1829      2.00000
    279      -1.1199      2.00000
    280      -1.0338      2.00000
    281      -1.0338      2.00000
    282      -1.0102      2.00000
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    285      -0.8737      2.00000
    286      -0.8701      2.00000
    287      -0.8701      2.00000
    288      -0.8170      2.00000
    289      -0.7924      2.00000
    290      -0.7924      2.00000
    291      -0.7790      2.00000
    292      -0.7530      2.00000
    293      -0.7530      2.00000
    294      -0.7249      2.00000
    295      -0.7249      2.00000
    296      -0.6882      2.00000
    297      -0.6882      2.00000
    298      -0.6366      2.00000
    299      -0.6206      2.00000
    300      -0.6206      2.00000
    301      -0.6204      2.00000
    302      -0.5791      2.00000
    303      -0.5791      2.00000
    304      -0.5358      2.00000
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    306      -0.5063      2.00000
    307      -0.5063      2.00000
    308      -0.5029      2.00000
    309      -0.4840      2.00000
    310      -0.4555      2.00000
    311      -0.4114      2.00000
    312      -0.4114      2.00000
    313      -0.3962      2.00000
    314      -0.3824      2.00000
    315      -0.3824      2.00000
    316      -0.3557      2.00000
    317      -0.3557      2.00000
    318      -0.2982      2.00000
    319      -0.2981      2.00000
    320      -0.2493      2.00000
    321      -0.2493      2.00000
    322      -0.2460      2.00000
    323      -0.2344      2.00000
    324      -0.2226      2.00000
    325      -0.2226      2.00000
    326      -0.1770      2.00000
    327      -0.1770      2.00000
    328      -0.1277      2.00000
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    330      -0.1107      2.00000
    331      -0.0940      2.00000
    332      -0.0940      2.00000
    333      -0.0565      2.00000
    334      -0.0235      2.00000
    335      -0.0150      2.00000
    336      -0.0150      2.00000
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    495       9.4648      0.00000
    496       9.4833      0.00000
    497       9.4867      0.00000
    498       9.5064      0.00000
    499       9.5193      0.00000
    500       9.5401      0.00000
    501       9.5611      0.00000
    502       9.5703      0.00000
    503       9.5737      0.00000
    504       9.5819      0.00000
    505       9.6106      0.00000
    506       9.6241      0.00000
    507       9.6362      0.00000
    508       9.6422      0.00000
    509       9.6697      0.00000
    510       9.6959      0.00000
    511       9.7144      0.00000
    512       9.7281      0.00000
    513       9.7306      0.00000
    514       9.7447      0.00000
    515       9.7611      0.00000
    516       9.7671      0.00000
    517       9.7854      0.00000
    518       9.7926      0.00000
    519       9.8175      0.00000
    520       9.8716      0.00000
    521       9.8830      0.00000
    522       9.8963      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4114      2.00000
      2     -36.4110      2.00000
      3     -36.4107      2.00000
      4     -36.3961      2.00000
      5     -36.3163      2.00000
      6     -36.2330      2.00000
      7     -36.1474      2.00000
      8     -36.1253      2.00000
      9     -36.0604      2.00000
     10     -36.0345      2.00000
     11     -35.9967      2.00000
     12     -35.9937      2.00000
     13     -35.9937      2.00000
     14     -35.9732      2.00000
     15     -35.9399      2.00000
     16     -35.8677      2.00000
     17     -35.8649      2.00000
     18     -35.8649      2.00000
     19     -35.8361      2.00000
     20     -35.7706      2.00000
     21     -35.7231      2.00000
     22     -35.6990      2.00000
     23     -35.6963      2.00000
     24     -35.6963      2.00000
     25     -35.5627      2.00000
     26     -35.5595      2.00000
     27     -35.5595      2.00000
     28     -34.9447      2.00000
     29     -34.9349      2.00000
     30     -34.9349      2.00000
     31     -18.6838      2.00000
     32     -18.6120      2.00000
     33     -18.5889      2.00000
     34     -18.5509      2.00000
     35     -18.4921      2.00000
     36     -18.4707      2.00000
     37     -18.4214      2.00000
     38     -18.3399      2.00000
     39     -18.3002      2.00000
     40     -18.2459      2.00000
     41     -18.1622      2.00000
     42     -18.1519      2.00000
     43     -18.1306      2.00000
     44     -18.1032      2.00000
     45     -18.0913      2.00000
     46     -18.0732      2.00000
     47     -18.0017      2.00000
     48     -17.9367      2.00000
     49     -17.7693      2.00000
     50     -17.7531      2.00000
     51     -17.6934      2.00000
     52     -17.6367      2.00000
     53     -17.6188      2.00000
     54     -17.5514      2.00000
     55     -17.5336      2.00000
     56     -17.5247      2.00000
     57     -17.5192      2.00000
     58     -17.4966      2.00000
     59     -17.4683      2.00000
     60     -17.4551      2.00000
     61     -17.4406      2.00000
     62     -17.4363      2.00000
     63     -17.4177      2.00000
     64     -17.3952      2.00000
     65     -17.3570      2.00000
     66     -17.3336      2.00000
     67     -17.3269      2.00000
     68     -17.3109      2.00000
     69     -17.2999      2.00000
     70     -17.2877      2.00000
     71     -17.2703      2.00000
     72     -17.2598      2.00000
     73     -17.2517      2.00000
     74     -17.2444      2.00000
     75     -17.2361      2.00000
     76     -17.2219      2.00000
     77     -17.1946      2.00000
     78     -17.1790      2.00000
     79     -17.1628      2.00000
     80     -17.1484      2.00000
     81     -17.1437      2.00000
     82     -17.1418      2.00000
     83     -17.1330      2.00000
     84     -17.0987      2.00000
     85     -17.0947      2.00000
     86     -17.0921      2.00000
     87     -17.0842      2.00000
     88     -17.0836      2.00000
     89     -17.0624      2.00000
     90     -17.0534      2.00000
     91     -17.0458      2.00000
     92     -17.0326      2.00000
     93     -17.0182      2.00000
     94     -17.0124      2.00000
     95     -17.0014      2.00000
     96     -16.9962      2.00000
     97     -16.9816      2.00000
     98     -16.9704      2.00000
     99     -16.9652      2.00000
    100     -16.9456      2.00000
    101     -16.9399      2.00000
    102     -16.9282      2.00000
    103     -16.9197      2.00000
    104     -16.9133      2.00000
    105     -16.8976      2.00000
    106     -16.8820      2.00000
    107     -16.8725      2.00000
    108     -16.8616      2.00000
    109     -16.8596      2.00000
    110     -16.8406      2.00000
    111     -16.8292      2.00000
    112     -16.8055      2.00000
    113     -16.8034      2.00000
    114     -16.7945      2.00000
    115     -16.7813      2.00000
    116     -16.7675      2.00000
    117     -16.7522      2.00000
    118     -16.7434      2.00000
    119     -16.7116      2.00000
    120     -16.6957      2.00000
    121     -16.6832      2.00000
    122     -16.6724      2.00000
    123     -16.6301      2.00000
    124     -16.6262      2.00000
    125     -16.5969      2.00000
    126     -16.5739      2.00000
    127     -16.5442      2.00000
    128     -16.4961      2.00000
    129     -16.4713      2.00000
    130     -16.3031      2.00000
    131     -16.2041      2.00000
    132     -16.2005      2.00000
    133     -16.1924      2.00000
    134     -16.1658      2.00000
    135     -16.1481      2.00000
    136     -16.0895      2.00000
    137     -15.9530      2.00000
    138     -15.9151      2.00000
    139     -15.7965      2.00000
    140     -15.7750      2.00000
    141     -15.7267      2.00000
    142     -15.6935      2.00000
    143     -15.6491      2.00000
    144     -15.6358      2.00000
    145     -15.6303      2.00000
    146     -15.6054      2.00000
    147     -15.5738      2.00000
    148     -15.5464      2.00000
    149     -15.5097      2.00000
    150     -15.4971      2.00000
    151     -15.4886      2.00000
    152     -15.4571      2.00000
    153     -15.4425      2.00000
    154     -15.4327      2.00000
    155     -15.4242      2.00000
    156     -15.3883      2.00000
    157     -15.3824      2.00000
    158     -15.3800      2.00000
    159     -15.3674      2.00000
    160     -15.3324      2.00000
    161     -15.3211      2.00000
    162     -15.3080      2.00000
    163     -15.2944      2.00000
    164     -15.2798      2.00000
    165     -15.2656      2.00000
    166     -15.2510      2.00000
    167     -15.2303      2.00000
    168     -15.1957      2.00000
    169     -15.1906      2.00000
    170     -15.1816      2.00000
    171     -15.1599      2.00000
    172     -15.1487      2.00000
    173     -15.1334      2.00000
    174     -15.1232      2.00000
    175     -15.1181      2.00000
    176     -15.0992      2.00000
    177     -15.0951      2.00000
    178     -15.0683      2.00000
    179     -15.0493      2.00000
    180     -15.0392      2.00000
    181     -15.0218      2.00000
    182     -14.9889      2.00000
    183     -14.9732      2.00000
    184     -14.9648      2.00000
    185     -14.9533      2.00000
    186     -14.9200      2.00000
    187     -14.9169      2.00000
    188     -14.8928      2.00000
    189     -14.8881      2.00000
    190     -14.8760      2.00000
    191     -14.8473      2.00000
    192     -14.8320      2.00000
    193     -14.8144      2.00000
    194     -14.8124      2.00000
    195     -14.7320      2.00000
    196     -14.4739      2.00000
    197     -10.5835      2.00000
    198      -5.4564      2.00000
    199      -5.3820      2.00000
    200      -5.2953      2.00000
    201      -5.2846      2.00000
    202      -5.1953      2.00000
    203      -5.1726      2.00000
    204      -5.1388      2.00000
    205      -5.0447      2.00000
    206      -5.0265      2.00000
    207      -4.9785      2.00000
    208      -4.8852      2.00000
    209      -4.8718      2.00000
    210      -4.8540      2.00000
    211      -4.7690      2.00000
    212      -4.7388      2.00000
    213      -4.7220      2.00000
    214      -4.6760      2.00000
    215      -4.6096      2.00000
    216      -3.5873      2.00000
    217      -3.5437      2.00000
    218      -3.3799      2.00000
    219      -3.3249      2.00000
    220      -3.2810      2.00000
    221      -3.2345      2.00000
    222      -3.2202      2.00000
    223      -3.2034      2.00000
    224      -3.1597      2.00000
    225      -3.1483      2.00000
    226      -3.1022      2.00000
    227      -3.0708      2.00000
    228      -3.0631      2.00000
    229      -3.0550      2.00000
    230      -3.0278      2.00000
    231      -3.0061      2.00000
    232      -2.9801      2.00000
    233      -2.9578      2.00000
    234      -2.9107      2.00000
    235      -2.8968      2.00000
    236      -2.8838      2.00000
    237      -2.8781      2.00000
    238      -2.8629      2.00000
    239      -2.8338      2.00000
    240      -2.8160      2.00000
    241      -2.8072      2.00000
    242      -2.7912      2.00000
    243      -2.7643      2.00000
    244      -2.7413      2.00000
    245      -2.7243      2.00000
    246      -2.7204      2.00000
    247      -2.7000      2.00000
    248      -2.6873      2.00000
    249      -2.6718      2.00000
    250      -2.6489      2.00000
    251      -2.6255      2.00000
    252      -2.5926      2.00000
    253      -2.5732      2.00000
    254      -2.5723      2.00000
    255      -2.5500      2.00000
    256      -2.5144      2.00000
    257      -2.4982      2.00000
    258      -2.4620      2.00000
    259      -2.4466      2.00000
    260      -2.4339      2.00000
    261      -2.4227      2.00000
    262      -2.4042      2.00000
    263      -2.3446      2.00000
    264      -2.3180      2.00000
    265      -2.2988      2.00000
    266      -2.2861      2.00000
    267      -2.2690      2.00000
    268      -2.2424      2.00000
    269      -2.2239      2.00000
    270      -2.1828      2.00000
    271      -2.1301      2.00000
    272      -2.1055      2.00000
    273      -1.7163      2.00000
    274      -1.3240      2.00000
    275      -1.2495      2.00000
    276      -1.1963      2.00000
    277      -1.1590      2.00000
    278      -1.1305      2.00000
    279      -1.1145      2.00000
    280      -1.0413      2.00000
    281      -0.9924      2.00000
    282      -0.9668      2.00000
    283      -0.9561      2.00000
    284      -0.9166      2.00000
    285      -0.8803      2.00000
    286      -0.8670      2.00000
    287      -0.8387      2.00000
    288      -0.8281      2.00000
    289      -0.8115      2.00000
    290      -0.7960      2.00000
    291      -0.7869      2.00000
    292      -0.7670      2.00000
    293      -0.7516      2.00000
    294      -0.7397      2.00000
    295      -0.7089      2.00000
    296      -0.6907      2.00000
    297      -0.6880      2.00000
    298      -0.6595      2.00000
    299      -0.6479      2.00000
    300      -0.6174      2.00000
    301      -0.5926      2.00000
    302      -0.5835      2.00000
    303      -0.5544      2.00000
    304      -0.5441      2.00000
    305      -0.5297      2.00000
    306      -0.5137      2.00000
    307      -0.4886      2.00000
    308      -0.4807      2.00000
    309      -0.4598      2.00000
    310      -0.4356      2.00000
    311      -0.4279      2.00000
    312      -0.4179      2.00000
    313      -0.4065      2.00000
    314      -0.3854      2.00000
    315      -0.3639      2.00000
    316      -0.3617      2.00000
    317      -0.3445      2.00000
    318      -0.3279      2.00000
    319      -0.3178      2.00000
    320      -0.3099      2.00000
    321      -0.2875      2.00000
    322      -0.2467      2.00000
    323      -0.2320      2.00000
    324      -0.2261      2.00000
    325      -0.2164      2.00000
    326      -0.2045      2.00000
    327      -0.2030      2.00000
    328      -0.1810      2.00000
    329      -0.1680      2.00000
    330      -0.1348      2.00000
    331      -0.1060      2.00000
    332      -0.0979      2.00000
    333      -0.0876      2.00000
    334      -0.0812      2.00000
    335      -0.0511      2.00000
    336      -0.0379      2.00000
    337      -0.0180      2.00000
    338       0.0043      2.00000
    339       0.0347      2.00000
    340       0.0396      2.00000
    341       0.0642      2.00000
    342       0.0805      2.00000
    343       0.0990      2.00000
    344       0.1306      2.00000
    345       0.1625      2.00000
    346       0.1718      2.00000
    347       0.1862      2.00000
    348       0.2077      2.00000
    349       0.2407      2.00000
    350       0.2728      2.00000
    351       0.2896      2.00000
    352       0.3073      2.00000
    353       0.3327      2.00000
    354       0.3637      2.00000
    355       0.4164      2.00000
    356       0.4351      2.00000
    357       0.4690      2.00000
    358       0.4844      2.00000
    359       0.5296      2.00000
    360       0.5727      2.00000
    361       0.5926      2.00000
    362       0.5973      2.00000
    363       0.6239      2.00000
    364       0.6661      2.00000
    365       0.6825      2.00000
    366       0.7151      2.00000
    367       0.7725      2.00000
    368       0.8146      2.00000
    369       0.8518      2.00000
    370       0.8830      2.00000
    371       0.9107      2.00000
    372       0.9385      2.00000
    373       0.9522      2.00000
    374       0.9771      2.00000
    375       1.0074      2.00000
    376       1.0122      2.00000
    377       1.0227      2.00000
    378       1.0458      2.00000
    379       1.0595      2.00000
    380       1.0831      2.00000
    381       1.0934      2.00000
    382       1.1143      2.00000
    383       1.1257      2.00000
    384       1.1536      2.00000
    385       1.1587      2.00000
    386       1.1716      2.00000
    387       1.1822      2.00000
    388       1.2085      2.00000
    389       1.2364      2.00000
    390       1.2425      2.00000
    391       1.2592      2.00000
    392       1.2706      2.00000
    393       1.3057      2.00000
    394       1.3213      2.00000
    395       1.3352      2.00000
    396       1.3399      2.00000
    397       1.3529      2.00000
    398       1.3658      2.00000
    399       1.4023      2.00000
    400       1.4081      2.00000
    401       1.4147      2.00000
    402       1.4317      2.00000
    403       1.4385      2.00000
    404       1.4492      2.00000
    405       1.4608      2.00000
    406       1.4970      2.00000
    407       1.5031      2.00000
    408       1.5298      2.00000
    409       1.5482      2.00000
    410       1.5571      2.00000
    411       1.5740      2.00000
    412       1.5826      2.00000
    413       1.6152      2.00000
    414       1.6389      2.00000
    415       1.6691      2.00000
    416       1.6827      2.00000
    417       1.6902      2.00000
    418       1.7095      2.00000
    419       1.7326      2.00000
    420       1.7829      2.00000
    421       1.8002      2.00000
    422       1.8563      2.00000
    423       1.8710      2.00000
    424       1.9457      2.00000
    425       1.9608      2.00000
    426       3.0428      2.00000
    427       3.0936      2.00000
    428       3.3042      2.00000
    429       6.3138      0.00000
    430       7.7433      0.00000
    431       7.7605      0.00000
    432       7.9435      0.00000
    433       8.0241      0.00000
    434       8.1217      0.00000
    435       8.1710      0.00000
    436       8.2106      0.00000
    437       8.3211      0.00000
    438       8.3462      0.00000
    439       8.3775      0.00000
    440       8.3940      0.00000
    441       8.4225      0.00000
    442       8.4781      0.00000
    443       8.4976      0.00000
    444       8.5241      0.00000
    445       8.5852      0.00000
    446       8.5922      0.00000
    447       8.6245      0.00000
    448       8.6386      0.00000
    449       8.6497      0.00000
    450       8.7022      0.00000
    451       8.7245      0.00000
    452       8.7477      0.00000
    453       8.7737      0.00000
    454       8.7881      0.00000
    455       8.7952      0.00000
    456       8.8130      0.00000
    457       8.8447      0.00000
    458       8.8625      0.00000
    459       8.8712      0.00000
    460       8.9102      0.00000
    461       8.9351      0.00000
    462       8.9480      0.00000
    463       8.9562      0.00000
    464       8.9807      0.00000
    465       8.9886      0.00000
    466       9.0037      0.00000
    467       9.0337      0.00000
    468       9.0486      0.00000
    469       9.0763      0.00000
    470       9.0838      0.00000
    471       9.0935      0.00000
    472       9.1116      0.00000
    473       9.1250      0.00000
    474       9.1662      0.00000
    475       9.1792      0.00000
    476       9.1878      0.00000
    477       9.1915      0.00000
    478       9.2007      0.00000
    479       9.2226      0.00000
    480       9.2347      0.00000
    481       9.2541      0.00000
    482       9.2586      0.00000
    483       9.2747      0.00000
    484       9.2886      0.00000
    485       9.3174      0.00000
    486       9.3344      0.00000
    487       9.3421      0.00000
    488       9.3471      0.00000
    489       9.3557      0.00000
    490       9.3647      0.00000
    491       9.3790      0.00000
    492       9.4072      0.00000
    493       9.4364      0.00000
    494       9.4557      0.00000
    495       9.4648      0.00000
    496       9.4833      0.00000
    497       9.4867      0.00000
    498       9.5064      0.00000
    499       9.5192      0.00000
    500       9.5401      0.00000
    501       9.5611      0.00000
    502       9.5703      0.00000
    503       9.5737      0.00000
    504       9.5819      0.00000
    505       9.6107      0.00000
    506       9.6242      0.00000
    507       9.6363      0.00000
    508       9.6423      0.00000
    509       9.6699      0.00000
    510       9.6957      0.00000
    511       9.7147      0.00000
    512       9.7286      0.00000
    513       9.7311      0.00000
    514       9.7451      0.00000
    515       9.7623      0.00000
    516       9.7690      0.00000
    517       9.7865      0.00000
    518       9.7946      0.00000
    519       9.8269      0.00000
    520       9.8710      0.00000
    521       9.8769      0.00000
    522       9.9084      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
 12.391 -15.094   0.022  -0.067  -0.044  -0.028   0.084   0.055
-15.094  18.406  -0.029   0.085   0.056   0.036  -0.108  -0.070
  0.022  -0.029  -8.587   0.026   0.020  10.336  -0.034  -0.027
 -0.067   0.085   0.026  -8.664  -0.053  -0.034  10.440   0.071
 -0.044   0.056   0.020  -0.053  -8.619  -0.027   0.071  10.379
 -0.028   0.036  10.336  -0.034  -0.027 -12.293   0.046   0.036
  0.084  -0.108  -0.034  10.440   0.071   0.046 -12.433  -0.096
  0.055  -0.070  -0.027   0.071  10.379   0.036  -0.096 -12.351
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.084   0.254   0.167  -0.036   0.112   0.073
  0.522   0.138  -0.079   0.237   0.156  -0.020   0.061   0.040
 -0.084  -0.079   2.210  -0.037  -0.044   0.262  -0.036  -0.031
  0.254   0.237  -0.037   2.379   0.113  -0.036   0.378   0.080
  0.167   0.156  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.036  -0.020   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.112   0.061  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.26: 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  3115.06644  3115.06644  3115.06644
  Ewald  -16559.98097-16559.97522-15420.48160    -0.00580    -0.00683    -0.00559
  Hartree  5711.83299  5711.83651  6330.85998    -0.00340    -0.00317    -0.00218
  E(xc)   -4016.76687 -4016.76699 -4012.68285    -0.00013    -0.00001    -0.00001
  Local   -2265.99585 -2266.00807 -3982.14033     0.00637     0.00964     0.00766
  n-local -2153.24888 -2153.24850 -2165.70779     0.00079    -0.00013    -0.00013
  augment  1155.43273  1155.43491  1157.95597     0.00145     0.00004     0.00000
  Kinetic 14970.51949 14970.51847 14933.66242    -0.00037     0.00046     0.00034
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.14092   -43.14245   -43.46775    -0.00110     0.00001     0.00010
  in kB     -42.18634   -42.18784   -42.50594    -0.00107     0.00001     0.00010
  external pressure =      -42.29 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.942E+02 0.609E+01 0.943E+02   -.112E+03 0.306E+01 -.122E+03   0.178E+02 -.915E+01 0.274E+02   -.858E-03 -.198E-03 -.754E-04
   0.148E+03 0.923E+01 0.579E+02   -.167E+03 -.696E-01 -.844E+02   0.185E+02 -.917E+01 0.265E+02   -.315E-03 0.331E-04 0.663E-06
   0.975E+02 0.673E+01 0.140E+03   -.116E+03 0.177E+01 -.167E+03   0.183E+02 -.851E+01 0.274E+02   -.922E-03 -.592E-04 -.583E-03
   -.117E+03 -.112E+02 -.134E+03   0.133E+03 0.337E+00 0.161E+03   -.166E+02 0.108E+02 -.270E+02   0.576E-03 0.185E-03 -.670E-04
   -.102E+03 -.105E+02 -.711E+02   0.121E+03 0.188E+01 0.979E+02   -.189E+02 0.859E+01 -.268E+02   0.768E-03 0.236E-03 0.485E-03
   -.886E+02 0.251E+00 -.103E+03   0.105E+03 -.109E+02 0.129E+03   -.163E+02 0.107E+02 -.268E+02   0.872E-03 0.141E-03 0.193E-03
   -.524E+02 0.785E+02 0.943E+02   0.533E+02 -.985E+02 -.122E+03   -.983E+00 0.200E+02 0.274E+02   0.601E-03 -.647E-03 -.764E-04
   -.821E+02 0.124E+03 0.579E+02   0.834E+02 -.144E+03 -.844E+02   -.132E+01 0.206E+02 0.265E+02   0.127E-03 -.290E-03 -.167E-05
   -.546E+02 0.811E+02 0.140E+03   0.564E+02 -.101E+03 -.167E+03   -.180E+01 0.201E+02 0.274E+02   0.511E-03 -.769E-03 -.580E-03
   0.680E+02 -.954E+02 -.134E+03   -.669E+02 0.115E+03 0.161E+03   -.110E+01 -.198E+02 -.270E+02   -.448E-03 0.409E-03 -.669E-04
   0.599E+02 -.828E+02 -.711E+02   -.619E+02 0.103E+03 0.979E+02   0.201E+01 -.207E+02 -.268E+02   -.589E-03 0.548E-03 0.484E-03
   0.441E+02 -.768E+02 -.103E+03   -.429E+02 0.963E+02 0.129E+03   -.112E+01 -.194E+02 -.268E+02   -.558E-03 0.686E-03 0.191E-03
   -.418E+02 -.846E+02 0.943E+02   0.586E+02 0.954E+02 -.122E+03   -.168E+02 -.109E+02 0.274E+02   0.259E-03 0.845E-03 -.783E-04
   -.661E+02 -.133E+03 0.579E+02   0.833E+02 0.144E+03 -.844E+02   -.172E+02 -.114E+02 0.265E+02   0.187E-03 0.254E-03 0.907E-07
   -.429E+02 -.878E+02 0.140E+03   0.594E+02 0.994E+02 -.167E+03   -.165E+02 -.116E+02 0.274E+02   0.412E-03 0.827E-03 -.582E-03
   0.486E+02 0.107E+03 -.134E+03   -.663E+02 -.115E+03 0.161E+03   0.177E+02 0.893E+01 -.270E+02   -.130E-03 -.593E-03 -.649E-04
   0.417E+02 0.932E+02 -.711E+02   -.586E+02 -.105E+03 0.979E+02   0.169E+02 0.121E+02 -.268E+02   -.177E-03 -.784E-03 0.482E-03
   0.445E+02 0.766E+02 -.103E+03   -.619E+02 -.853E+02 0.129E+03   0.174E+02 0.875E+01 -.268E+02   -.315E-03 -.826E-03 0.192E-03
   -.967E+02 -.950E+01 0.732E+02   0.115E+03 0.686E+00 -.100E+03   -.180E+02 0.881E+01 0.273E+02   0.901E-03 0.133E-03 -.525E-03
   -.114E+03 -.825E+01 0.114E+03   0.130E+03 -.311E+01 -.140E+03   -.153E+02 0.114E+02 0.254E+02   0.353E-03 0.209E-03 0.564E-03
   -.910E+02 -.701E+01 0.118E+03   0.109E+03 -.211E+01 -.146E+03   -.176E+02 0.912E+01 0.275E+02   0.922E-03 0.137E-03 -.646E-03
   0.878E+02 -.180E+01 -.124E+03   -.104E+03 0.127E+02 0.151E+03   0.161E+02 -.109E+02 -.268E+02   -.925E-03 -.192E-03 0.200E-03
   0.139E+03 0.134E+02 -.917E+02   -.156E+03 -.381E+01 0.121E+03   0.178E+02 -.955E+01 -.292E+02   -.326E-03 0.141E-03 0.628E-03
   0.820E+02 -.445E+01 -.804E+02   -.972E+02 0.158E+02 0.108E+03   0.151E+02 -.114E+02 -.273E+02   -.877E-03 -.261E-03 -.508E-03
   0.566E+02 -.790E+02 0.732E+02   -.579E+02 0.989E+02 -.100E+03   0.135E+01 -.200E+02 0.273E+02   -.565E-03 0.717E-03 -.521E-03
   0.643E+02 -.949E+02 0.114E+03   -.621E+02 0.114E+03 -.140E+03   -.217E+01 -.190E+02 0.254E+02   -.359E-03 0.204E-03 0.563E-03
   0.516E+02 -.753E+02 0.118E+03   -.525E+02 0.951E+02 -.146E+03   0.917E+00 -.198E+02 0.275E+02   -.580E-03 0.731E-03 -.647E-03
   -.423E+02 0.770E+02 -.124E+03   0.410E+02 -.963E+02 0.151E+03   0.137E+01 0.193E+02 -.268E+02   0.629E-03 -.709E-03 0.201E-03
   -.809E+02 0.113E+03 -.917E+02   0.815E+02 -.133E+03 0.121E+03   -.609E+00 0.202E+02 -.292E+02   0.401E-04 -.352E-03 0.627E-03
   -.372E+02 0.733E+02 -.804E+02   0.349E+02 -.921E+02 0.108E+03   0.229E+01 0.188E+02 -.273E+02   0.665E-03 -.628E-03 -.508E-03
   0.401E+02 0.885E+02 0.732E+02   -.567E+02 -.996E+02 -.100E+03   0.166E+02 0.111E+02 0.273E+02   -.337E-03 -.850E-03 -.524E-03
   0.500E+02 0.103E+03 0.114E+03   -.675E+02 -.111E+03 -.140E+03   0.175E+02 0.760E+01 0.254E+02   0.491E-05 -.413E-03 0.563E-03
   0.394E+02 0.823E+02 0.118E+03   -.561E+02 -.930E+02 -.146E+03   0.167E+02 0.107E+02 0.275E+02   -.343E-03 -.868E-03 -.648E-03
   -.455E+02 -.752E+02 -.124E+03   0.629E+02 0.836E+02 0.151E+03   -.174E+02 -.849E+01 -.268E+02   0.297E-03 0.899E-03 0.201E-03
   -.577E+02 -.127E+03 -.917E+02   0.749E+02 0.137E+03 0.121E+03   -.172E+02 -.106E+02 -.292E+02   0.286E-03 0.210E-03 0.629E-03
   -.449E+02 -.688E+02 -.804E+02   0.623E+02 0.762E+02 0.108E+03   -.174E+02 -.742E+01 -.273E+02   0.212E-03 0.891E-03 -.509E-03
   -.638E+02 -.250E+02 -.146E+02   0.896E+02 0.442E+02 0.146E+02   -.257E+02 -.192E+02 -.167E-01   -.751E-04 -.510E-03 0.112E-03
   -.560E+02 -.175E+02 -.116E+02   0.802E+02 0.391E+02 0.122E+02   -.242E+02 -.217E+02 -.563E+00   -.258E-03 -.526E-03 0.256E-03
   -.632E+02 -.199E+02 0.223E+02   0.889E+02 0.386E+02 -.218E+02   -.257E+02 -.187E+02 -.573E+00   -.116E-03 -.539E-03 -.428E-03
   0.657E+02 0.215E+02 -.330E+02   -.914E+02 -.408E+02 0.329E+02   0.257E+02 0.193E+02 0.930E-01   0.197E-03 0.492E-03 -.175E-03
   0.672E+02 0.145E+02 0.280E+02   -.932E+02 -.330E+02 -.287E+02   0.260E+02 0.185E+02 0.724E+00   0.363E-04 0.250E-03 0.382E-03
   0.632E+02 0.263E+02 0.760E+01   -.889E+02 -.458E+02 -.777E+01   0.257E+02 0.195E+02 0.168E+00   0.193E-03 0.606E-03 -.202E-03
   0.535E+02 -.428E+02 -.146E+02   -.831E+02 0.554E+02 0.146E+02   0.295E+02 -.127E+02 -.168E-01   0.476E-03 0.191E-03 0.111E-03
   0.431E+02 -.398E+02 -.116E+02   -.740E+02 0.499E+02 0.122E+02   0.309E+02 -.101E+02 -.563E+00   0.584E-03 0.370E-04 0.256E-03
   0.488E+02 -.448E+02 0.223E+02   -.779E+02 0.577E+02 -.218E+02   0.290E+02 -.129E+02 -.573E+00   0.524E-03 0.170E-03 -.428E-03
   -.515E+02 0.462E+02 -.330E+02   0.810E+02 -.588E+02 0.329E+02   -.296E+02 0.126E+02 0.931E-01   -.527E-03 -.770E-04 -.176E-03
   -.461E+02 0.509E+02 0.280E+02   0.752E+02 -.642E+02 -.287E+02   -.290E+02 0.133E+02 0.724E+00   -.234E-03 -.912E-04 0.381E-03
   -.543E+02 0.416E+02 0.760E+01   0.841E+02 -.541E+02 -.777E+01   -.298E+02 0.125E+02 0.168E+00   -.619E-03 -.136E-03 -.202E-03
   0.103E+02 0.678E+02 -.146E+02   -.647E+01 -.997E+02 0.146E+02   -.380E+01 0.319E+02 -.167E-01   -.402E-03 0.320E-03 0.112E-03
   0.129E+02 0.572E+02 -.116E+02   -.618E+01 -.890E+02 0.122E+02   -.667E+01 0.318E+02 -.563E+00   -.327E-03 0.488E-03 0.256E-03
   0.144E+02 0.647E+02 0.223E+02   -.110E+02 -.963E+02 -.218E+02   -.335E+01 0.316E+02 -.573E+00   -.408E-03 0.369E-03 -.428E-03
   -.142E+02 -.677E+02 -.330E+02   0.104E+02 0.996E+02 0.329E+02   0.385E+01 -.319E+02 0.931E-01   0.328E-03 -.418E-03 -.176E-03
   -.210E+02 -.654E+02 0.280E+02   0.180E+02 0.972E+02 -.287E+02   0.299E+01 -.318E+02 0.724E+00   0.195E-03 -.156E-03 0.381E-03
   -.885E+01 -.679E+02 0.760E+01   0.482E+01 0.999E+02 -.777E+01   0.403E+01 -.320E+02 0.168E+00   0.428E-03 -.469E-03 -.202E-03
   -.858E+02 0.114E+02 -.119E+02   0.114E+03 0.353E+01 0.110E+02   -.285E+02 -.149E+02 0.898E+00   -.120E-03 -.309E-03 0.201E-03
   -.706E+02 -.566E+01 -.643E+01   0.967E+02 0.216E+02 0.580E+01   -.261E+02 -.160E+02 0.629E+00   0.997E-04 0.131E-03 0.306E-03
   -.884E+02 0.117E+02 0.329E+02   0.117E+03 0.283E+01 -.348E+02   -.288E+02 -.145E+02 0.185E+01   -.112E-03 -.250E-03 -.372E-03
   0.872E+02 -.152E+02 -.256E+02   -.116E+03 0.128E+00 0.245E+02   0.283E+02 0.151E+02 0.114E+01   0.125E-03 0.226E-03 -.193E-03
   0.106E+03 -.329E+02 0.149E+02   -.136E+03 0.185E+02 -.127E+02   0.304E+02 0.144E+02 -.223E+01   0.412E-04 0.202E-03 0.379E-03
   0.853E+02 -.129E+02 0.797E+01   -.114E+03 -.196E+01 -.862E+01   0.283E+02 0.149E+02 0.651E+00   0.143E-03 0.240E-03 -.166E-03
   0.331E+02 -.800E+02 -.119E+02   -.602E+02 0.972E+02 0.110E+02   0.271E+02 -.172E+02 0.899E+00   0.329E-03 0.461E-04 0.201E-03
   0.402E+02 -.584E+02 -.642E+01   -.671E+02 0.730E+02 0.579E+01   0.269E+02 -.146E+02 0.630E+00   -.164E-03 0.213E-04 0.306E-03
   0.341E+02 -.824E+02 0.329E+02   -.610E+02 0.100E+03 -.348E+02   0.269E+02 -.177E+02 0.185E+01   0.271E-03 0.291E-04 -.373E-03
   -.304E+02 0.831E+02 -.256E+02   0.576E+02 -.100E+03 0.245E+02   -.272E+02 0.170E+02 0.114E+01   -.258E-03 -.308E-05 -.192E-03
   -.243E+02 0.108E+03 0.149E+02   0.520E+02 -.127E+03 -.127E+02   -.277E+02 0.191E+02 -.223E+01   -.197E-03 -.626E-04 0.379E-03
   -.315E+02 0.803E+02 0.797E+01   0.585E+02 -.974E+02 -.862E+01   -.270E+02 0.171E+02 0.651E+00   -.279E-03 0.481E-05 -.165E-03
   0.528E+02 0.686E+02 -.119E+02   -.541E+02 -.101E+03 0.110E+02   0.133E+01 0.321E+02 0.899E+00   -.207E-03 0.257E-03 0.200E-03
   0.304E+02 0.640E+02 -.643E+01   -.296E+02 -.946E+02 0.579E+01   -.783E+00 0.306E+02 0.629E+00   0.620E-04 -.154E-03 0.307E-03
   0.543E+02 0.707E+02 0.329E+02   -.561E+02 -.103E+03 -.348E+02   0.184E+01 0.322E+02 0.185E+01   -.160E-03 0.223E-03 -.372E-03
   -.568E+02 -.679E+02 -.256E+02   0.579E+02 0.100E+03 0.245E+02   -.110E+01 -.321E+02 0.114E+01   0.132E-03 -.221E-03 -.193E-03
   -.814E+02 -.751E+02 0.149E+02   0.841E+02 0.109E+03 -.127E+02   -.272E+01 -.335E+02 -.223E+01   0.154E-03 -.140E-03 0.380E-03
   -.538E+02 -.674E+02 0.797E+01   0.551E+02 0.994E+02 -.862E+01   -.129E+01 -.319E+02 0.651E+00   0.135E-03 -.244E-03 -.165E-03
   -.413E-03 -.708E-03 0.110E+02   0.414E-03 0.720E-03 -.439E+02   -.142E-06 -.122E-04 0.329E+02   -.189E-05 0.150E-05 0.105E-03
   0.495E-04 0.141E-03 0.795E+02   -.806E-04 -.146E-03 -.809E+02   0.275E-04 0.339E-05 0.139E+01   0.365E-05 -.662E-07 0.120E-02
   -.948E-04 -.908E-03 0.570E+02   -.928E-04 0.884E-03 -.896E+02   0.190E-03 0.264E-04 0.327E+02   0.112E-06 -.729E-06 -.528E-03
   0.406E-03 0.471E-03 -.393E+02   -.377E-03 -.440E-03 0.586E+01   -.350E-04 -.329E-04 0.334E+02   0.268E-05 0.998E-06 -.503E-03
   0.109E-03 0.220E-03 0.262E+02   -.150E-03 -.128E-03 -.590E+02   0.410E-04 -.916E-04 0.328E+02   0.287E-06 -.664E-06 -.196E-03
   0.107E+03 0.487E+02 -.277E+02   -.105E+03 -.494E+02 0.274E+02   -.198E+01 0.724E+00 0.363E+00   -.837E-03 -.127E-02 0.309E-03
   0.150E+03 0.187E+03 -.670E+01   -.147E+03 -.185E+03 0.750E+01   -.323E+01 -.250E+01 -.803E+00   0.193E-03 -.577E-03 0.453E-03
   0.108E+03 0.487E+02 0.496E+02   -.106E+03 -.498E+02 -.497E+02   -.198E+01 0.110E+01 0.666E-01   -.813E-03 -.144E-02 -.734E-03
   -.117E+03 -.588E+02 -.731E+02   0.115E+03 0.596E+02 0.728E+02   0.186E+01 -.766E+00 0.299E+00   0.547E-03 0.118E-02 -.860E-03
   -.106E+03 -.291E+02 0.695E+02   0.106E+03 0.330E+02 -.693E+02   -.413E-02 -.392E+01 -.274E+00   0.564E-03 0.533E-03 0.139E-02
   -.106E+03 -.488E+02 0.753E+01   0.104E+03 0.494E+02 -.781E+01   0.196E+01 -.617E+00 0.282E+00   0.688E-03 0.148E-02 -.306E-03
   -.957E+02 0.684E+02 -.277E+02   0.954E+02 -.663E+02 0.274E+02   0.361E+00 -.207E+01 0.363E+00   0.152E-02 -.865E-04 0.309E-03
   -.237E+03 0.363E+02 -.670E+01   0.234E+03 -.348E+02 0.750E+01   0.378E+01 -.155E+01 -.803E+00   0.405E-03 0.457E-03 0.450E-03
   -.964E+02 0.696E+02 0.496E+02   0.963E+02 -.673E+02 -.497E+02   0.392E-01 -.227E+01 0.666E-01   0.165E-02 0.142E-04 -.735E-03
   0.109E+03 -.720E+02 -.731E+02   -.109E+03 0.700E+02 0.728E+02   -.266E+00 0.199E+01 0.299E+00   -.130E-02 -.118E-03 -.857E-03
   0.782E+02 -.772E+02 0.695E+02   -.816E+02 0.752E+02 -.693E+02   0.339E+01 0.195E+01 -.274E+00   -.745E-03 0.218E-03 0.139E-02
   0.951E+02 -.673E+02 0.753E+01   -.947E+02 0.652E+02 -.781E+01   -.447E+00 0.201E+01 0.282E+00   -.162E-02 -.144E-03 -.308E-03
   -.114E+02 -.117E+03 -.277E+02   0.975E+01 0.116E+03 0.274E+02   0.162E+01 0.135E+01 0.363E+00   -.686E-03 0.136E-02 0.307E-03
   0.872E+02 -.224E+03 -.670E+01   -.867E+02 0.220E+03 0.750E+01   -.546E+00 0.405E+01 -.803E+00   -.595E-03 0.124E-03 0.454E-03
   -.121E+02 -.118E+03 0.496E+02   0.101E+02 0.117E+03 -.497E+02   0.195E+01 0.117E+01 0.666E-01   -.839E-03 0.142E-02 -.738E-03
   0.758E+01 0.131E+03 -.731E+02   -.598E+01 -.130E+03 0.728E+02   -.159E+01 -.123E+01 0.299E+00   0.749E-03 -.106E-02 -.859E-03
   0.277E+02 0.106E+03 0.695E+02   -.243E+02 -.108E+03 -.693E+02   -.339E+01 0.196E+01 -.274E+00   0.185E-03 -.755E-03 0.138E-02
   0.107E+02 0.116E+03 0.753E+01   -.916E+01 -.115E+03 -.781E+01   -.152E+01 -.139E+01 0.282E+00   0.936E-03 -.133E-02 -.308E-03
   -.495E-03 -.209E-03 -.981E+02   0.480E-03 0.225E-03 0.978E+02   0.206E-04 -.678E-05 0.279E+00   -.137E-05 -.589E-06 -.459E-03
   0.117E-02 0.289E-02 -.184E+02   -.116E-02 -.286E-02 0.181E+02   -.130E-04 -.348E-04 0.227E+00   0.900E-06 0.324E-05 -.227E-03
   0.132E-02 0.156E-02 -.710E+02   -.131E-02 -.154E-02 0.706E+02   -.138E-04 -.143E-04 0.412E+00   0.108E-05 0.155E-05 0.145E-03
   -.190E-02 -.537E-03 -.462E+01   0.185E-02 0.538E-03 0.418E+01   0.485E-04 -.439E-05 0.441E+00   0.120E-05 0.992E-06 0.921E-03
   0.513E-04 0.113E-03 0.928E+02   -.315E-04 -.113E-03 -.930E+02   -.151E-04 -.387E-05 0.270E+00   -.234E-05 0.828E-06 -.310E-03
   -.948E-03 -.160E-02 0.335E+02   0.949E-03 0.159E-02 -.343E+02   0.327E-05 0.163E-04 0.773E+00   -.334E-06 -.301E-05 0.241E-03
   -.850E-03 -.961E-03 -.101E+03   0.847E-03 0.953E-03 0.101E+03   0.107E-05 0.861E-05 0.257E+00   0.224E-05 -.332E-05 -.217E-03
   0.180E-02 0.206E-02 0.525E+01   -.178E-02 -.204E-02 -.309E+01   -.191E-04 -.187E-04 -.216E+01   -.349E-05 -.806E-06 0.371E-03
   -.438E-03 0.165E-02 -.253E+02   0.446E-03 -.161E-02 0.253E+02   -.948E-05 -.430E-04 0.146E-01   -.292E-07 -.132E-05 -.107E-02
   0.196E-02 0.114E-02 0.692E+01   -.192E-02 -.113E-02 -.750E+01   -.399E-04 -.128E-04 0.581E+00   0.947E-06 0.210E-05 -.301E-04
   0.103E-03 -.109E-02 0.106E+03   -.110E-03 0.106E-02 -.105E+03   0.438E-05 0.240E-04 -.160E+01   -.646E-06 -.906E-06 0.131E-02
   0.157E-02 0.206E-02 0.740E+02   -.156E-02 -.204E-02 -.744E+02   -.212E-04 -.223E-04 0.412E+00   0.812E-06 0.180E-05 -.752E-03
   0.936E+01 0.409E+02 -.114E+02   -.104E+02 -.401E+02 0.113E+02   0.106E+01 -.764E+00 0.125E+00   -.105E-02 0.147E-03 0.160E-03
   0.384E+02 0.314E+02 -.815E+01   -.406E+02 -.308E+02 0.884E+01   0.218E+01 -.606E+00 -.690E+00   -.329E-03 0.614E-03 0.394E-03
   0.832E+01 0.392E+02 0.237E+02   -.951E+01 -.382E+02 -.238E+02   0.119E+01 -.932E+00 0.914E-01   -.104E-02 0.182E-03 -.644E-03
   -.151E+02 -.443E+02 -.252E+02   0.161E+02 0.436E+02 0.252E+02   -.102E+01 0.754E+00 -.886E-01   0.982E-03 -.290E-03 -.353E-03
   -.141E+02 -.494E+02 0.200E+02   0.143E+02 0.485E+02 -.194E+02   -.208E+00 0.827E+00 -.586E+00   0.619E-03 -.274E-04 0.534E-03
   -.976E+01 -.412E+02 0.649E+01   0.108E+02 0.406E+02 -.660E+01   -.109E+01 0.637E+00 0.111E+00   0.111E-02 -.323E-03 -.232E-03
   -.401E+02 -.123E+02 -.114E+02   0.399E+02 0.110E+02 0.113E+02   0.132E+00 0.130E+01 0.125E+00   0.399E-03 -.988E-03 0.162E-03
   -.464E+02 0.175E+02 -.815E+01   0.470E+02 -.197E+02 0.884E+01   -.567E+00 0.219E+01 -.690E+00   -.367E-03 -.592E-03 0.392E-03
   -.381E+02 -.124E+02 0.237E+02   0.379E+02 0.109E+02 -.238E+02   0.210E+00 0.150E+01 0.914E-01   0.359E-03 -.991E-03 -.641E-03
   0.460E+02 0.908E+01 -.252E+02   -.458E+02 -.783E+01 0.252E+02   -.143E+00 -.126E+01 -.886E-01   -.242E-03 0.995E-03 -.352E-03
   0.498E+02 0.125E+02 0.200E+02   -.492E+02 -.119E+02 -.194E+02   -.612E+00 -.594E+00 -.586E+00   -.289E-03 0.554E-03 0.532E-03
   0.406E+02 0.122E+02 0.649E+01   -.406E+02 -.109E+02 -.660E+01   -.653E-02 -.126E+01 0.111E+00   -.275E-03 0.113E-02 -.232E-03
   0.307E+02 -.285E+02 -.114E+02   -.295E+02 0.291E+02 0.113E+02   -.119E+01 -.535E+00 0.125E+00   0.653E-03 0.836E-03 0.159E-03
   0.803E+01 -.489E+02 -.815E+01   -.642E+01 0.505E+02 0.884E+01   -.162E+01 -.159E+01 -.690E+00   0.696E-03 -.238E-04 0.395E-03
   0.298E+02 -.268E+02 0.237E+02   -.284E+02 0.273E+02 -.238E+02   -.140E+01 -.568E+00 0.915E-01   0.678E-03 0.809E-03 -.645E-03
   -.308E+02 0.353E+02 -.252E+02   0.297E+02 -.358E+02 0.252E+02   0.116E+01 0.506E+00 -.886E-01   -.744E-03 -.708E-03 -.352E-03
   -.357E+02 0.368E+02 0.200E+02   0.349E+02 -.366E+02 -.194E+02   0.820E+00 -.234E+00 -.586E+00   -.333E-03 -.525E-03 0.529E-03
   -.308E+02 0.291E+02 0.649E+01   0.297E+02 -.297E+02 -.660E+01   0.110E+01 0.626E+00 0.111E+00   -.838E-03 -.803E-03 -.233E-03
   0.135E-04 0.113E-03 -.956E+02   -.182E-04 -.127E-03 0.103E+03   0.337E-05 0.142E-04 -.787E+01   0.389E-06 0.224E-06 -.724E-04
   -.113E-03 0.171E-03 -.759E+02   0.123E-03 -.191E-03 0.838E+02   -.971E-05 0.224E-04 -.787E+01   -.868E-07 -.142E-07 0.147E-04
   0.275E-04 -.906E-04 -.783E+02   -.279E-04 0.949E-04 0.862E+02   0.318E-05 -.423E-05 -.787E+01   -.147E-06 0.271E-06 -.183E-05
   -.259E-03 -.183E-03 -.687E+02   0.294E-03 0.193E-03 0.766E+02   -.369E-04 -.849E-05 -.790E+01   0.432E-08 -.767E-07 -.133E-03
 -----------------------------------------------------------------------------------------------
   -.505E-03 0.158E-03 -.994E+02   -.108E-12 0.976E-13 -.426E-13   0.508E-03 -.237E-03 0.994E+02   -.128E-04 -.916E-05 -.596E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82929      0.67578      0.42956         0.000429     -0.003052      0.001714
      2.65482      0.65602      7.33494        -0.004080     -0.004985      0.000763
      2.78552      0.65547     14.28498        -0.003951     -0.003089      0.007223
      1.83119      7.53898      6.39826        -0.006382      0.000358      0.002202
      1.88323      7.63090     13.25606         0.002053     -0.000776     -0.002839
      1.87535      7.54605     20.21287        -0.003977     -0.000379      0.000058
      7.55229      2.11234      0.42956         0.002442      0.001893      0.001734
      7.65664      1.97111      7.33496         0.006347     -0.001016      0.000781
      7.59176      2.08459     14.28499         0.004670     -0.001867      0.007219
     -2.66847      6.08878      6.39826         0.002870     -0.005700      0.002198
     -2.77411      6.08790     13.25606        -0.000350      0.002166     -0.002840
     -2.69667      6.12350     20.21287         0.002314     -0.003263      0.000059
      3.94667      5.48430      0.42956        -0.002856      0.001158      0.001729
      4.01680      5.64528      7.33496        -0.002282      0.005976      0.000768
      3.95097      5.53235     14.28499        -0.000713      0.004976      0.007216
      0.83727      2.91706      6.39826         0.003501      0.005333      0.002198
      0.89087      2.82601     13.25605        -0.001704     -0.001390     -0.002846
      0.82132      2.87528     20.21287         0.001670      0.003637      0.000056
      1.93931      7.60622      3.89362        -0.002181      0.000927      0.003523
      1.70116      7.51511     10.74476        -0.007351      0.000071     -0.004150
      1.93942      7.59664     17.71070        -0.001854      0.002091      0.001023
      2.90641      0.73438      2.92930         0.006169      0.002521      0.000020
      2.70749      0.69053      9.80038         0.002472     -0.001573     -0.000390
      2.95464      0.75506     16.77873         0.010794      0.002436      0.005891
     -2.78077      6.14879      3.89362         0.000290     -0.002354      0.003524
     -2.58277      5.98809     10.74476         0.003610     -0.006407     -0.004150
     -2.77251      6.15368     17.71070        -0.000887     -0.002650      0.001030
      7.46296      2.14983      2.92930        -0.005267      0.004089      0.000028
      7.60036      1.99951      9.80040         0.000110      0.002940     -0.000386
      7.42093      2.18127     16.77873        -0.007495      0.008141      0.005879
      0.84146      2.78980      3.89362         0.001892      0.001426      0.003527
      0.88162      3.04162     10.74476         0.003736      0.006335     -0.004153
      0.83309      2.79450     17.71070         0.002744      0.000567      0.001032
      3.95886      5.38819      2.92930        -0.000913     -0.006606      0.000015
      4.02035      5.58236      9.80040        -0.002612     -0.001377     -0.000405
      3.95266      5.33607     16.77874        -0.003292     -0.010561      0.005876
     -0.84555      4.02409      1.68399         0.000408      0.002284      0.001146
     -0.81233      3.96532      8.56272         0.001207      0.005284     -0.000549
     -0.83525      4.01533     15.52355         0.000346      0.001989      0.000651
      5.63404      4.22630      5.14285        -0.001687     -0.001489      0.000527
      5.67443      4.16888     11.98994        -0.000933      0.002172      0.000918
      5.62756      4.24013     18.96483        -0.000149     -0.002357      0.000221
      1.71389      5.52809      1.68400        -0.002188     -0.000794      0.001139
      1.74817      5.58624      8.56272        -0.005208     -0.001584     -0.000541
      1.71633      5.54140     15.52356        -0.001893     -0.000720      0.000656
      3.07505      2.76608      5.14285         0.002135     -0.000724      0.000524
      3.10459      2.82976     11.98993        -0.001421     -0.001921      0.000911
      3.06632      2.75355     18.96482         0.002122      0.001052      0.000221
     -0.86833      6.99264      1.68399         0.001764     -0.001500      0.001144
     -0.93584      6.99325      8.56271         0.003959     -0.003682     -0.000545
     -0.88107      6.98810     15.52355         0.001539     -0.001279      0.000655
      5.61913      1.28003      5.14285        -0.000439      0.002209      0.000524
      5.54923      1.27377     11.98994         0.002349     -0.000278      0.000912
      5.63435      1.27873     18.96483        -0.001966      0.001308      0.000234
      5.02344      1.02965      1.62964         0.003371     -0.000472     -0.005172
      4.86307      1.04856      8.52252        -0.003519     -0.000374     -0.003790
      5.02696      1.01909     15.40865         0.002816     -0.001600     -0.006807
     -0.26391      7.24047      5.07388        -0.004419      0.001391     -0.001308
     -0.34137      7.23349     12.13201        -0.003000      0.002621      0.003260
     -0.24622      7.23764     18.92330        -0.003151      0.000463     -0.001672
      6.14874      3.83559      1.62963        -0.001282      0.003163     -0.005173
      6.21254      3.68727      8.52249         0.002045     -0.002848     -0.003767
      6.15613      3.84394     15.40864        -0.000016      0.003247     -0.006816
     -1.36241      4.42362      5.07388         0.001012     -0.004519     -0.001295
     -1.31762      4.36004     12.13203        -0.000768     -0.003914      0.003260
     -1.36879      4.44037     18.92331         0.001181     -0.002964     -0.001681
      3.15606      3.40717      1.62964        -0.002089     -0.002695     -0.005173
      3.25263      3.53658      8.52250         0.001436      0.003202     -0.003769
      3.14514      3.40940     15.40864        -0.002781     -0.001647     -0.006814
      1.62631      4.88072      5.07388         0.003406      0.003131     -0.001300
      1.65899      4.95130     12.13203         0.003782      0.001283      0.003263
      1.61500      4.86682     18.92330         0.001974      0.002510     -0.001679
      4.77608      8.27241      1.91599        -0.000001      0.000001     -0.000019
      9.55215      0.00000     11.88294         0.000000     -0.000001     -0.012190
      4.77608      8.27240     15.89557         0.000003      0.000002      0.003484
      0.00000      0.00000      5.29326        -0.000003     -0.000000     -0.003373
      9.55215      0.00000     19.18159         0.000001      0.000000     -0.001628
      1.19514      2.07246      1.63769        -0.000646      0.001323     -0.000297
      1.28355      2.34761      8.62728         0.000567     -0.000992     -0.000174
      1.17873      2.03746     15.46366        -0.001612      0.001531     -0.002086
      3.57675      6.21238      5.07406         0.001605     -0.000444     -0.001867
      3.66121      6.41479     12.06801         0.003207     -0.003268     -0.000221
      3.57916      6.19534     18.91594         0.000310     -0.000802      0.000449
      2.38370      8.27120      1.63769        -0.000816     -0.001219     -0.000297
      2.10122      8.21019      8.62728         0.000568      0.000998     -0.000171
      7.19829      0.00208     15.46366        -0.000513     -0.002149     -0.002086
     -2.39238      8.26377      5.07405        -0.000428      0.001614     -0.001866
     -2.60991      8.23572     12.06801         0.001230      0.004410     -0.000217
      2.39725      0.00198     18.91594         0.000537      0.000664      0.000456
     -3.57885      6.20116      1.63769         0.001469     -0.000099     -0.000296
     -3.38477      5.98702      8.62728        -0.001153     -0.000001     -0.000170
      5.95121      6.23286     15.46366         0.002122      0.000635     -0.002088
     -1.18437      2.06866      5.07405        -0.001190     -0.001174     -0.001861
     -1.05131      1.89431     12.06801        -0.004440     -0.001142     -0.000220
      8.35182      2.07509     18.91594        -0.000844      0.000137      0.000451
     -0.00000      5.51493      6.83243         0.000004      0.000010      0.000894
      0.00001      5.51495     13.81595        -0.000000     -0.000001     -0.000119
      0.00000      5.51494     20.65678        -0.000001      0.000003      0.000184
      4.77607      2.75746      6.80545        -0.000001     -0.000001     -0.001335
      4.77607      2.75747     13.71827         0.000002     -0.000002      0.001140
      4.77608      2.75747     20.62862         0.000004      0.000005     -0.000059
      4.77608      2.75747      3.37026         0.000000     -0.000002     -0.001909
      4.77609      2.75748     10.34815         0.000002     -0.000001     -0.001735
      4.77608      2.75748     17.18687        -0.000001     -0.000009      0.000123
     -0.00000      5.51494      3.35071        -0.000003     -0.000001      0.002375
     -0.00000      5.51494     10.40445        -0.000003     -0.000005     -0.000978
     -0.00000      5.51494     17.19865        -0.000002     -0.000002      0.001856
      3.66908      0.25168      1.66289         0.005142     -0.001746     -0.000162
      3.51673      0.23941      8.56275         0.000596     -0.004530      0.000859
      3.66922      0.25060     15.49297         0.005421     -0.001122      0.000583
      1.08813      8.02232      5.12228        -0.005997      0.002388     -0.000346
      1.00001      8.01664     12.04596        -0.002210      0.000679      0.000768
      1.10586      8.02212     18.94819        -0.005006      0.001936      0.000828
      7.49966      3.05167      1.66289        -0.001061      0.005348     -0.000185
      7.58645      2.92587      8.56275         0.003672      0.002736      0.000855
      7.50052      3.05234     15.49297        -0.001726      0.005233      0.000606
     -2.71553      5.20360      5.12228         0.000923     -0.006386     -0.000357
     -2.66654      5.13013     12.04597         0.000514     -0.002249      0.000766
     -2.72421      5.21906     18.94819         0.000827     -0.005309      0.000836
      3.15950      4.96906      1.66289        -0.004083     -0.003588     -0.000171
      3.22505      5.10712      8.56276        -0.004153      0.001822      0.000858
      3.15849      4.96947     15.49297        -0.003667     -0.004122      0.000606
      1.62739      3.31890      5.12228         0.005056      0.004001     -0.000358
      1.66653      3.39806     12.04596         0.001685      0.001573      0.000771
      1.61835      3.30365     18.94818         0.004184      0.003359      0.000836
      4.77608      8.27241      6.26899        -0.000001      0.000001      0.003010
      4.77608      8.27241     20.15929         0.000000      0.000003      0.001682
      4.77608      8.27241      2.89403         0.000003      0.000001      0.001748
      4.77608      8.27240     16.87303        -0.000003      0.000002      0.004371
 -----------------------------------------------------------------------------------
    total drift:                               -0.000009     -0.000088     -0.006814


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -917.82140690 eV

  energy  without entropy=     -917.82140690  energy(sigma->0) =     -917.82140690
 
 d Force = 0.2386748E-03[ 0.214E-03, 0.264E-03]  d Energy = 0.2435170E-03-0.484E-05
 d Force = 0.2243713E+00[ 0.224E+00, 0.225E+00]  d Ewald  = 0.2243720E+00-0.750E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -43.14092     -0.00110      0.00010
     -0.00110    -43.14245      0.00001
      0.00010      0.00001    -43.46775
  FORCES: max atom, RMS     0.012536    0.004905
  FORCE total and by dimension    0.055705    0.012190
  Stress total and by dimension   74.912318   43.467753
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.599E-04   g(Stress)= 0.000E+00

 retain information from N=  5 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.1330
 eigenvalue spectrum of G is 15.5048 15.5048  1.8066  1.8066  1.0422


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


    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   :      60752.33 KBytes
  max/ min on nodes  :       5675.41       4738.56

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.49: real time   10.54


----------------------------------------- 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.91: real time    1.91

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.9735461E-04  (-0.2030220E-01)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1258871 magnetization 

 Broyden mixing:
  rms(total) = 0.75683E-02    rms(broyden)= 0.75105E-02
  rms(prec ) = 0.77538E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48540.17896783
  -Hartree energ DENC   =    -17754.37120717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25294731
  PAW double counting   =    101298.42001301  -101291.76320074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.71315351
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82130964 eV

  energy without entropy =     -917.82130964  energy(sigma->0) =     -917.82130964


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




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


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4497101E-03  (-0.5025650E-03)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1258543 magnetization 

 Broyden mixing:
  rms(total) = 0.37797E-02    rms(broyden)= 0.37645E-02
  rms(prec ) = 0.39968E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8452
  0.8452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48540.17896783
  -Hartree energ DENC   =    -17754.36724704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25313266
  PAW double counting   =    101299.09560050  -101292.43897910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.71755783
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82175935 eV

  energy without entropy =     -917.82175935  energy(sigma->0) =     -917.82175935


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




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


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

 eigenvalue-minimisations  :  5214
 total energy-change (2. order) : 0.3814625E-04  (-0.1717667E-04)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1259230 magnetization 

 Broyden mixing:
  rms(total) = 0.26266E-02    rms(broyden)= 0.26251E-02
  rms(prec ) = 0.27982E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6861
  1.0372  2.3351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48540.17896783
  -Hartree energ DENC   =    -17754.36006113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25265535
  PAW double counting   =    101298.93654895  -101292.28084964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.72330620
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82172120 eV

  energy without entropy =     -917.82172120  energy(sigma->0) =     -917.82172120


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




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


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

 eigenvalue-minimisations  :  4290
 total energy-change (2. order) : 0.7311493E-05  (-0.1842370E-04)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1261517 magnetization 

 Broyden mixing:
  rms(total) = 0.14088E-02    rms(broyden)= 0.14077E-02
  rms(prec ) = 0.15004E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2443
  2.2004  0.9671  0.5655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48540.17896783
  -Hartree energ DENC   =    -17754.35639950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25186971
  PAW double counting   =    101298.54587888  -101291.89278244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.72357199
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82171389 eV

  energy without entropy =     -917.82171389  energy(sigma->0) =     -917.82171389


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




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


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

 eigenvalue-minimisations  :  5042
 total energy-change (2. order) : 0.6007787E-05  (-0.8764096E-06)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1261486 magnetization 

 Broyden mixing:
  rms(total) = 0.87187E-03    rms(broyden)= 0.87184E-03
  rms(prec ) = 0.92787E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3734
  2.1641  1.1832  1.1832  0.9633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48540.17896783
  -Hartree energ DENC   =    -17754.35929243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25209193
  PAW double counting   =    101298.63703871  -101291.98388996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.72094758
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82170788 eV

  energy without entropy =     -917.82170788  energy(sigma->0) =     -917.82170788


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




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

 eigenvalue-minimisations  :  4162
 total energy-change (2. order) : 0.5141774E-06  (-0.2279377E-05)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1260216 magnetization 

 Broyden mixing:
  rms(total) = 0.34867E-03    rms(broyden)= 0.34779E-03
  rms(prec ) = 0.37623E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3006
  2.3456  1.0296  1.0296  1.0492  1.0492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48540.17896783
  -Hartree energ DENC   =    -17754.36435068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25250663
  PAW double counting   =    101298.82135988  -101292.16821157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.71630308
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82170737 eV

  energy without entropy =     -917.82170737  energy(sigma->0) =     -917.82170737


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




----------------------------------------- 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    0.55: real time    0.56
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.05: real time    1.06

 eigenvalue-minimisations  :  2660
 total energy-change (2. order) : 0.5397160E-06  (-0.1636030E-06)
 number of electron     855.9999960 magnetization 
 augmentation part      122.1260216 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48540.17896783
  -Hartree energ DENC   =    -17754.36266299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.25228712
  PAW double counting   =    101298.78684358  -101292.13380834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.71765765
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82170683 eV

  energy without entropy =     -917.82170683  energy(sigma->0) =     -917.82170683


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




 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 -71.6048       2 -71.9206       3 -71.2668       4 -71.7891       5 -71.2724
       6 -71.4641       7 -71.6048       8 -71.9206       9 -71.2668      10 -71.7890
      11 -71.2724      12 -71.4641      13 -71.6048      14 -71.9206      15 -71.2668
      16 -71.7891      17 -71.2724      18 -71.4641      19 -71.7761      20 -71.4350
      21 -71.4244      22 -71.6496      23 -71.7779      24 -71.3100      25 -71.7761
      26 -71.4350      27 -71.4244      28 -71.6496      29 -71.7779      30 -71.3100
      31 -71.7761      32 -71.4350      33 -71.4244      34 -71.6496      35 -71.7779
      36 -71.3100      37 -71.8615      38 -72.1034      39 -71.5632      40 -72.0206
      41 -71.5544      42 -71.6667      43 -71.8615      44 -72.1034      45 -71.5632
      46 -72.0206      47 -71.5544      48 -71.6667      49 -71.8615      50 -72.1034
      51 -71.5632      52 -72.0206      53 -71.5544      54 -71.6667      55 -71.8367
      56 -72.2223      57 -71.5143      58 -71.9939      59 -71.4132      60 -71.6646
      61 -71.8367      62 -72.2223      63 -71.5143      64 -71.9939      65 -71.4132
      66 -71.6646      67 -71.8367      68 -72.2223      69 -71.5143      70 -71.9939
      71 -71.4132      72 -71.6646      73 -71.3304      74 -68.5441      75 -70.8924
      76 -71.6119      77 -71.1823      78 -44.7418      79 -45.2795      80 -44.4411
      81 -44.8657      82 -43.7927      83 -44.5729      84 -44.7418      85 -45.2796
      86 -44.4411      87 -44.8657      88 -43.7927      89 -44.5729      90 -44.7418
      91 -45.2795      92 -44.4411      93 -44.8657      94 -43.7927      95 -44.5728
      96 -45.2852      97 -44.6007      98 -44.9481      99 -45.1843     100 -44.6492
     101 -44.8474     102 -45.1223     103 -45.0028     104 -44.8358     105 -45.0226
     106 -44.9223     107 -44.7117     108 -86.6838     109 -86.9435     110 -86.3614
     111 -86.8361     112 -86.3585     113 -86.5006     114 -86.6838     115 -86.9435
     116 -86.3614     117 -86.8361     118 -86.3585     119 -86.5006     120 -86.6838
     121 -86.9435     122 -86.3614     123 -86.8361     124 -86.3585     125 -86.5006
     126 -36.4586     127 -35.9261     128 -36.0605     129 -35.5779
 
 
 
 E-fermi :   3.5441     XC(G=0):  -9.9384     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4113      2.00000
      2     -36.4101      2.00000
      3     -36.4101      2.00000
      4     -36.3941      2.00000
      5     -36.3142      2.00000
      6     -36.2326      2.00000
      7     -36.1467      2.00000
      8     -36.1264      2.00000
      9     -36.0599      2.00000
     10     -36.0341      2.00000
     11     -35.9967      2.00000
     12     -35.9938      2.00000
     13     -35.9937      2.00000
     14     -35.9720      2.00000
     15     -35.9398      2.00000
     16     -35.8685      2.00000
     17     -35.8658      2.00000
     18     -35.8658      2.00000
     19     -35.8354      2.00000
     20     -35.7707      2.00000
     21     -35.7238      2.00000
     22     -35.6994      2.00000
     23     -35.6967      2.00000
     24     -35.6967      2.00000
     25     -35.5642      2.00000
     26     -35.5610      2.00000
     27     -35.5610      2.00000
     28     -34.9462      2.00000
     29     -34.9363      2.00000
     30     -34.9363      2.00000
     31     -18.6251      2.00000
     32     -18.6251      2.00000
     33     -18.6235      2.00000
     34     -18.5472      2.00000
     35     -18.4955      2.00000
     36     -18.4955      2.00000
     37     -18.3919      2.00000
     38     -18.3316      2.00000
     39     -18.3316      2.00000
     40     -18.2190      2.00000
     41     -18.1576      2.00000
     42     -18.1565      2.00000
     43     -18.1565      2.00000
     44     -18.0902      2.00000
     45     -18.0902      2.00000
     46     -18.0454      2.00000
     47     -17.9716      2.00000
     48     -17.9716      2.00000
     49     -17.8010      2.00000
     50     -17.7085      2.00000
     51     -17.6988      2.00000
     52     -17.6988      2.00000
     53     -17.6269      2.00000
     54     -17.5745      2.00000
     55     -17.5383      2.00000
     56     -17.5383      2.00000
     57     -17.4882      2.00000
     58     -17.4827      2.00000
     59     -17.4827      2.00000
     60     -17.4483      2.00000
     61     -17.4375      2.00000
     62     -17.4374      2.00000
     63     -17.4171      2.00000
     64     -17.3732      2.00000
     65     -17.3684      2.00000
     66     -17.3684      2.00000
     67     -17.3424      2.00000
     68     -17.2974      2.00000
     69     -17.2974      2.00000
     70     -17.2758      2.00000
     71     -17.2758      2.00000
     72     -17.2681      2.00000
     73     -17.2460      2.00000
     74     -17.2460      2.00000
     75     -17.2129      2.00000
     76     -17.2039      2.00000
     77     -17.2039      2.00000
     78     -17.1891      2.00000
     79     -17.1585      2.00000
     80     -17.1585      2.00000
     81     -17.1309      2.00000
     82     -17.1211      2.00000
     83     -17.1211      2.00000
     84     -17.1071      2.00000
     85     -17.0987      2.00000
     86     -17.0987      2.00000
     87     -17.0685      2.00000
     88     -17.0638      2.00000
     89     -17.0638      2.00000
     90     -17.0459      2.00000
     91     -17.0459      2.00000
     92     -17.0413      2.00000
     93     -17.0199      2.00000
     94     -17.0140      2.00000
     95     -17.0140      2.00000
     96     -16.9955      2.00000
     97     -16.9688      2.00000
     98     -16.9688      2.00000
     99     -16.9600      2.00000
    100     -16.9468      2.00000
    101     -16.9468      2.00000
    102     -16.9276      2.00000
    103     -16.9276      2.00000
    104     -16.9003      2.00000
    105     -16.9003      2.00000
    106     -16.9002      2.00000
    107     -16.8654      2.00000
    108     -16.8554      2.00000
    109     -16.8554      2.00000
    110     -16.8238      2.00000
    111     -16.8155      2.00000
    112     -16.8155      2.00000
    113     -16.8056      2.00000
    114     -16.7901      2.00000
    115     -16.7901      2.00000
    116     -16.7643      2.00000
    117     -16.7474      2.00000
    118     -16.7474      2.00000
    119     -16.7103      2.00000
    120     -16.6806      2.00000
    121     -16.6806      2.00000
    122     -16.6680      2.00000
    123     -16.6680      2.00000
    124     -16.6045      2.00000
    125     -16.5987      2.00000
    126     -16.5987      2.00000
    127     -16.5511      2.00000
    128     -16.4771      2.00000
    129     -16.4771      2.00000
    130     -16.2994      2.00000
    131     -16.2009      2.00000
    132     -16.2009      2.00000
    133     -16.1821      2.00000
    134     -16.1509      2.00000
    135     -16.1509      2.00000
    136     -16.1069      2.00000
    137     -15.9533      2.00000
    138     -15.9533      2.00000
    139     -15.8069      2.00000
    140     -15.7595      2.00000
    141     -15.7595      2.00000
    142     -15.6876      2.00000
    143     -15.6876      2.00000
    144     -15.6383      2.00000
    145     -15.5932      2.00000
    146     -15.5829      2.00000
    147     -15.5829      2.00000
    148     -15.5173      2.00000
    149     -15.5173      2.00000
    150     -15.4755      2.00000
    151     -15.4699      2.00000
    152     -15.4418      2.00000
    153     -15.4418      2.00000
    154     -15.4294      2.00000
    155     -15.4206      2.00000
    156     -15.4206      2.00000
    157     -15.4028      2.00000
    158     -15.3752      2.00000
    159     -15.3752      2.00000
    160     -15.3202      2.00000
    161     -15.3202      2.00000
    162     -15.3118      2.00000
    163     -15.2959      2.00000
    164     -15.2665      2.00000
    165     -15.2665      2.00000
    166     -15.2491      2.00000
    167     -15.2267      2.00000
    168     -15.2267      2.00000
    169     -15.1762      2.00000
    170     -15.1762      2.00000
    171     -15.1583      2.00000
    172     -15.1360      2.00000
    173     -15.1360      2.00000
    174     -15.1276      2.00000
    175     -15.1248      2.00000
    176     -15.0869      2.00000
    177     -15.0869      2.00000
    178     -15.0819      2.00000
    179     -15.0440      2.00000
    180     -15.0440      2.00000
    181     -15.0104      2.00000
    182     -14.9884      2.00000
    183     -14.9571      2.00000
    184     -14.9571      2.00000
    185     -14.9450      2.00000
    186     -14.9413      2.00000
    187     -14.9413      2.00000
    188     -14.8938      2.00000
    189     -14.8861      2.00000
    190     -14.8861      2.00000
    191     -14.8529      2.00000
    192     -14.8248      2.00000
    193     -14.8248      2.00000
    194     -14.8188      2.00000
    195     -14.7425      2.00000
    196     -14.4797      2.00000
    197     -10.5869      2.00000
    198      -5.5752      2.00000
    199      -5.3456      2.00000
    200      -5.2823      2.00000
    201      -5.2823      2.00000
    202      -5.1947      2.00000
    203      -5.1608      2.00000
    204      -5.1608      2.00000
    205      -5.0316      2.00000
    206      -5.0168      2.00000
    207      -5.0168      2.00000
    208      -4.9034      2.00000
    209      -4.8418      2.00000
    210      -4.8418      2.00000
    211      -4.7295      2.00000
    212      -4.7193      2.00000
    213      -4.7193      2.00000
    214      -4.6618      2.00000
    215      -4.6618      2.00000
    216      -3.3688      2.00000
    217      -3.3628      2.00000
    218      -3.3628      2.00000
    219      -3.2876      2.00000
    220      -3.2862      2.00000
    221      -3.2862      2.00000
    222      -3.2348      2.00000
    223      -3.1547      2.00000
    224      -3.1461      2.00000
    225      -3.1461      2.00000
    226      -3.1038      2.00000
    227      -3.0164      2.00000
    228      -3.0126      2.00000
    229      -3.0126      2.00000
    230      -2.9625      2.00000
    231      -2.9625      2.00000
    232      -2.9526      2.00000
    233      -2.9167      2.00000
    234      -2.9167      2.00000
    235      -2.9135      2.00000
    236      -2.8596      2.00000
    237      -2.8538      2.00000
    238      -2.8538      2.00000
    239      -2.8383      2.00000
    240      -2.8262      2.00000
    241      -2.8261      2.00000
    242      -2.7934      2.00000
    243      -2.7934      2.00000
    244      -2.7632      2.00000
    245      -2.7278      2.00000
    246      -2.7278      2.00000
    247      -2.7277      2.00000
    248      -2.6865      2.00000
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    478       9.2008      0.00000
    479       9.2225      0.00000
    480       9.2346      0.00000
    481       9.2544      0.00000
    482       9.2587      0.00000
    483       9.2749      0.00000
    484       9.2887      0.00000
    485       9.3175      0.00000
    486       9.3347      0.00000
    487       9.3425      0.00000
    488       9.3470      0.00000
    489       9.3558      0.00000
    490       9.3647      0.00000
    491       9.3789      0.00000
    492       9.4070      0.00000
    493       9.4366      0.00000
    494       9.4559      0.00000
    495       9.4647      0.00000
    496       9.4834      0.00000
    497       9.4867      0.00000
    498       9.5066      0.00000
    499       9.5195      0.00000
    500       9.5399      0.00000
    501       9.5611      0.00000
    502       9.5701      0.00000
    503       9.5738      0.00000
    504       9.5819      0.00000
    505       9.6103      0.00000
    506       9.6242      0.00000
    507       9.6359      0.00000
    508       9.6420      0.00000
    509       9.6693      0.00000
    510       9.6953      0.00000
    511       9.7138      0.00000
    512       9.7277      0.00000
    513       9.7298      0.00000
    514       9.7439      0.00000
    515       9.7608      0.00000
    516       9.7655      0.00000
    517       9.7841      0.00000
    518       9.7912      0.00000
    519       9.8160      0.00000
    520       9.8612      0.00000
    521       9.8693      0.00000
    522       9.8932      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
 12.391 -15.094   0.022  -0.067  -0.044  -0.028   0.084   0.055
-15.094  18.406  -0.028   0.085   0.056   0.036  -0.108  -0.070
  0.022  -0.028  -8.587   0.026   0.020  10.336  -0.034  -0.027
 -0.067   0.085   0.026  -8.664  -0.053  -0.034  10.440   0.071
 -0.044   0.056   0.020  -0.053  -8.618  -0.027   0.071  10.379
 -0.028   0.036  10.336  -0.034  -0.027 -12.293   0.046   0.036
  0.084  -0.108  -0.034  10.440   0.071   0.046 -12.433  -0.096
  0.055  -0.070  -0.027   0.071  10.379   0.036  -0.096 -12.351
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.084   0.254   0.167  -0.036   0.112   0.073
  0.522   0.138  -0.079   0.237   0.156  -0.020   0.061   0.040
 -0.084  -0.079   2.210  -0.037  -0.044   0.262  -0.036  -0.031
  0.254   0.237  -0.037   2.379   0.113  -0.036   0.378   0.080
  0.167   0.156  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.036  -0.020   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.112   0.061  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.26: 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  3115.06644  3115.06644  3115.06644
  Ewald  -16560.08761-16560.08297-15420.46563    -0.00502    -0.00727    -0.00582
  Hartree  5711.53520  5711.53781  6331.29729    -0.00310    -0.00343    -0.00226
  E(xc)   -4016.76278 -4016.76291 -4012.68002    -0.00013    -0.00001    -0.00001
  Local   -2265.58083 -2265.59106 -3982.62265     0.00534     0.01034     0.00796
  n-local -2153.22711 -2153.22666 -2165.71620     0.00085    -0.00004    -0.00015
  augment  1155.43847  1155.44066  1157.96042     0.00143     0.00004     0.00001
  Kinetic 14970.46766 14970.46677 14933.68320    -0.00041     0.00051     0.00037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.15056   -43.15192   -43.47716    -0.00105     0.00013     0.00010
  in kB     -42.19577   -42.19710   -42.51514    -0.00102     0.00013     0.00010
  external pressure =      -42.30 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.610E+01 0.943E+02   -.112E+03 0.304E+01 -.122E+03   0.178E+02 -.915E+01 0.273E+02   -.499E-03 -.474E-03 0.259E-03
   0.148E+03 0.920E+01 0.578E+02   -.167E+03 -.491E-01 -.843E+02   0.185E+02 -.915E+01 0.265E+02   -.451E-03 -.505E-03 0.620E-04
   0.976E+02 0.677E+01 0.140E+03   -.116E+03 0.172E+01 -.167E+03   0.183E+02 -.850E+01 0.274E+02   -.992E-03 -.238E-03 -.789E-04
   -.117E+03 -.112E+02 -.134E+03   0.133E+03 0.307E+00 0.161E+03   -.166E+02 0.108E+02 -.270E+02   -.339E-03 0.256E-03 0.306E-04
   -.102E+03 -.105E+02 -.711E+02   0.121E+03 0.186E+01 0.978E+02   -.189E+02 0.860E+01 -.268E+02   0.679E-03 0.102E-03 0.104E-03
   -.887E+02 0.265E+00 -.103E+03   0.105E+03 -.110E+02 0.129E+03   -.163E+02 0.107E+02 -.268E+02   0.811E-04 0.159E-03 0.413E-03
   -.524E+02 0.786E+02 0.943E+02   0.534E+02 -.986E+02 -.122E+03   -.992E+00 0.200E+02 0.273E+02   0.661E-03 -.195E-03 0.258E-03
   -.821E+02 0.124E+03 0.578E+02   0.834E+02 -.144E+03 -.843E+02   -.133E+01 0.206E+02 0.265E+02   0.660E-03 -.138E-03 0.618E-04
   -.547E+02 0.811E+02 0.140E+03   0.565E+02 -.101E+03 -.167E+03   -.181E+01 0.201E+02 0.274E+02   0.703E-03 -.741E-03 -.775E-04
   0.680E+02 -.954E+02 -.134E+03   -.669E+02 0.115E+03 0.161E+03   -.111E+01 -.198E+02 -.270E+02   -.539E-04 -.421E-03 0.296E-04
   0.599E+02 -.828E+02 -.711E+02   -.619E+02 0.103E+03 0.978E+02   0.200E+01 -.207E+02 -.268E+02   -.430E-03 0.538E-03 0.102E-03
   0.441E+02 -.769E+02 -.103E+03   -.430E+02 0.963E+02 0.129E+03   -.113E+01 -.194E+02 -.268E+02   -.178E-03 -.962E-05 0.414E-03
   -.419E+02 -.847E+02 0.943E+02   0.587E+02 0.956E+02 -.122E+03   -.168E+02 -.109E+02 0.273E+02   -.161E-03 0.670E-03 0.256E-03
   -.661E+02 -.133E+03 0.578E+02   0.833E+02 0.144E+03 -.843E+02   -.172E+02 -.115E+02 0.265E+02   -.211E-03 0.640E-03 0.623E-04
   -.429E+02 -.879E+02 0.140E+03   0.595E+02 0.995E+02 -.167E+03   -.165E+02 -.116E+02 0.274E+02   0.290E-03 0.980E-03 -.790E-04
   0.487E+02 0.107E+03 -.134E+03   -.663E+02 -.116E+03 0.161E+03   0.177E+02 0.892E+01 -.270E+02   0.391E-03 0.164E-03 0.293E-04
   0.418E+02 0.933E+02 -.711E+02   -.587E+02 -.105E+03 0.978E+02   0.169E+02 0.121E+02 -.268E+02   -.249E-03 -.640E-03 0.102E-03
   0.446E+02 0.766E+02 -.103E+03   -.620E+02 -.854E+02 0.129E+03   0.174E+02 0.874E+01 -.268E+02   0.968E-04 -.150E-03 0.415E-03
   -.968E+02 -.948E+01 0.731E+02   0.115E+03 0.673E+00 -.100E+03   -.180E+02 0.881E+01 0.273E+02   0.386E-03 0.276E-03 -.431E-03
   -.114E+03 -.824E+01 0.114E+03   0.130E+03 -.311E+01 -.140E+03   -.153E+02 0.114E+02 0.254E+02   -.364E-03 0.182E-03 0.620E-03
   -.911E+02 -.701E+01 0.118E+03   0.109E+03 -.210E+01 -.146E+03   -.176E+02 0.911E+01 0.275E+02   0.403E-03 0.390E-03 -.634E-03
   0.879E+02 -.181E+01 -.124E+03   -.104E+03 0.127E+02 0.151E+03   0.161E+02 -.109E+02 -.268E+02   0.108E-04 0.358E-04 0.648E-04
   0.139E+03 0.133E+02 -.918E+02   -.156E+03 -.373E+01 0.121E+03   0.178E+02 -.955E+01 -.292E+02   0.657E-05 -.241E-03 0.917E-03
   0.821E+02 -.448E+01 -.803E+02   -.972E+02 0.159E+02 0.108E+03   0.151E+02 -.114E+02 -.273E+02   0.393E-03 -.103E-03 -.277E-03
   0.566E+02 -.791E+02 0.731E+02   -.579E+02 0.990E+02 -.100E+03   0.135E+01 -.200E+02 0.273E+02   -.434E-03 0.196E-03 -.430E-03
   0.643E+02 -.949E+02 0.114E+03   -.621E+02 0.114E+03 -.140E+03   -.218E+01 -.189E+02 0.254E+02   0.234E-04 -.406E-03 0.620E-03
   0.516E+02 -.754E+02 0.118E+03   -.526E+02 0.952E+02 -.146E+03   0.922E+00 -.198E+02 0.275E+02   -.538E-03 0.155E-03 -.634E-03
   -.424E+02 0.770E+02 -.124E+03   0.410E+02 -.964E+02 0.151E+03   0.139E+01 0.193E+02 -.268E+02   -.349E-04 -.790E-05 0.657E-04
   -.808E+02 0.113E+03 -.918E+02   0.814E+02 -.134E+03 0.121E+03   -.610E+00 0.202E+02 -.292E+02   0.203E-03 0.127E-03 0.917E-03
   -.372E+02 0.733E+02 -.803E+02   0.349E+02 -.921E+02 0.108E+03   0.230E+01 0.188E+02 -.273E+02   -.105E-03 0.391E-03 -.277E-03
   0.402E+02 0.885E+02 0.731E+02   -.568E+02 -.997E+02 -.100E+03   0.166E+02 0.111E+02 0.273E+02   0.462E-04 -.474E-03 -.432E-03
   0.500E+02 0.103E+03 0.114E+03   -.675E+02 -.111E+03 -.140E+03   0.175E+02 0.759E+01 0.254E+02   0.340E-03 0.224E-03 0.618E-03
   0.395E+02 0.824E+02 0.118E+03   -.562E+02 -.931E+02 -.146E+03   0.167E+02 0.107E+02 0.275E+02   0.134E-03 -.544E-03 -.635E-03
   -.455E+02 -.752E+02 -.124E+03   0.630E+02 0.837E+02 0.151E+03   -.174E+02 -.847E+01 -.268E+02   0.241E-04 -.264E-04 0.685E-04
   -.578E+02 -.127E+03 -.918E+02   0.749E+02 0.137E+03 0.121E+03   -.171E+02 -.106E+02 -.292E+02   -.211E-03 0.113E-03 0.918E-03
   -.449E+02 -.689E+02 -.803E+02   0.624E+02 0.763E+02 0.108E+03   -.174E+02 -.740E+01 -.273E+02   -.287E-03 -.288E-03 -.278E-03
   -.638E+02 -.249E+02 -.146E+02   0.896E+02 0.441E+02 0.146E+02   -.257E+02 -.192E+02 -.202E-01   -.712E-04 -.163E-03 0.228E-03
   -.559E+02 -.174E+02 -.117E+02   0.801E+02 0.391E+02 0.123E+02   -.242E+02 -.217E+02 -.563E+00   -.126E-03 -.655E-04 0.399E-03
   -.632E+02 -.198E+02 0.224E+02   0.889E+02 0.385E+02 -.218E+02   -.257E+02 -.187E+02 -.572E+00   -.142E-03 -.227E-03 -.597E-03
   0.657E+02 0.214E+02 -.330E+02   -.914E+02 -.407E+02 0.329E+02   0.257E+02 0.193E+02 0.957E-01   -.132E-04 0.133E-03 -.356E-03
   0.672E+02 0.145E+02 0.280E+02   -.932E+02 -.329E+02 -.287E+02   0.260E+02 0.185E+02 0.719E+00   -.766E-04 0.182E-03 0.667E-03
   0.632E+02 0.261E+02 0.761E+01   -.889E+02 -.456E+02 -.778E+01   0.257E+02 0.195E+02 0.170E+00   0.108E-03 0.207E-03 -.145E-03
   0.535E+02 -.428E+02 -.146E+02   -.830E+02 0.555E+02 0.146E+02   0.295E+02 -.127E+02 -.203E-01   0.176E-03 0.193E-04 0.228E-03
   0.430E+02 -.397E+02 -.117E+02   -.739E+02 0.499E+02 0.123E+02   0.309E+02 -.101E+02 -.563E+00   0.120E-03 -.756E-04 0.400E-03
   0.488E+02 -.448E+02 0.224E+02   -.778E+02 0.577E+02 -.218E+02   0.290E+02 -.129E+02 -.572E+00   0.268E-03 -.113E-04 -.597E-03
   -.514E+02 0.462E+02 -.330E+02   0.809E+02 -.588E+02 0.329E+02   -.296E+02 0.126E+02 0.958E-01   -.109E-03 -.776E-04 -.357E-03
   -.461E+02 0.510E+02 0.280E+02   0.751E+02 -.643E+02 -.287E+02   -.290E+02 0.133E+02 0.719E+00   -.120E-03 -.158E-03 0.666E-03
   -.542E+02 0.416E+02 0.761E+01   0.840E+02 -.542E+02 -.778E+01   -.298E+02 0.125E+02 0.170E+00   -.233E-03 -.955E-05 -.145E-03
   0.104E+02 0.677E+02 -.146E+02   -.656E+01 -.996E+02 0.146E+02   -.379E+01 0.319E+02 -.202E-01   -.106E-03 0.143E-03 0.228E-03
   0.129E+02 0.571E+02 -.117E+02   -.623E+01 -.889E+02 0.123E+02   -.667E+01 0.318E+02 -.563E+00   0.488E-05 0.144E-03 0.400E-03
   0.144E+02 0.647E+02 0.224E+02   -.111E+02 -.963E+02 -.218E+02   -.334E+01 0.316E+02 -.572E+00   -.125E-03 0.237E-03 -.597E-03
   -.143E+02 -.676E+02 -.330E+02   0.105E+02 0.995E+02 0.329E+02   0.384E+01 -.319E+02 0.958E-01   0.122E-03 -.548E-04 -.356E-03
   -.211E+02 -.654E+02 0.280E+02   0.181E+02 0.972E+02 -.287E+02   0.299E+01 -.318E+02 0.719E+00   0.195E-03 -.243E-04 0.667E-03
   -.895E+01 -.678E+02 0.761E+01   0.492E+01 0.998E+02 -.778E+01   0.402E+01 -.320E+02 0.170E+00   0.126E-03 -.197E-03 -.145E-03
   -.858E+02 0.113E+02 -.119E+02   0.114E+03 0.359E+01 0.110E+02   -.285E+02 -.149E+02 0.908E+00   0.324E-03 -.451E-03 -.109E-03
   -.706E+02 -.577E+01 -.648E+01   0.967E+02 0.217E+02 0.583E+01   -.261E+02 -.160E+02 0.638E+00   -.779E-04 0.516E-04 0.153E-03
   -.884E+02 0.116E+02 0.330E+02   0.117E+03 0.289E+01 -.349E+02   -.288E+02 -.145E+02 0.187E+01   0.263E-03 -.489E-03 -.117E-02
   0.872E+02 -.151E+02 -.256E+02   -.116E+03 0.361E-01 0.244E+02   0.283E+02 0.151E+02 0.114E+01   -.372E-03 0.556E-03 -.461E-03
   0.106E+03 -.329E+02 0.149E+02   -.136E+03 0.185E+02 -.126E+02   0.304E+02 0.144E+02 -.224E+01   -.338E-03 0.640E-03 0.754E-03
   0.853E+02 -.128E+02 0.799E+01   -.114E+03 -.205E+01 -.865E+01   0.283E+02 0.149E+02 0.653E+00   -.253E-03 0.404E-03 -.187E-03
   0.331E+02 -.800E+02 -.119E+02   -.603E+02 0.972E+02 0.110E+02   0.271E+02 -.172E+02 0.909E+00   0.229E-03 0.506E-03 -.110E-03
   0.403E+02 -.583E+02 -.647E+01   -.672E+02 0.729E+02 0.583E+01   0.269E+02 -.146E+02 0.638E+00   -.621E-05 -.930E-04 0.153E-03
   0.342E+02 -.824E+02 0.330E+02   -.611E+02 0.100E+03 -.349E+02   0.269E+02 -.177E+02 0.187E+01   0.293E-03 0.472E-03 -.117E-02
   -.305E+02 0.831E+02 -.256E+02   0.577E+02 -.100E+03 0.244E+02   -.272E+02 0.170E+02 0.114E+01   -.296E-03 -.601E-03 -.460E-03
   -.244E+02 0.108E+03 0.148E+02   0.520E+02 -.127E+03 -.126E+02   -.277E+02 0.191E+02 -.224E+01   -.387E-03 -.612E-03 0.754E-03
   -.315E+02 0.803E+02 0.799E+01   0.586E+02 -.973E+02 -.865E+01   -.270E+02 0.171E+02 0.653E+00   -.222E-03 -.422E-03 -.187E-03
   0.527E+02 0.687E+02 -.119E+02   -.540E+02 -.101E+03 0.110E+02   0.133E+01 0.321E+02 0.908E+00   -.552E-03 -.571E-04 -.110E-03
   0.303E+02 0.641E+02 -.647E+01   -.295E+02 -.946E+02 0.583E+01   -.795E+00 0.306E+02 0.638E+00   0.840E-04 0.422E-04 0.154E-03
   0.542E+02 0.708E+02 0.330E+02   -.561E+02 -.103E+03 -.349E+02   0.185E+01 0.322E+02 0.187E+01   -.554E-03 0.169E-04 -.117E-02
   -.567E+02 -.680E+02 -.256E+02   0.578E+02 0.100E+03 0.244E+02   -.110E+01 -.321E+02 0.114E+01   0.669E-03 0.448E-04 -.461E-03
   -.813E+02 -.751E+02 0.148E+02   0.841E+02 0.109E+03 -.126E+02   -.273E+01 -.335E+02 -.224E+01   0.726E-03 -.275E-04 0.754E-03
   -.537E+02 -.674E+02 0.799E+01   0.550E+02 0.994E+02 -.865E+01   -.129E+01 -.319E+02 0.653E+00   0.477E-03 0.187E-04 -.187E-03
   -.300E-03 -.637E-03 0.110E+02   0.299E-03 0.650E-03 -.439E+02   0.576E-06 -.140E-04 0.329E+02   -.121E-05 0.151E-05 0.132E-03
   0.462E-04 0.243E-03 0.796E+02   -.772E-04 -.244E-03 -.811E+02   0.296E-04 0.348E-05 0.141E+01   0.146E-05 -.264E-05 0.478E-03
   -.110E-03 -.838E-03 0.569E+02   -.608E-04 0.815E-03 -.896E+02   0.175E-03 0.269E-04 0.327E+02   -.126E-05 -.619E-06 -.487E-03
   0.508E-03 0.560E-03 -.392E+02   -.489E-03 -.534E-03 0.586E+01   -.246E-04 -.292E-04 0.334E+02   0.642E-06 0.254E-06 -.853E-03
   0.182E-03 0.223E-03 0.262E+02   -.228E-03 -.141E-03 -.590E+02   0.474E-04 -.820E-04 0.328E+02   -.210E-06 -.121E-07 -.174E-03
   0.107E+03 0.489E+02 -.278E+02   -.105E+03 -.497E+02 0.274E+02   -.198E+01 0.719E+00 0.365E+00   -.586E-03 -.948E-03 0.349E-03
   0.150E+03 0.188E+03 -.681E+01   -.147E+03 -.185E+03 0.761E+01   -.323E+01 -.250E+01 -.800E+00   0.145E-03 -.309E-03 0.813E-03
   0.108E+03 0.488E+02 0.495E+02   -.106E+03 -.499E+02 -.496E+02   -.199E+01 0.110E+01 0.694E-01   -.586E-03 -.106E-02 -.111E-02
   -.117E+03 -.591E+02 -.731E+02   0.115E+03 0.598E+02 0.728E+02   0.186E+01 -.761E+00 0.297E+00   0.412E-03 0.732E-03 -.104E-02
   -.106E+03 -.292E+02 0.694E+02   0.106E+03 0.332E+02 -.692E+02   -.142E-02 -.391E+01 -.269E+00   0.448E-03 0.394E-03 0.146E-02
   -.106E+03 -.491E+02 0.755E+01   0.104E+03 0.497E+02 -.783E+01   0.196E+01 -.611E+00 0.282E+00   0.502E-03 0.100E-02 -.250E-03
   -.960E+02 0.683E+02 -.278E+02   0.956E+02 -.662E+02 0.274E+02   0.366E+00 -.207E+01 0.365E+00   0.111E-02 -.312E-04 0.349E-03
   -.238E+03 0.362E+02 -.681E+01   0.234E+03 -.347E+02 0.761E+01   0.378E+01 -.155E+01 -.800E+00   0.196E-03 0.281E-03 0.809E-03
   -.965E+02 0.695E+02 0.495E+02   0.964E+02 -.672E+02 -.496E+02   0.429E-01 -.227E+01 0.693E-01   0.121E-02 0.206E-04 -.111E-02
   0.110E+03 -.718E+02 -.731E+02   -.109E+03 0.698E+02 0.728E+02   -.271E+00 0.199E+01 0.297E+00   -.840E-03 -.955E-05 -.103E-02
   0.782E+02 -.770E+02 0.694E+02   -.816E+02 0.751E+02 -.692E+02   0.339E+01 0.196E+01 -.269E+00   -.571E-03 0.177E-03 0.146E-02
   0.954E+02 -.671E+02 0.755E+01   -.950E+02 0.651E+02 -.783E+01   -.453E+00 0.201E+01 0.282E+00   -.112E-02 -.661E-04 -.252E-03
   -.112E+02 -.117E+03 -.278E+02   0.957E+01 0.116E+03 0.274E+02   0.161E+01 0.135E+01 0.365E+00   -.528E-03 0.982E-03 0.349E-03
   0.874E+02 -.224E+03 -.681E+01   -.868E+02 0.220E+03 0.761E+01   -.549E+00 0.405E+01 -.800E+00   -.341E-03 0.287E-04 0.813E-03
   -.120E+02 -.118E+03 0.495E+02   0.100E+02 0.117E+03 -.496E+02   0.194E+01 0.117E+01 0.694E-01   -.627E-03 0.104E-02 -.111E-02
   0.736E+01 0.131E+03 -.731E+02   -.577E+01 -.130E+03 0.728E+02   -.159E+01 -.123E+01 0.297E+00   0.428E-03 -.723E-03 -.103E-02
   0.276E+02 0.106E+03 0.694E+02   -.242E+02 -.108E+03 -.692E+02   -.339E+01 0.196E+01 -.269E+00   0.124E-03 -.592E-03 0.146E-02
   0.104E+02 0.116E+03 0.755E+01   -.891E+01 -.115E+03 -.783E+01   -.151E+01 -.140E+01 0.282E+00   0.619E-03 -.938E-03 -.251E-03
   -.399E-03 -.103E-04 -.978E+02   0.386E-03 0.244E-04 0.975E+02   0.152E-04 -.946E-05 0.269E+00   -.268E-06 0.162E-06 -.404E-03
   0.997E-03 0.238E-02 -.182E+02   -.987E-03 -.236E-02 0.180E+02   -.961E-05 -.247E-04 0.223E+00   0.108E-05 0.281E-05 -.309E-03
   0.124E-02 0.147E-02 -.709E+02   -.123E-02 -.146E-02 0.704E+02   -.177E-04 -.175E-04 0.407E+00   0.254E-06 0.594E-06 0.487E-03
   -.178E-02 -.590E-03 -.486E+01   0.173E-02 0.597E-03 0.442E+01   0.502E-04 -.549E-05 0.444E+00   0.929E-06 0.462E-06 0.183E-03
   -.128E-03 -.576E-04 0.928E+02   0.140E-03 0.558E-04 -.930E+02   -.105E-04 -.318E-05 0.269E+00   -.483E-07 0.919E-06 -.521E-03
   -.101E-02 -.130E-02 0.333E+02   0.101E-02 0.130E-02 -.341E+02   0.453E-05 0.998E-05 0.776E+00   0.103E-05 -.109E-05 0.471E-03
   -.883E-03 -.103E-02 -.101E+03   0.880E-03 0.101E-02 0.101E+03   0.286E-05 0.121E-04 0.251E+00   0.221E-06 0.863E-06 -.444E-03
   0.203E-02 0.201E-02 0.533E+01   -.201E-02 -.199E-02 -.318E+01   -.223E-04 -.198E-04 -.216E+01   -.233E-06 0.837E-06 0.136E-02
   -.870E-03 0.149E-02 -.249E+02   0.866E-03 -.145E-02 0.249E+02   0.485E-05 -.390E-04 0.324E-02   0.251E-06 -.153E-05 -.131E-02
   0.174E-02 0.947E-03 0.674E+01   -.171E-02 -.940E-03 -.732E+01   -.373E-04 -.833E-05 0.586E+00   0.691E-06 0.729E-06 -.444E-03
   -.413E-04 -.136E-02 0.106E+03   0.336E-04 0.132E-02 -.104E+03   0.700E-05 0.320E-04 -.159E+01   -.643E-07 0.924E-06 0.175E-02
   0.154E-02 0.164E-02 0.740E+02   -.152E-02 -.163E-02 -.744E+02   -.233E-04 -.130E-04 0.415E+00   0.178E-05 0.172E-05 -.110E-02
   0.942E+01 0.408E+02 -.114E+02   -.105E+02 -.401E+02 0.113E+02   0.106E+01 -.762E+00 0.125E+00   -.518E-03 0.394E-04 0.151E-03
   0.384E+02 0.313E+02 -.817E+01   -.406E+02 -.307E+02 0.887E+01   0.218E+01 -.603E+00 -.694E+00   -.165E-03 0.345E-03 0.453E-03
   0.836E+01 0.391E+02 0.237E+02   -.955E+01 -.382E+02 -.238E+02   0.119E+01 -.930E+00 0.892E-01   -.520E-03 0.583E-04 -.693E-03
   -.152E+02 -.443E+02 -.251E+02   0.162E+02 0.435E+02 0.252E+02   -.102E+01 0.753E+00 -.912E-01   0.488E-03 -.504E-04 -.427E-03
   -.141E+02 -.493E+02 0.199E+02   0.143E+02 0.485E+02 -.194E+02   -.206E+00 0.826E+00 -.583E+00   0.277E-03 0.141E-03 0.575E-03
   -.983E+01 -.412E+02 0.652E+01   0.109E+02 0.405E+02 -.663E+01   -.109E+01 0.635E+00 0.109E+00   0.547E-03 -.106E-03 -.151E-03
   -.401E+02 -.123E+02 -.114E+02   0.399E+02 0.110E+02 0.113E+02   0.132E+00 0.130E+01 0.125E+00   0.227E-03 -.470E-03 0.152E-03
   -.463E+02 0.176E+02 -.817E+01   0.469E+02 -.198E+02 0.886E+01   -.569E+00 0.219E+01 -.694E+00   -.217E-03 -.316E-03 0.453E-03
   -.381E+02 -.123E+02 0.237E+02   0.379E+02 0.108E+02 -.238E+02   0.210E+00 0.150E+01 0.893E-01   0.210E-03 -.481E-03 -.692E-03
   0.459E+02 0.902E+01 -.251E+02   -.458E+02 -.777E+01 0.252E+02   -.143E+00 -.126E+01 -.912E-01   -.202E-03 0.446E-03 -.426E-03
   0.497E+02 0.125E+02 0.199E+02   -.491E+02 -.119E+02 -.194E+02   -.612E+00 -.591E+00 -.583E+00   -.262E-03 0.170E-03 0.574E-03
   0.406E+02 0.121E+02 0.652E+01   -.406E+02 -.108E+02 -.663E+01   -.534E-02 -.126E+01 0.109E+00   -.181E-03 0.528E-03 -.151E-03
   0.306E+02 -.286E+02 -.114E+02   -.295E+02 0.291E+02 0.113E+02   -.119E+01 -.534E+00 0.125E+00   0.293E-03 0.430E-03 0.152E-03
   0.795E+01 -.489E+02 -.817E+01   -.634E+01 0.505E+02 0.886E+01   -.161E+01 -.159E+01 -.694E+00   0.383E-03 -.297E-04 0.454E-03
   0.297E+02 -.268E+02 0.237E+02   -.283E+02 0.274E+02 -.238E+02   -.140E+01 -.566E+00 0.893E-01   0.311E-03 0.423E-03 -.693E-03
   -.308E+02 0.353E+02 -.251E+02   0.296E+02 -.358E+02 0.252E+02   0.116E+01 0.505E+00 -.912E-01   -.287E-03 -.397E-03 -.428E-03
   -.357E+02 0.369E+02 0.199E+02   0.348E+02 -.366E+02 -.194E+02   0.818E+00 -.235E+00 -.583E+00   -.145E-04 -.309E-03 0.573E-03
   -.307E+02 0.291E+02 0.652E+01   0.296E+02 -.297E+02 -.663E+01   0.109E+01 0.626E+00 0.109E+00   -.367E-03 -.421E-03 -.152E-03
   0.171E-04 0.118E-03 -.955E+02   -.186E-04 -.131E-03 0.103E+03   0.814E-06 0.132E-04 -.786E+01   0.742E-07 0.405E-07 -.860E-04
   -.106E-03 0.160E-03 -.759E+02   0.117E-03 -.178E-03 0.838E+02   -.106E-04 0.200E-04 -.787E+01   -.847E-07 0.819E-07 0.562E-04
   0.338E-04 -.789E-04 -.783E+02   -.328E-04 0.832E-04 0.862E+02   0.150E-05 -.417E-05 -.787E+01   -.134E-06 0.130E-06 -.367E-04
   -.232E-03 -.177E-03 -.687E+02   0.264E-03 0.188E-03 0.766E+02   -.333E-04 -.886E-05 -.790E+01   -.141E-06 -.460E-07 -.148E-03
 -----------------------------------------------------------------------------------------------
   -.497E-03 -.974E-04 -.994E+02   0.455E-12 0.598E-12 -.568E-12   0.409E-03 0.217E-03 0.994E+02   0.564E-05 -.107E-04 -.344E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82941      0.67537      0.42965        -0.000321     -0.002179      0.001510
      2.65445      0.65528      7.33500        -0.004184     -0.004161      0.001543
      2.78513      0.65521     14.28573        -0.004137     -0.003554      0.005569
      1.83031      7.53908      6.39854        -0.005252      0.000410      0.001037
      1.88338      7.63071     13.25568         0.002380      0.000167     -0.002429
      1.87470      7.54608     20.21297        -0.002452     -0.000512     -0.000203
      7.55257      2.11265      0.42965         0.002058      0.000796      0.001525
      7.65746      1.97116      7.33502         0.005691     -0.001552      0.001528
      7.59218      2.08438     14.28574         0.005156     -0.001805      0.005567
     -2.66812      6.08797      6.39854         0.002259     -0.004753      0.001030
     -2.77402      6.08812     13.25567        -0.001335      0.001979     -0.002432
     -2.69638      6.12292     20.21297         0.001670     -0.001877     -0.000200
      3.94626      5.48439      0.42965        -0.001717      0.001375      0.001522
      4.01634      5.64597      7.33502        -0.001518      0.005708      0.001547
      3.95094      5.53282     14.28574        -0.001013      0.005364      0.005567
      0.83780      2.91777      6.39854         0.002984      0.004329      0.001028
      0.89063      2.82597     13.25567        -0.001090     -0.002121     -0.002441
      0.82167      2.87582     20.21296         0.000789      0.002382     -0.000199
      1.93898      7.60639      3.89387        -0.001098      0.000618      0.002196
      1.70038      7.51508     10.74443        -0.007188      0.000191     -0.003081
      1.93912      7.59695     17.71073        -0.001218      0.001327      0.001377
      2.90726      0.73460      2.92935         0.004991      0.002180      0.000075
      2.70777      0.69010      9.80041         0.001629     -0.000054      0.000718
      2.95594      0.75520     16.77931         0.010150      0.002773      0.004371
     -2.78075      6.14842      3.89387         0.000052     -0.001229      0.002181
     -2.58235      5.98743     10.74443         0.003425     -0.006327     -0.003080
     -2.77263      6.15326     17.71073        -0.000543     -0.001727      0.001385
      7.46234      2.15046      2.92935        -0.004384      0.003241      0.000065
      7.60060      1.99996      9.80042        -0.000773      0.001423      0.000749
      7.42016      2.18233     16.77932        -0.007466      0.007400      0.004373
      0.84176      2.78999      3.89387         0.001035      0.000654      0.002184
      0.88198      3.04232     10.74442         0.003758      0.006132     -0.003080
      0.83351      2.79461     17.71073         0.001770      0.000396      0.001382
      3.95863      5.38735      2.92935        -0.000566     -0.005436      0.000059
      4.01984      5.58233      9.80043        -0.000842     -0.001369      0.000758
      3.95213      5.33488     16.77932        -0.002670     -0.010165      0.004368
     -0.84555      4.02437      1.68413         0.000311      0.002404      0.001368
     -0.81222      3.96574      8.56266         0.000533      0.004488      0.000065
     -0.83527      4.01561     15.52368         0.000656      0.001771      0.000359
      5.63389      4.22608      5.14289        -0.001359     -0.001670      0.000179
      5.67432      4.16894     11.99008        -0.002796      0.001682      0.000615
      5.62755      4.23985     18.96486         0.000040     -0.002554      0.000820
      1.71364      5.52795      1.68413        -0.002236     -0.000942      0.001361
      1.74776      5.58613      8.56267        -0.004158     -0.001773      0.000072
      1.71610      5.54125     15.52369        -0.001864     -0.000339      0.000363
      3.07532      2.76606      5.14289         0.002120     -0.000348      0.000175
      3.10459      2.82963     11.99006        -0.000066     -0.003282      0.000609
      3.06657      2.75368     18.96485         0.002196      0.001310      0.000820
     -0.86809      6.99250      1.68413         0.001918     -0.001471      0.001367
     -0.93554      6.99294      8.56266         0.003602     -0.002656      0.000066
     -0.88082      6.98798     15.52368         0.001202     -0.001452      0.000359
      5.61902      1.28027      5.14289        -0.000758      0.002010      0.000179
      5.54934      1.27384     11.99007         0.002857      0.001576      0.000610
      5.63412      1.27889     18.96485        -0.002229      0.001239      0.000831
      5.02395      1.02944      1.62916         0.001865      0.000428     -0.004740
      4.86288      1.04856      8.52210        -0.002177     -0.000658     -0.003098
      5.02743      1.01879     15.40796         0.002318     -0.000021     -0.006774
     -0.26452      7.24082      5.07383        -0.002925      0.000329     -0.002110
     -0.34183      7.23394     12.13233        -0.000962      0.000568      0.003921
     -0.24668      7.23780     18.92321        -0.002055     -0.000587     -0.001573
      6.14867      3.83614      1.62915        -0.001297      0.001425     -0.004691
      6.21264      3.68710      8.52208         0.001636     -0.001556     -0.003132
      6.15615      3.84449     15.40795        -0.001131      0.002017     -0.006783
     -1.36241      4.42292      5.07383         0.001182     -0.002695     -0.002098
     -1.31777      4.35942     12.13235        -0.000012     -0.001123      0.003919
     -1.36871      4.43989     18.92321         0.001545     -0.001487     -0.001579
      3.15563      3.40683      1.62915        -0.000579     -0.001840     -0.004688
      3.25273      3.53675      8.52209         0.000522      0.002197     -0.003132
      3.14465      3.40914     15.40795        -0.001166     -0.001999     -0.006782
      1.62691      4.88107      5.07383         0.001741      0.002371     -0.002102
      1.65961      4.95148     12.13234         0.000987      0.000548      0.003923
      1.61538      4.86713     18.92321         0.000515      0.002081     -0.001578
      4.77608      8.27241      1.91602        -0.000001     -0.000001      0.001832
      9.55215      0.00000     11.88154         0.000001     -0.000001     -0.010828
      4.77608      8.27240     15.89593         0.000003      0.000002      0.004460
     -0.00000      0.00000      5.29317        -0.000004     -0.000004      0.001833
      9.55215      0.00000     19.18155         0.000001     -0.000001      0.001223
      1.19490      2.07251      1.63766         0.001132      0.001450     -0.000297
      1.28367      2.34752      8.62720         0.000734     -0.000988     -0.000443
      1.17842      2.03742     15.46342        -0.000356      0.002613     -0.000851
      3.57711      6.21239      5.07391        -0.000556     -0.000251     -0.001553
      3.66177      6.41458     12.06807         0.001105     -0.003397     -0.000997
      3.57938      6.19531     18.91594        -0.001598     -0.000657      0.000790
      2.38379      8.27096      1.63766        -0.001817      0.000256     -0.000296
      2.10124      8.21034      8.62721         0.000482      0.001133     -0.000453
      7.19848      0.00183     15.46343        -0.002062     -0.001554     -0.000875
     -2.39257      8.26408      5.07390         0.000488     -0.000353     -0.001554
     -2.61000      8.23632     12.06806         0.002396      0.002652     -0.000994
      2.39717      0.00219     18.91594         0.001367     -0.001064      0.000795
     -3.57869      6.20135      1.63766         0.000692     -0.001705     -0.000296
     -3.38490      5.98697      8.62721        -0.001226     -0.000145     -0.000442
      5.95133      6.23315     15.46342         0.002383     -0.001009     -0.000874
     -1.18454      2.06834      5.07390         0.000059      0.000603     -0.001549
     -1.05178      1.89393     12.06807        -0.003501      0.000742     -0.000997
      8.35168      2.07492     18.91594         0.000239      0.001714      0.000793
     -0.00000      5.51493      6.83257         0.000003      0.000004      0.000022
      0.00001      5.51495     13.81594         0.000002     -0.000002      0.000114
      0.00000      5.51494     20.65682         0.000001      0.000000     -0.000335
      4.77607      2.75746      6.80523        -0.000003      0.000002      0.000821
      4.77607      2.75747     13.71831         0.000003     -0.000005      0.000647
      4.77608      2.75747     20.62850         0.000002      0.000003      0.000545
      4.77608      2.75747      3.37014         0.000001     -0.000003     -0.002456
      4.77609      2.75748     10.34820         0.000000     -0.000000     -0.003949
      4.77608      2.75748     17.18700         0.000002     -0.000006     -0.000861
     -0.00000      5.51494      3.35082        -0.000001     -0.000002      0.003415
     -0.00000      5.51494     10.40447        -0.000000     -0.000007     -0.001982
     -0.00000      5.51494     17.19876         0.000001     -0.000003      0.002197
      3.66957      0.25156      1.66284         0.002327     -0.000180     -0.000344
      3.51680      0.23902      8.56266        -0.000563     -0.002898     -0.000462
      3.66969      0.25050     15.49316         0.002369     -0.000589      0.001810
      1.08758      8.02250      5.12239        -0.003071      0.000706      0.001001
      0.99976      8.01665     12.04589        -0.000906     -0.000582     -0.000204
      1.10539      8.02226     18.94821        -0.002291      0.000749      0.000075
      7.49952      3.05215      1.66284        -0.001011      0.002110     -0.000345
      7.58676      2.92613      8.56267         0.002803      0.000972     -0.000455
      7.50038      3.05279     15.49316        -0.000662      0.002344      0.001814
     -2.71541      5.20304      5.12239         0.000923     -0.003012      0.001006
     -2.66642      5.12991     12.04590         0.000957     -0.000496     -0.000204
     -2.72410      5.21858     18.94821         0.000492     -0.002362      0.000073
      3.15915      4.96870      1.66284        -0.001323     -0.001931     -0.000348
      3.22467      5.10726      8.56267        -0.002234      0.001925     -0.000483
      3.15817      4.96912     15.49317        -0.001690     -0.001758      0.001815
      1.62782      3.31928      5.12239         0.002147      0.002300      0.001010
      1.66666      3.39827     12.04589        -0.000050      0.001067     -0.000211
      1.61870      3.30398     18.94821         0.001805      0.001604      0.000075
      4.77608      8.27241      6.26902         0.000000     -0.000001     -0.002075
      4.77608      8.27241     20.15931         0.000001      0.000001     -0.000697
      4.77608      8.27241      2.89409         0.000003     -0.000001      0.001060
      4.77608      8.27241     16.87339        -0.000001      0.000001      0.004298
 -----------------------------------------------------------------------------------
    total drift:                               -0.000083      0.000109     -0.006567


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -917.82170683 eV

  energy  without entropy=     -917.82170683  energy(sigma->0) =     -917.82170683
 
 d Force = 0.2974249E-03[ 0.256E-03, 0.339E-03]  d Energy = 0.2999267E-03-0.250E-05
 d Force = 0.1984665E+00[ 0.197E+00, 0.199E+00]  d Ewald  = 0.1984652E+00 0.129E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -43.15056     -0.00105      0.00010
     -0.00105    -43.15192      0.00013
      0.00010      0.00013    -43.47716
  FORCES: max atom, RMS     0.011393    0.004082
  FORCE total and by dimension    0.046366    0.010828
  Stress total and by dimension   74.928784   43.477157
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.415E-04   g(Stress)= 0.000E+00

 retain information from N=  6 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  13.0598
 eigenvalue spectrum of G is 33.5927 33.5927  5.9835  1.0442  2.0727  2.0727


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


    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   :      60749.25 KBytes
  max/ min on nodes  :       5674.58       4738.69

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.85: real time   11.91


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.70: real time    1.70
       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  :  4284
 total energy-change (2. order) : 0.1616566E-03  (-0.2131175E-01)
 number of electron     855.9999956 magnetization 
 augmentation part      122.1260859 magnetization 

 Broyden mixing:
  rms(total) = 0.76446E-02    rms(broyden)= 0.75844E-02
  rms(prec ) = 0.78309E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48540.15197418
  -Hartree energ DENC   =    -17754.43351379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24929032
  PAW double counting   =    101298.78270369  -101292.12970713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.67060390
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82154571 eV

  energy without entropy =     -917.82154571  energy(sigma->0) =     -917.82154571


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




----------------------------------------- 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) :-0.4612557E-03  (-0.5160859E-03)
 number of electron     855.9999956 magnetization 
 augmentation part      122.1260332 magnetization 

 Broyden mixing:
  rms(total) = 0.38233E-02    rms(broyden)= 0.38074E-02
  rms(prec ) = 0.40450E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8367
  0.8367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48540.15197418
  -Hartree energ DENC   =    -17754.42288287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24904000
  PAW double counting   =    101298.29581253  -101291.64312745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.68113427
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82200697 eV

  energy without entropy =     -917.82200697  energy(sigma->0) =     -917.82200697


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




----------------------------------------- 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  :  5175
 total energy-change (2. order) : 0.3907559E-04  (-0.1756424E-04)
 number of electron     855.9999956 magnetization 
 augmentation part      122.1260658 magnetization 

 Broyden mixing:
  rms(total) = 0.26739E-02    rms(broyden)= 0.26723E-02
  rms(prec ) = 0.28496E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6961
  1.0357  2.3566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48540.15197418
  -Hartree energ DENC   =    -17754.41489938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24854023
  PAW double counting   =    101297.98410433  -101291.33215854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.68783964
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82196789 eV

  energy without entropy =     -917.82196789  energy(sigma->0) =     -917.82196789


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




----------------------------------------- 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    0.78: 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  :  4243
 total energy-change (2. order) : 0.7784314E-05  (-0.1966208E-04)
 number of electron     855.9999956 magnetization 
 augmentation part      122.1262493 magnetization 

 Broyden mixing:
  rms(total) = 0.14760E-02    rms(broyden)= 0.14749E-02
  rms(prec ) = 0.15717E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2432
  2.2221  0.9713  0.5361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48540.15197418
  -Hartree energ DENC   =    -17754.40963033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24767939
  PAW double counting   =    101297.24900028  -101290.59912098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.69017357
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82196011 eV

  energy without entropy =     -917.82196011  energy(sigma->0) =     -917.82196011


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




----------------------------------------- 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    0.89: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.44

 eigenvalue-minimisations  :  5017
 total energy-change (2. order) : 0.6361603E-05  (-0.8732263E-06)
 number of electron     855.9999956 magnetization 
 augmentation part      122.1262408 magnetization 

 Broyden mixing:
  rms(total) = 0.93854E-03    rms(broyden)= 0.93851E-03
  rms(prec ) = 0.99887E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3759
  2.2102  1.1676  1.1676  0.9582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48540.15197418
  -Hartree energ DENC   =    -17754.41232483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24789791
  PAW double counting   =    101297.33011172  -101290.68017551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.68774814
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82195375 eV

  energy without entropy =     -917.82195375  energy(sigma->0) =     -917.82195375


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




----------------------------------------- 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    0.77: real time    0.77
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.32

 eigenvalue-minimisations  :  4102
 total energy-change (2. order) : 0.7109775E-06  (-0.2498293E-05)
 number of electron     855.9999956 magnetization 
 augmentation part      122.1261315 magnetization 

 Broyden mixing:
  rms(total) = 0.34347E-03    rms(broyden)= 0.34249E-03
  rms(prec ) = 0.36940E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2916
  2.3029  1.0483  1.0483  1.0292  1.0292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48540.15197418
  -Hartree energ DENC   =    -17754.41661447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24828445
  PAW double counting   =    101297.44020536  -101290.79013942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.68397406
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82195303 eV

  energy without entropy =     -917.82195303  energy(sigma->0) =     -917.82195303


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




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

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) : 0.5290931E-06  (-0.1504916E-06)
 number of electron     855.9999956 magnetization 
 augmentation part      122.1261315 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48540.15197418
  -Hartree energ DENC   =    -17754.41548927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.24811491
  PAW double counting   =    101297.41461595  -101290.76461160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.68486759
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.82195251 eV

  energy without entropy =     -917.82195251  energy(sigma->0) =     -917.82195251


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




 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 -71.6045       2 -71.9202       3 -71.2669       4 -71.7881       5 -71.2728
       6 -71.4638       7 -71.6045       8 -71.9202       9 -71.2669      10 -71.7881
      11 -71.2728      12 -71.4638      13 -71.6045      14 -71.9202      15 -71.2669
      16 -71.7881      17 -71.2728      18 -71.4638      19 -71.7755      20 -71.4349
      21 -71.4240      22 -71.6494      23 -71.7774      24 -71.3101      25 -71.7755
      26 -71.4349      27 -71.4240      28 -71.6494      29 -71.7774      30 -71.3100
      31 -71.7755      32 -71.4349      33 -71.4240      34 -71.6494      35 -71.7774
      36 -71.3101      37 -71.8612      38 -72.1028      39 -71.5635      40 -72.0201
      41 -71.5545      42 -71.6664      43 -71.8613      44 -72.1028      45 -71.5635
      46 -72.0201      47 -71.5545      48 -71.6664      49 -71.8612      50 -72.1028
      51 -71.5635      52 -72.0202      53 -71.5545      54 -71.6664      55 -71.8369
      56 -72.2215      57 -71.5148      58 -71.9937      59 -71.4136      60 -71.6646
      61 -71.8369      62 -72.2215      63 -71.5148      64 -71.9937      65 -71.4136
      66 -71.6646      67 -71.8369      68 -72.2215      69 -71.5148      70 -71.9937
      71 -71.4136      72 -71.6646      73 -71.3321      74 -68.5450      75 -70.8942
      76 -71.6128      77 -71.1836      78 -44.7427      79 -45.2793      80 -44.4425
      81 -44.8660      82 -43.7942      83 -44.5732      84 -44.7427      85 -45.2793
      86 -44.4425      87 -44.8659      88 -43.7942      89 -44.5732      90 -44.7427
      91 -45.2793      92 -44.4425      93 -44.8660      94 -43.7942      95 -44.5732
      96 -45.2835      97 -44.6009      98 -44.9476      99 -45.1822     100 -44.6486
     101 -44.8458     102 -45.1220     103 -45.0039     104 -44.8355     105 -45.0215
     106 -44.9219     107 -44.7107     108 -86.6837     109 -86.9430     110 -86.3617
     111 -86.8355     112 -86.3587     113 -86.5003     114 -86.6837     115 -86.9430
     116 -86.3617     117 -86.8355     118 -86.3587     119 -86.5003     120 -86.6837
     121 -86.9430     122 -86.3617     123 -86.8355     124 -86.3587     125 -86.5003
     126 -36.4601     127 -35.9278     128 -36.0623     129 -35.5795
 
 
 
 E-fermi :   3.5417     XC(G=0):  -9.9385     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4109      2.00000
      2     -36.4098      2.00000
      3     -36.4098      2.00000
      4     -36.3924      2.00000
      5     -36.3123      2.00000
      6     -36.2323      2.00000
      7     -36.1457      2.00000
      8     -36.1275      2.00000
      9     -36.0594      2.00000
     10     -36.0336      2.00000
     11     -35.9969      2.00000
     12     -35.9940      2.00000
     13     -35.9940      2.00000
     14     -35.9706      2.00000
     15     -35.9394      2.00000
     16     -35.8693      2.00000
     17     -35.8667      2.00000
     18     -35.8667      2.00000
     19     -35.8345      2.00000
     20     -35.7703      2.00000
     21     -35.7240      2.00000
     22     -35.6996      2.00000
     23     -35.6970      2.00000
     24     -35.6970      2.00000
     25     -35.5655      2.00000
     26     -35.5623      2.00000
     27     -35.5623      2.00000
     28     -34.9476      2.00000
     29     -34.9378      2.00000
     30     -34.9378      2.00000
     31     -18.6245      2.00000
     32     -18.6245      2.00000
     33     -18.6228      2.00000
     34     -18.5466      2.00000
     35     -18.4949      2.00000
     36     -18.4949      2.00000
     37     -18.3918      2.00000
     38     -18.3314      2.00000
     39     -18.3314      2.00000
     40     -18.2188      2.00000
     41     -18.1575      2.00000
     42     -18.1562      2.00000
     43     -18.1562      2.00000
     44     -18.0902      2.00000
     45     -18.0902      2.00000
     46     -18.0455      2.00000
     47     -17.9716      2.00000
     48     -17.9716      2.00000
     49     -17.8003      2.00000
     50     -17.7080      2.00000
     51     -17.6982      2.00000
     52     -17.6982      2.00000
     53     -17.6264      2.00000
     54     -17.5742      2.00000
     55     -17.5373      2.00000
     56     -17.5373      2.00000
     57     -17.4877      2.00000
     58     -17.4824      2.00000
     59     -17.4824      2.00000
     60     -17.4483      2.00000
     61     -17.4362      2.00000
     62     -17.4362      2.00000
     63     -17.4171      2.00000
     64     -17.3727      2.00000
     65     -17.3681      2.00000
     66     -17.3681      2.00000
     67     -17.3422      2.00000
     68     -17.2971      2.00000
     69     -17.2971      2.00000
     70     -17.2754      2.00000
     71     -17.2754      2.00000
     72     -17.2678      2.00000
     73     -17.2459      2.00000
     74     -17.2459      2.00000
     75     -17.2128      2.00000
     76     -17.2035      2.00000
     77     -17.2035      2.00000
     78     -17.1893      2.00000
     79     -17.1584      2.00000
     80     -17.1584      2.00000
     81     -17.1309      2.00000
     82     -17.1209      2.00000
     83     -17.1209      2.00000
     84     -17.1070      2.00000
     85     -17.0985      2.00000
     86     -17.0985      2.00000
     87     -17.0684      2.00000
     88     -17.0638      2.00000
     89     -17.0638      2.00000
     90     -17.0458      2.00000
     91     -17.0458      2.00000
     92     -17.0415      2.00000
     93     -17.0199      2.00000
     94     -17.0141      2.00000
     95     -17.0141      2.00000
     96     -16.9956      2.00000
     97     -16.9688      2.00000
     98     -16.9688      2.00000
     99     -16.9603      2.00000
    100     -16.9467      2.00000
    101     -16.9466      2.00000
    102     -16.9278      2.00000
    103     -16.9278      2.00000
    104     -16.9004      2.00000
    105     -16.9004      2.00000
    106     -16.9004      2.00000
    107     -16.8659      2.00000
    108     -16.8556      2.00000
    109     -16.8556      2.00000
    110     -16.8238      2.00000
    111     -16.8158      2.00000
    112     -16.8158      2.00000
    113     -16.8059      2.00000
    114     -16.7903      2.00000
    115     -16.7903      2.00000
    116     -16.7645      2.00000
    117     -16.7478      2.00000
    118     -16.7478      2.00000
    119     -16.7105      2.00000
    120     -16.6815      2.00000
    121     -16.6815      2.00000
    122     -16.6687      2.00000
    123     -16.6687      2.00000
    124     -16.6050      2.00000
    125     -16.5991      2.00000
    126     -16.5991      2.00000
    127     -16.5516      2.00000
    128     -16.4780      2.00000
    129     -16.4780      2.00000
    130     -16.3005      2.00000
    131     -16.2018      2.00000
    132     -16.2018      2.00000
    133     -16.1831      2.00000
    134     -16.1520      2.00000
    135     -16.1520      2.00000
    136     -16.1080      2.00000
    137     -15.9546      2.00000
    138     -15.9546      2.00000
    139     -15.8067      2.00000
    140     -15.7589      2.00000
    141     -15.7589      2.00000
    142     -15.6871      2.00000
    143     -15.6871      2.00000
    144     -15.6378      2.00000
    145     -15.5928      2.00000
    146     -15.5824      2.00000
    147     -15.5824      2.00000
    148     -15.5168      2.00000
    149     -15.5168      2.00000
    150     -15.4754      2.00000
    151     -15.4695      2.00000
    152     -15.4414      2.00000
    153     -15.4414      2.00000
    154     -15.4288      2.00000
    155     -15.4201      2.00000
    156     -15.4201      2.00000
    157     -15.4024      2.00000
    158     -15.3748      2.00000
    159     -15.3748      2.00000
    160     -15.3200      2.00000
    161     -15.3200      2.00000
    162     -15.3119      2.00000
    163     -15.2960      2.00000
    164     -15.2664      2.00000
    165     -15.2664      2.00000
    166     -15.2489      2.00000
    167     -15.2265      2.00000
    168     -15.2265      2.00000
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    170     -15.1762      2.00000
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    389       1.2361      2.00000
    390       1.2425      2.00000
    391       1.2592      2.00000
    392       1.2712      2.00000
    393       1.3063      2.00000
    394       1.3217      2.00000
    395       1.3355      2.00000
    396       1.3406      2.00000
    397       1.3533      2.00000
    398       1.3660      2.00000
    399       1.4022      2.00000
    400       1.4083      2.00000
    401       1.4139      2.00000
    402       1.4320      2.00000
    403       1.4384      2.00000
    404       1.4493      2.00000
    405       1.4605      2.00000
    406       1.4975      2.00000
    407       1.5029      2.00000
    408       1.5299      2.00000
    409       1.5478      2.00000
    410       1.5578      2.00000
    411       1.5737      2.00000
    412       1.5821      2.00000
    413       1.6148      2.00000
    414       1.6388      2.00000
    415       1.6693      2.00000
    416       1.6830      2.00000
    417       1.6898      2.00000
    418       1.7100      2.00000
    419       1.7326      2.00000
    420       1.7815      2.00000
    421       1.7993      2.00000
    422       1.8563      2.00000
    423       1.8712      2.00000
    424       1.9450      2.00000
    425       1.9599      2.00000
    426       3.0407      2.00000
    427       3.0915      2.00000
    428       3.3017      2.00000
    429       6.3160      0.00000
    430       7.7414      0.00000
    431       7.7611      0.00000
    432       7.9453      0.00000
    433       8.0255      0.00000
    434       8.1211      0.00000
    435       8.1725      0.00000
    436       8.2121      0.00000
    437       8.3218      0.00000
    438       8.3472      0.00000
    439       8.3781      0.00000
    440       8.3944      0.00000
    441       8.4233      0.00000
    442       8.4788      0.00000
    443       8.4964      0.00000
    444       8.5245      0.00000
    445       8.5854      0.00000
    446       8.5931      0.00000
    447       8.6250      0.00000
    448       8.6398      0.00000
    449       8.6495      0.00000
    450       8.7028      0.00000
    451       8.7253      0.00000
    452       8.7478      0.00000
    453       8.7742      0.00000
    454       8.7879      0.00000
    455       8.7957      0.00000
    456       8.8128      0.00000
    457       8.8453      0.00000
    458       8.8627      0.00000
    459       8.8715      0.00000
    460       8.9110      0.00000
    461       8.9349      0.00000
    462       8.9483      0.00000
    463       8.9564      0.00000
    464       8.9808      0.00000
    465       8.9885      0.00000
    466       9.0033      0.00000
    467       9.0332      0.00000
    468       9.0486      0.00000
    469       9.0763      0.00000
    470       9.0829      0.00000
    471       9.0933      0.00000
    472       9.1113      0.00000
    473       9.1255      0.00000
    474       9.1667      0.00000
    475       9.1796      0.00000
    476       9.1878      0.00000
    477       9.1914      0.00000
    478       9.2010      0.00000
    479       9.2224      0.00000
    480       9.2345      0.00000
    481       9.2546      0.00000
    482       9.2588      0.00000
    483       9.2751      0.00000
    484       9.2887      0.00000
    485       9.3177      0.00000
    486       9.3351      0.00000
    487       9.3429      0.00000
    488       9.3469      0.00000
    489       9.3559      0.00000
    490       9.3647      0.00000
    491       9.3790      0.00000
    492       9.4068      0.00000
    493       9.4368      0.00000
    494       9.4559      0.00000
    495       9.4648      0.00000
    496       9.4834      0.00000
    497       9.4866      0.00000
    498       9.5068      0.00000
    499       9.5197      0.00000
    500       9.5397      0.00000
    501       9.5612      0.00000
    502       9.5701      0.00000
    503       9.5739      0.00000
    504       9.5819      0.00000
    505       9.6102      0.00000
    506       9.6243      0.00000
    507       9.6358      0.00000
    508       9.6419      0.00000
    509       9.6691      0.00000
    510       9.6951      0.00000
    511       9.7136      0.00000
    512       9.7275      0.00000
    513       9.7297      0.00000
    514       9.7434      0.00000
    515       9.7606      0.00000
    516       9.7651      0.00000
    517       9.7837      0.00000
    518       9.7908      0.00000
    519       9.8145      0.00000
    520       9.8589      0.00000
    521       9.8685      0.00000
    522       9.8900      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
 12.391 -15.094   0.022  -0.067  -0.044  -0.028   0.084   0.055
-15.094  18.406  -0.028   0.085   0.056   0.036  -0.108  -0.070
  0.022  -0.028  -8.586   0.026   0.020  10.336  -0.034  -0.027
 -0.067   0.085   0.026  -8.664  -0.053  -0.034  10.440   0.071
 -0.044   0.056   0.020  -0.053  -8.618  -0.027   0.071  10.379
 -0.028   0.036  10.336  -0.034  -0.027 -12.293   0.046   0.036
  0.084  -0.108  -0.034  10.440   0.071   0.046 -12.432  -0.096
  0.055  -0.070  -0.027   0.071  10.379   0.036  -0.096 -12.351
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.084   0.254   0.167  -0.036   0.112   0.073
  0.522   0.138  -0.079   0.237   0.156  -0.020   0.061   0.040
 -0.084  -0.079   2.210  -0.037  -0.044   0.262  -0.036  -0.031
  0.254   0.237  -0.037   2.379   0.113  -0.036   0.378   0.080
  0.167   0.156  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.036  -0.020   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.112   0.061  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.26: 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  3115.06644  3115.06644  3115.06644
  Ewald  -16560.32444-16560.32077-15419.96418    -0.00344    -0.00768    -0.00685
  Hartree  5711.21570  5711.21794  6331.98908    -0.00222    -0.00347    -0.00247
  E(xc)   -4016.75832 -4016.75845 -4012.67713    -0.00013    -0.00001    -0.00001
  Local   -2265.02384 -2265.03282 -3983.82177     0.00295     0.01074     0.00913
  n-local -2153.21740 -2153.21692 -2165.71769     0.00091    -0.00009    -0.00018
  augment  1155.44159  1155.44380  1157.96412     0.00140     0.00004     0.00001
  Kinetic 14970.40932 14970.40867 14933.71363    -0.00048     0.00058     0.00045
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.19096   -43.19213   -43.44752    -0.00102     0.00011     0.00008
  in kB     -42.23527   -42.23642   -42.48616    -0.00100     0.00011     0.00008
  external pressure =      -42.32 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.944E+02 0.613E+01 0.942E+02   -.112E+03 0.301E+01 -.122E+03   0.178E+02 -.914E+01 0.273E+02   -.541E-03 -.401E-03 0.280E-03
   0.148E+03 0.917E+01 0.578E+02   -.167E+03 -.350E-01 -.842E+02   0.185E+02 -.914E+01 0.265E+02   -.418E-03 -.356E-03 0.671E-04
   0.977E+02 0.683E+01 0.139E+03   -.116E+03 0.166E+01 -.167E+03   0.184E+02 -.849E+01 0.274E+02   -.964E-03 -.243E-03 -.152E-03
   -.117E+03 -.111E+02 -.134E+03   0.133E+03 0.286E+00 0.161E+03   -.166E+02 0.109E+02 -.270E+02   -.204E-03 0.248E-03 -.170E-04
   -.102E+03 -.105E+02 -.710E+02   0.121E+03 0.186E+01 0.978E+02   -.189E+02 0.860E+01 -.268E+02   0.662E-03 0.142E-03 0.995E-04
   -.888E+02 0.269E+00 -.102E+03   0.105E+03 -.110E+02 0.129E+03   -.163E+02 0.107E+02 -.268E+02   0.232E-03 0.121E-03 0.369E-03
   -.525E+02 0.787E+02 0.942E+02   0.535E+02 -.987E+02 -.122E+03   -.100E+01 0.200E+02 0.273E+02   0.619E-03 -.269E-03 0.278E-03
   -.821E+02 0.124E+03 0.578E+02   0.835E+02 -.144E+03 -.842E+02   -.134E+01 0.206E+02 0.265E+02   0.516E-03 -.184E-03 0.640E-04
   -.548E+02 0.812E+02 0.139E+03   0.566E+02 -.101E+03 -.167E+03   -.183E+01 0.202E+02 0.274E+02   0.693E-03 -.714E-03 -.149E-03
   0.680E+02 -.955E+02 -.134E+03   -.669E+02 0.115E+03 0.161E+03   -.112E+01 -.198E+02 -.270E+02   -.113E-03 -.301E-03 -.168E-04
   0.599E+02 -.829E+02 -.710E+02   -.620E+02 0.104E+03 0.978E+02   0.200E+01 -.207E+02 -.268E+02   -.456E-03 0.504E-03 0.979E-04
   0.441E+02 -.770E+02 -.102E+03   -.430E+02 0.964E+02 0.129E+03   -.113E+01 -.194E+02 -.268E+02   -.221E-03 0.139E-03 0.369E-03
   -.419E+02 -.849E+02 0.942E+02   0.588E+02 0.957E+02 -.122E+03   -.168E+02 -.109E+02 0.273E+02   -.773E-04 0.669E-03 0.277E-03
   -.662E+02 -.133E+03 0.578E+02   0.834E+02 0.145E+03 -.842E+02   -.172E+02 -.115E+02 0.265E+02   -.991E-04 0.539E-03 0.664E-04
   -.429E+02 -.880E+02 0.139E+03   0.595E+02 0.997E+02 -.167E+03   -.165E+02 -.117E+02 0.274E+02   0.274E-03 0.958E-03 -.152E-03
   0.487E+02 0.107E+03 -.134E+03   -.664E+02 -.116E+03 0.161E+03   0.177E+02 0.891E+01 -.270E+02   0.316E-03 0.519E-04 -.171E-04
   0.418E+02 0.934E+02 -.710E+02   -.587E+02 -.105E+03 0.978E+02   0.169E+02 0.121E+02 -.268E+02   -.208E-03 -.645E-03 0.976E-04
   0.446E+02 0.767E+02 -.102E+03   -.620E+02 -.855E+02 0.129E+03   0.174E+02 0.873E+01 -.268E+02   -.103E-04 -.260E-03 0.369E-03
   -.969E+02 -.949E+01 0.732E+02   0.115E+03 0.682E+00 -.100E+03   -.180E+02 0.881E+01 0.273E+02   0.459E-03 0.226E-03 -.346E-03
   -.114E+03 -.824E+01 0.114E+03   0.130E+03 -.312E+01 -.139E+03   -.153E+02 0.114E+02 0.255E+02   -.339E-03 0.205E-03 0.489E-03
   -.913E+02 -.703E+01 0.118E+03   0.109E+03 -.208E+01 -.146E+03   -.176E+02 0.911E+01 0.275E+02   0.466E-03 0.303E-03 -.540E-03
   0.880E+02 -.181E+01 -.124E+03   -.104E+03 0.127E+02 0.151E+03   0.160E+02 -.109E+02 -.268E+02   -.124E-03 0.299E-04 0.129E-03
   0.139E+03 0.132E+02 -.918E+02   -.156E+03 -.366E+01 0.121E+03   0.178E+02 -.955E+01 -.292E+02   0.204E-04 -.745E-04 0.757E-03
   0.822E+02 -.452E+01 -.802E+02   -.973E+02 0.159E+02 0.107E+03   0.151E+02 -.114E+02 -.273E+02   0.269E-03 -.879E-04 -.272E-03
   0.567E+02 -.792E+02 0.732E+02   -.580E+02 0.991E+02 -.100E+03   0.135E+01 -.200E+02 0.273E+02   -.425E-03 0.285E-03 -.345E-03
   0.643E+02 -.949E+02 0.114E+03   -.621E+02 0.114E+03 -.139E+03   -.218E+01 -.189E+02 0.255E+02   -.865E-05 -.396E-03 0.488E-03
   0.517E+02 -.755E+02 0.118E+03   -.527E+02 0.953E+02 -.146E+03   0.927E+00 -.198E+02 0.275E+02   -.496E-03 0.251E-03 -.540E-03
   -.424E+02 0.771E+02 -.124E+03   0.410E+02 -.964E+02 0.151E+03   0.140E+01 0.193E+02 -.268E+02   0.377E-04 -.122E-03 0.129E-03
   -.807E+02 0.113E+03 -.918E+02   0.813E+02 -.134E+03 0.121E+03   -.606E+00 0.201E+02 -.292E+02   0.528E-04 0.550E-04 0.759E-03
   -.372E+02 0.734E+02 -.802E+02   0.349E+02 -.922E+02 0.107E+03   0.232E+01 0.188E+02 -.273E+02   -.569E-04 0.277E-03 -.270E-03
   0.402E+02 0.886E+02 0.732E+02   -.568E+02 -.998E+02 -.100E+03   0.166E+02 0.112E+02 0.273E+02   -.361E-04 -.513E-03 -.347E-03
   0.500E+02 0.103E+03 0.114E+03   -.675E+02 -.111E+03 -.139E+03   0.175E+02 0.758E+01 0.255E+02   0.348E-03 0.191E-03 0.486E-03
   0.395E+02 0.826E+02 0.118E+03   -.562E+02 -.933E+02 -.146E+03   0.167E+02 0.107E+02 0.275E+02   0.299E-04 -.554E-03 -.540E-03
   -.456E+02 -.753E+02 -.124E+03   0.630E+02 0.837E+02 0.151E+03   -.174E+02 -.846E+01 -.268E+02   0.869E-04 0.922E-04 0.130E-03
   -.578E+02 -.127E+03 -.918E+02   0.750E+02 0.137E+03 0.121E+03   -.171E+02 -.106E+02 -.292E+02   -.728E-04 0.187E-04 0.760E-03
   -.450E+02 -.689E+02 -.802E+02   0.624E+02 0.763E+02 0.107E+03   -.174E+02 -.738E+01 -.273E+02   -.210E-03 -.187E-03 -.271E-03
   -.638E+02 -.248E+02 -.146E+02   0.896E+02 0.440E+02 0.147E+02   -.258E+02 -.192E+02 -.244E-01   -.410E-04 -.191E-03 0.263E-03
   -.559E+02 -.173E+02 -.118E+02   0.800E+02 0.390E+02 0.123E+02   -.242E+02 -.217E+02 -.564E+00   -.167E-03 -.692E-04 0.313E-03
   -.632E+02 -.198E+02 0.224E+02   0.889E+02 0.385E+02 -.218E+02   -.257E+02 -.187E+02 -.569E+00   -.985E-04 -.271E-03 -.570E-03
   0.657E+02 0.213E+02 -.330E+02   -.914E+02 -.405E+02 0.329E+02   0.257E+02 0.193E+02 0.994E-01   -.215E-04 0.160E-03 -.271E-03
   0.672E+02 0.144E+02 0.280E+02   -.933E+02 -.329E+02 -.287E+02   0.260E+02 0.185E+02 0.714E+00   -.120E-03 0.225E-03 0.514E-03
   0.631E+02 0.260E+02 0.762E+01   -.889E+02 -.455E+02 -.779E+01   0.257E+02 0.195E+02 0.172E+00   0.106E-03 0.238E-03 -.957E-04
   0.534E+02 -.429E+02 -.146E+02   -.829E+02 0.555E+02 0.147E+02   0.295E+02 -.127E+02 -.244E-01   0.185E-03 0.595E-04 0.263E-03
   0.429E+02 -.397E+02 -.118E+02   -.738E+02 0.498E+02 0.123E+02   0.309E+02 -.101E+02 -.564E+00   0.144E-03 -.110E-03 0.313E-03
   0.487E+02 -.449E+02 0.224E+02   -.778E+02 0.578E+02 -.218E+02   0.290E+02 -.129E+02 -.569E+00   0.285E-03 0.486E-04 -.571E-03
   -.513E+02 0.463E+02 -.330E+02   0.808E+02 -.589E+02 0.329E+02   -.295E+02 0.126E+02 0.995E-01   -.128E-03 -.989E-04 -.273E-03
   -.461E+02 0.510E+02 0.280E+02   0.751E+02 -.643E+02 -.287E+02   -.290E+02 0.133E+02 0.715E+00   -.135E-03 -.217E-03 0.513E-03
   -.541E+02 0.417E+02 0.762E+01   0.838E+02 -.542E+02 -.779E+01   -.297E+02 0.125E+02 0.172E+00   -.258E-03 -.259E-04 -.958E-04
   0.104E+02 0.677E+02 -.146E+02   -.665E+01 -.996E+02 0.147E+02   -.379E+01 0.319E+02 -.244E-01   -.144E-03 0.131E-03 0.264E-03
   0.130E+02 0.570E+02 -.118E+02   -.628E+01 -.888E+02 0.123E+02   -.668E+01 0.318E+02 -.563E+00   0.223E-04 0.181E-03 0.314E-03
   0.145E+02 0.646E+02 0.224E+02   -.112E+02 -.962E+02 -.218E+02   -.334E+01 0.316E+02 -.569E+00   -.186E-03 0.222E-03 -.571E-03
   -.144E+02 -.675E+02 -.330E+02   0.106E+02 0.994E+02 0.329E+02   0.383E+01 -.319E+02 0.995E-01   0.151E-03 -.619E-04 -.273E-03
   -.211E+02 -.655E+02 0.280E+02   0.181E+02 0.972E+02 -.287E+02   0.298E+01 -.318E+02 0.714E+00   0.253E-03 -.809E-05 0.514E-03
   -.905E+01 -.677E+02 0.762E+01   0.503E+01 0.997E+02 -.779E+01   0.402E+01 -.320E+02 0.172E+00   0.154E-03 -.211E-03 -.948E-04
   -.858E+02 0.113E+02 -.119E+02   0.114E+03 0.363E+01 0.110E+02   -.285E+02 -.149E+02 0.921E+00   0.238E-03 -.359E-03 -.558E-04
   -.706E+02 -.586E+01 -.651E+01   0.967E+02 0.218E+02 0.587E+01   -.261E+02 -.160E+02 0.646E+00   -.664E-04 0.115E-03 0.107E-03
   -.884E+02 0.115E+02 0.331E+02   0.117E+03 0.294E+01 -.350E+02   -.288E+02 -.145E+02 0.189E+01   0.208E-03 -.395E-03 -.108E-02
   0.872E+02 -.151E+02 -.256E+02   -.115E+03 -.222E-01 0.244E+02   0.283E+02 0.151E+02 0.115E+01   -.284E-03 0.439E-03 -.422E-03
   0.106E+03 -.328E+02 0.148E+02   -.136E+03 0.184E+02 -.126E+02   0.304E+02 0.144E+02 -.224E+01   -.245E-03 0.513E-03 0.665E-03
   0.853E+02 -.127E+02 0.802E+01   -.114E+03 -.211E+01 -.867E+01   0.283E+02 0.149E+02 0.656E+00   -.193E-03 0.311E-03 -.182E-03
   0.331E+02 -.800E+02 -.119E+02   -.603E+02 0.972E+02 0.110E+02   0.271E+02 -.172E+02 0.921E+00   0.192E-03 0.385E-03 -.553E-04
   0.404E+02 -.583E+02 -.651E+01   -.673E+02 0.728E+02 0.586E+01   0.269E+02 -.146E+02 0.646E+00   -.680E-04 -.115E-03 0.107E-03
   0.342E+02 -.823E+02 0.331E+02   -.611E+02 0.100E+03 -.350E+02   0.269E+02 -.177E+02 0.189E+01   0.239E-03 0.379E-03 -.108E-02
   -.306E+02 0.830E+02 -.256E+02   0.578E+02 -.100E+03 0.244E+02   -.272E+02 0.170E+02 0.115E+01   -.237E-03 -.466E-03 -.420E-03
   -.244E+02 0.108E+03 0.148E+02   0.521E+02 -.127E+03 -.126E+02   -.277E+02 0.191E+02 -.224E+01   -.324E-03 -.466E-03 0.665E-03
   -.316E+02 0.802E+02 0.802E+01   0.586E+02 -.973E+02 -.867E+01   -.270E+02 0.171E+02 0.656E+00   -.172E-03 -.324E-03 -.183E-03
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 -----------------------------------------------------------------------------------------------
   -.531E-03 -.412E-03 -.995E+02   0.182E-14 -.490E-12 0.000E+00   0.511E-03 0.313E-03 0.995E+02   0.142E-06 0.217E-05 -.334E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82950      0.67498      0.42978        -0.001570     -0.001455      0.000317
      2.65401      0.65456      7.33511        -0.004497     -0.004011      0.001666
      2.78467      0.65489     14.28652        -0.004554     -0.003691      0.003769
      1.82943      7.53917      6.39879        -0.003578      0.000115      0.001663
      1.88359      7.63057     13.25529         0.002745      0.000594     -0.002396
      1.87411      7.54608     20.21303        -0.001312     -0.000517      0.000197
      7.55287      2.11292      0.42978         0.002048     -0.000642      0.000326
      7.65830      1.97114      7.33513         0.005732     -0.001892      0.001668
      7.59269      2.08414     14.28653         0.005481     -0.002097      0.003773
     -2.66776      6.08716      6.39878         0.001677     -0.003150      0.001665
     -2.77400      6.08837     13.25529        -0.001888      0.002084     -0.002401
     -2.69608      6.12240     20.21303         0.001106     -0.000886      0.000198
      3.94587      5.48451      0.42979        -0.000469      0.002094      0.000319
      4.01594      5.64671      7.33513        -0.001223      0.005928      0.001648
      3.95089      5.53339     14.28653        -0.000923      0.005791      0.003771
      0.83832      2.91849      6.39878         0.001887      0.003029      0.001665
      0.89040      2.82587     13.25528        -0.000856     -0.002685     -0.002393
      0.82197      2.87633     20.21303         0.000214      0.001400      0.000199
      1.93870      7.60655      3.89416        -0.000214      0.000449      0.000585
      1.69950      7.51506     10.74406        -0.006033     -0.000577     -0.002864
      1.93883      7.59724     17.71081        -0.000081      0.000627      0.000029
      2.90810      0.73486      2.92939         0.003715      0.002053      0.000925
      2.70804      0.68976      9.80046         0.001317      0.000377      0.001101
      2.95733      0.75541     16.77992         0.008634      0.002959      0.003958
     -2.78074      6.14810      3.89415        -0.000287     -0.000442      0.000609
     -2.58190      5.98668     10.74406         0.003466     -0.004938     -0.002852
     -2.77274      6.15287     17.71081        -0.000457     -0.000396      0.000007
      7.46170      2.15106      2.92939        -0.003636      0.002194      0.000920
      7.60075      2.00037      9.80047        -0.000978      0.000962      0.001104
      7.41929      2.18343     16.77992        -0.006869      0.005993      0.003961
      0.84204      2.79017      3.89415         0.000522     -0.000029      0.000610
      0.88240      3.04308     10.74405         0.002536      0.005473     -0.002860
      0.83391      2.79471     17.71081         0.000589     -0.000243      0.000023
      3.95843      5.38649      2.92939        -0.000095     -0.004238      0.000921
      4.01942      5.58226      9.80047        -0.000345     -0.001320      0.001095
      3.95162      5.33357     16.77993        -0.001751     -0.008942      0.003959
     -0.84554      4.02468      1.68428        -0.001737      0.000979      0.001519
     -0.81210      3.96623      8.56262        -0.001083      0.001688      0.000554
     -0.83526      4.01589     15.52379        -0.000332      0.001007      0.000850
      5.63372      4.22584      5.14293         0.000697     -0.000776     -0.000032
      5.67413      4.16905     11.99021        -0.002439      0.002026      0.000117
      5.62753      4.23954     18.96491         0.001681     -0.001665      0.001330
      1.71337      5.52781      1.68429         0.000027     -0.001995      0.001520
      1.74727      5.58598      8.56263        -0.000896     -0.001780      0.000554
      1.71585      5.54111     15.52380        -0.000705     -0.000812      0.000851
      3.07561      2.76603      5.14293         0.000320      0.000991     -0.000035
      3.10459      2.82941     11.99019        -0.000543     -0.003138      0.000114
      3.06685      2.75382     18.96490         0.000604      0.002289      0.001330
     -0.86783      6.99233      1.68428         0.001707      0.001022      0.001522
     -0.93517      6.99259      8.56262         0.002013      0.000046      0.000550
     -0.88058      6.98783     15.52379         0.001039     -0.000213      0.000844
      5.61890      1.28053      5.14293        -0.001020     -0.000212     -0.000026
      5.54953      1.27394     11.99020         0.002974      0.001098      0.000114
      5.63386      1.27906     18.96491        -0.002280     -0.000625      0.001336
      5.02441      1.02929      1.62860         0.000414      0.000785     -0.003794
      4.86264      1.04854      8.52166        -0.000432     -0.000658     -0.002743
      5.02788      1.01857     15.40717         0.000637      0.000153     -0.006206
     -0.26510      7.24110      5.07371        -0.001073      0.000116     -0.002319
     -0.34223      7.23430     12.13272         0.000347     -0.000787      0.004333
     -0.24711      7.23791     18.92307        -0.000172     -0.000799     -0.001120
      6.14856      3.83662      1.62860        -0.000902      0.000001     -0.003844
      6.21277      3.68690      8.52164         0.000790     -0.000042     -0.002771
      6.15612      3.84499     15.40716        -0.000437      0.000468     -0.006214
     -1.36235      4.42228      5.07371         0.000436     -0.000983     -0.002309
     -1.31789      4.35889     12.13274         0.000504      0.000694      0.004329
     -1.36858      4.43946     18.92308         0.000779      0.000257     -0.001122
      3.15527      3.40650      1.62860         0.000452     -0.000781     -0.003838
      3.25283      3.53696      8.52165        -0.000363      0.000692     -0.002775
      3.14423      3.40886     15.40716        -0.000179     -0.000623     -0.006213
      1.62744      4.88144      5.07370         0.000633      0.000871     -0.002311
      1.66012      4.95164     12.13273        -0.000842      0.000089      0.004330
      1.61568      4.86746     18.92307        -0.000610      0.000545     -0.001120
      4.77608      8.27241      1.91612        -0.000003      0.000000      0.002198
      9.55215      0.00000     11.88005         0.000003      0.000003     -0.008657
      4.77608      8.27240     15.89637         0.000001      0.000007      0.005140
     -0.00000      0.00000      5.29318        -0.000006     -0.000004     -0.001471
      9.55215      0.00000     19.18157         0.000001      0.000001      0.000243
      1.19475      2.07259      1.63763         0.002101      0.001200     -0.000216
      1.28378      2.34742      8.62713         0.001017     -0.000847     -0.000564
      1.17817      2.03749     15.46321         0.000379      0.002698      0.000134
      3.57738      6.21239      5.07373        -0.001881      0.000253     -0.001294
      3.66225      6.41428     12.06807        -0.000039     -0.002553     -0.001152
      3.57950      6.19526     18.91597        -0.002721     -0.000215      0.001098
      2.38379      8.27079      1.63763        -0.002089      0.001226     -0.000217
      2.10127      8.21049      8.62714         0.000224      0.001310     -0.000559
      7.19855      0.00158     15.46321        -0.002513     -0.001022      0.000136
     -2.39271      8.26431      5.07373         0.000719     -0.001750     -0.001294
     -2.60999      8.23688     12.06807         0.002241      0.001245     -0.001149
      2.39715      0.00231     18.91597         0.001549     -0.002259      0.001092
     -3.57853      6.20143      1.63763        -0.000013     -0.002417     -0.000215
     -3.38505      5.98692      8.62713        -0.001243     -0.000455     -0.000561
      5.95151      6.23333     15.46321         0.002150     -0.001665      0.000140
     -1.18468      2.06811      5.07373         0.001154      0.001506     -0.001289
     -1.05227      1.89366     12.06807        -0.002205      0.001309     -0.001153
      8.35158      2.07484     18.91597         0.001179      0.002463      0.001101
     -0.00000      5.51494      6.83268         0.000000      0.000006     -0.000653
      0.00001      5.51495     13.81594         0.000004     -0.000000      0.000637
      0.00000      5.51494     20.65685         0.000000      0.000001     -0.000349
      4.77607      2.75746      6.80510        -0.000002      0.000001      0.001638
      4.77607      2.75747     13.71837         0.000002     -0.000004     -0.000851
      4.77608      2.75747     20.62843        -0.000000      0.000003      0.000305
      4.77608      2.75747      3.36995         0.000002      0.000001     -0.002317
      4.77609      2.75748     10.34809        -0.000001      0.000002     -0.004400
      4.77608      2.75748     17.18706         0.000004     -0.000003     -0.001564
     -0.00000      5.51494      3.35103        -0.000004     -0.000001      0.003044
     -0.00000      5.51494     10.40440         0.000003     -0.000002     -0.002254
     -0.00000      5.51494     17.19893         0.000002      0.000002      0.001785
      3.67003      0.25146      1.66279         0.000462     -0.001212     -0.000430
      3.51683      0.23860      8.56257        -0.000881     -0.001748     -0.000562
      3.67013      0.25040     15.49339         0.000406     -0.000347      0.001001
      1.08705      8.02266      5.12252        -0.000836      0.000901      0.000458
      0.99954      8.01663     12.04583         0.000256      0.001120     -0.000140
      1.10495      8.02239     18.94823        -0.000535      0.000494      0.000111
      7.49938      3.05261      1.66279         0.000823      0.001014     -0.000415
      7.58710      2.92636      8.56258         0.001949      0.000142     -0.000556
      7.50025      3.05323     15.49339         0.000094      0.000543      0.000991
     -2.71528      5.20249      5.12252        -0.000354     -0.001152      0.000434
     -2.66629      5.12972     12.04583        -0.001100     -0.000345     -0.000133
     -2.72400      5.21813     18.94823        -0.000155     -0.000714      0.000111
      3.15883      4.96834      1.66279        -0.001274      0.000199     -0.000415
      3.22430      5.10744      8.56258        -0.001137      0.001625     -0.000516
      3.15786      4.96879     15.49339        -0.000515     -0.000188      0.000989
      1.62823      3.31966      5.12252         0.001174      0.000266      0.000431
      1.66676      3.39847     12.04583         0.000840     -0.000776     -0.000135
      1.61904      3.30430     18.94823         0.000699      0.000232      0.000115
      4.77608      8.27241      6.26896        -0.000000      0.000001      0.001251
      4.77608      8.27241     20.15930        -0.000000      0.000003      0.000648
      4.77608      8.27241      2.89417         0.000003      0.000001      0.001704
      4.77608      8.27241     16.87383        -0.000000      0.000002      0.004351
 -----------------------------------------------------------------------------------
    total drift:                               -0.000020     -0.000096     -0.006800


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -917.82195251 eV

  energy  without entropy=     -917.82195251  energy(sigma->0) =     -917.82195251
 
 d Force = 0.2385787E-03[ 0.199E-03, 0.278E-03]  d Energy = 0.2456772E-03-0.710E-05
 d Force =-0.2699954E-01[-0.278E-01,-0.262E-01]  d Ewald  =-0.2699365E-01-0.589E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -43.19096     -0.00102      0.00008
     -0.00102    -43.19213      0.00011
      0.00008      0.00011    -43.44752
  FORCES: max atom, RMS     0.009949    0.003479
  FORCE total and by dimension    0.039511    0.008942
  Stress total and by dimension   74.958026   43.447518
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.301E-04   g(Stress)= 0.000E+00

 retain information from N=  7 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  22.6943
 eigenvalue spectrum of G is 65.7244 65.7244 11.2032 11.2032  1.0441  1.9803  1.9803


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   11.46: real time   11.52
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    66822. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24297. 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):      141.749
                            User time (sec):      129.188
                          System time (sec):       12.561
                         Elapsed time (sec):      142.341
  
                   Maximum memory used (kb):      130748.
                   Average memory used (kb):           0.
  
                          Minor page faults:        68475
                          Major page faults:            0
                 Voluntary context switches:         3342
